LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.90574 3.90574 3.90574 Created orthogonal box = (0 0 0) to (4.78353 2.76178 130.789) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.37805 5.52355 6.76494 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 = 12.1206 ghost atom cutoff = 12.1206 binsize = 6.0603, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2278.9159 -2278.9159 190106.97 -15004.282 -15004.282 600329.47 -2278.9159 0 100 -2314.0589 -2314.0589 304.68649 536.23297 2.4191611 375.40734 -2314.0589 0 200 -2314.2885 -2314.2885 564.42125 1598.8966 -2576.7226 2671.0898 -2314.2885 0 300 -2314.3161 -2314.3161 998.19385 1003.0741 403.84421 1587.6632 -2314.3161 0 400 -2314.3508 -2314.3508 39.585476 7.0412442 95.399939 16.315244 -2314.3508 0 500 -2314.3553 -2314.3553 25.260377 14.171309 51.551424 10.058397 -2314.3553 0 600 -2314.3553 -2314.3553 6.5044123 13.82967 -10.271936 15.955503 -2314.3553 0 700 -2314.7075 -2314.7075 1328.9755 1060.7457 4038.0938 -1111.9128 -2314.7075 0 800 -2320.5781 -2320.5781 4843.4143 8054.1469 12998.421 -6522.3248 -2320.5781 0 900 -2321.6992 -2321.6992 7661.6657 15303.426 -5234.4017 12915.973 -2321.6992 0 1000 -2322.1063 -2322.1063 -1289.624 -3674.9529 -2761.7656 2567.8466 -2322.1063 0 1100 -2322.3794 -2322.3794 -3343.2572 -963.02301 -6455.3635 -2611.3852 -2322.3794 0 1200 -2322.5963 -2322.5963 -2866.4686 -8850.218 2372.0662 -2121.254 -2322.5963 0 1300 -2322.7426 -2322.7426 681.99661 -1528.8499 1894.6741 1680.1656 -2322.7426 0 1400 -2322.7567 -2322.7567 -169.22897 248.50084 -547.47706 -208.71069 -2322.7567 0 1500 -2322.7656 -2322.7656 85.35202 174.67677 -1053.2537 1134.6329 -2322.7656 0 1600 -2322.7703 -2322.7703 -43.723614 -40.467565 20.798104 -111.50138 -2322.7703 0 1700 -2322.7775 -2322.7775 -119.1209 247.72491 -696.4753 91.387686 -2322.7775 0 1800 -2322.7781 -2322.7781 9.1465588 11.4552 -1.0326391 17.017116 -2322.7781 0 1900 -2322.7781 -2322.7781 -6.5474241 -3.6585695 -11.452603 -4.5311001 -2322.7781 0 2000 -2322.7781 -2322.7781 -8.0567078 -23.402133 1.2919942 -2.0599842 -2322.7781 0 2100 -2322.7781 -2322.7781 3.9986207 5.1367421 2.2577249 4.6013951 -2322.7781 0 2200 -2322.7781 -2322.7781 18.163758 34.811402 -7.9744678 27.65434 -2322.7781 0 2300 -2322.7781 -2322.7781 -4.8241576 -2.5699659 -2.547163 -9.3553438 -2322.7781 0 2400 -2322.7781 -2322.7781 2.1633037 0.51602785 -0.29162463 6.265508 -2322.7781 0 2500 -2322.7781 -2322.7781 -0.3168698 -0.53170507 -0.20353394 -0.2153704 -2322.7781 0 2600 -2322.7781 -2322.7781 -0.38549902 -0.42924593 -0.64233589 -0.084915245 -2322.7781 0 2700 -2322.7781 -2322.7781 -0.12585246 -0.090767772 -0.1242507 -0.16253892 -2322.7781 0 2800 -2322.7781 -2322.7781 -0.32771346 -0.27738953 -0.37470541 -0.33104545 -2322.7781 0 2846 -2322.7781 -2322.7781 0.25974455 0.24315051 0.13567019 0.40041295 -2322.7781 0 Loop time of 10.8638 on 1 procs for 2846 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2278.91594814 -2322.77813379 -2322.77813379 Force two-norm initial, final = 708.501 0.0005447 Force max component initial, final = 647.422 0.000431824 Final line search alpha, max atom move = 1 0.000431824 Iterations, force evaluations = 2846 5687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9071 | 6.9071 | 6.9071 | 0.0 | 63.58 Neigh | 2.7357 | 2.7357 | 2.7357 | 0.0 | 25.18 Comm | 0.40827 | 0.40827 | 0.40827 | 0.0 | 3.76 Output | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8119 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1436 Dangerous builds = 894 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2846 -2278.6574 -2278.6574 189138.62 39450.291 -67872.312 595837.88 -2278.6574 0 2900 -2312.7102 -2312.7102 2155.4232 2491.0452 791.26277 3183.9616 -2312.7102 0 3000 -2313.4928 -2313.4928 -8472.3286 -6813.0632 -17975.215 -628.70779 -2313.4928 0 3100 -2314.2034 -2314.2034 2686.7435 -7261.1734 15421.908 -100.50396 -2314.2034 0 3200 -2320.6628 -2320.6628 511.68873 1432.8076 1317.3838 -1215.1252 -2320.6628 0 3300 -2322.2236 -2322.2236 783.1328 102.35377 3120.3342 -873.28959 -2322.2236 0 3400 -2322.6111 -2322.6111 -201.65886 1325.1292 -1092.5665 -837.53929 -2322.6111 0 3500 -2322.878 -2322.878 2612.6416 4537.1653 -2041.124 5341.8834 -2322.878 0 3600 -2323.0894 -2323.0894 508.46799 237.84652 189.18154 1098.3759 -2323.0894 0 3700 -2323.1588 -2323.1588 -522.17695 -495.203 -614.34645 -456.98141 -2323.1588 0 3800 -2323.1979 -2323.1979 1024.9861 654.68074 2056.05 364.22772 -2323.1979 0 3900 -2323.2987 -2323.2987 -11.786121 -133.66238 -92.869996 191.17401 -2323.2987 0 4000 -2323.301 -2323.301 -50.307721 38.065587 12.455693 -201.44444 -2323.301 0 4100 -2323.3018 -2323.3018 63.845267 -132.89761 -164.95355 489.38696 -2323.3018 0 4200 -2323.3028 -2323.3028 -62.687952 -60.086144 -11.904533 -116.07318 -2323.3028 0 4300 -2323.3028 -2323.3028 -11.494588 -6.8192192 -1.1190287 -26.545515 -2323.3028 0 4400 -2323.3028 -2323.3028 -7.9948573 -21.870594 -13.635966 11.521988 -2323.3028 0 4500 -2323.3028 -2323.3028 -4.4315681 -8.5492619 -0.53469064 -4.2107518 -2323.3028 0 4600 -2323.3028 -2323.3028 15.266384 18.881754 24.381562 2.5358367 -2323.3028 0 4700 -2323.3028 -2323.3028 -4.2707161 0.16003812 -4.1274851 -8.8447014 -2323.3028 0 4800 -2323.3028 -2323.3028 0.17331376 0.62776029 -0.28135727 0.17353825 -2323.3028 0 4900 -2323.3028 -2323.3028 -1.0132375 -0.58366107 -1.0004125 -1.4556388 -2323.3028 0 5000 -2323.3028 -2323.3028 0.024864817 0.051366885 -0.13621057 0.15943813 -2323.3028 0 5100 -2323.3028 -2323.3028 0.018187864 0.023956771 0.01956124 0.011045581 -2323.3028 0 5200 -2323.3028 -2323.3028 0.00012478278 0.00048424906 -0.00041067992 0.0003007792 -2323.3028 0 5300 -2323.3028 -2323.3028 0.0010899168 0.0015932627 0.0010282528 0.00064823484 -2323.3028 0 5400 -2323.3028 -2323.3028 -1.6793906e-07 -7.7851174e-06 6.6499422e-06 6.3135802e-07 -2323.3028 0 5434 -2323.3028 -2323.3028 -8.1960485e-06 -3.3753881e-05 1.0094793e-05 -9.2905774e-07 -2323.3028 0 Loop time of 8.44069 on 1 procs for 2588 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2278.65743188 -2323.30281456 -2323.30281456 Force two-norm initial, final = 707.224 4.02487e-08 Force max component initial, final = 642.667 3.63207e-08 Final line search alpha, max atom move = 1 3.63207e-08 Iterations, force evaluations = 2588 5172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2496 | 5.2496 | 5.2496 | 0.0 | 62.19 Neigh | 2.1441 | 2.1441 | 2.1441 | 0.0 | 25.40 Comm | 0.37357 | 0.37357 | 0.37357 | 0.0 | 4.43 Output | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6728 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1079 Dangerous builds = 688 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5434 -2323.3028 -2323.3028 -8.1946338e-06 -3.3753688e-05 1.0096829e-05 -9.2704271e-07 -2323.3028 0 5475 -2323.3028 -2323.3028 2.2450835e-06 2.2992716e-06 3.5243984e-06 9.1158057e-07 -2323.3028 0 Loop time of 0.112346 on 1 procs for 41 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.30281456 -2323.30281456 -2323.30281456 Force two-norm initial, final = 3.96562e-08 4.75118e-09 Force max component initial, final = 3.6402e-08 3.80092e-09 Final line search alpha, max atom move = 1 3.80092e-09 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080875 | 0.080875 | 0.080875 | 0.0 | 71.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021176 | 0.0021176 | 0.0021176 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.06 Other | | 0.02929 | | | 26.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5475 -2323.0452 -2323.0452 1173.6688 -5948.8076 6366.425 3103.3889 -2323.0452 0 5500 -2323.0503 -2323.0503 76.247345 -22.845045 170.20415 81.382931 -2323.0503 0 5600 -2323.0508 -2323.0508 -7.6531498 18.276791 -21.074037 -20.162204 -2323.0508 0 5700 -2323.0508 -2323.0508 -1.3889451 0.48738685 -9.8218721 5.1676501 -2323.0508 0 5800 -2323.0508 -2323.0508 0.15778195 -2.3645653 -1.5518116 4.3897227 -2323.0508 0 5900 -2323.0508 -2323.0508 -0.58287901 0.72790854 -1.4985442 -0.97800139 -2323.0508 0 6000 -2323.0508 -2323.0508 -0.1713177 -0.49036453 -0.014609672 -0.0089789036 -2323.0508 0 6100 -2323.0508 -2323.0508 -0.048216507 0.048128949 -0.10937868 -0.083399789 -2323.0508 0 6200 -2323.0508 -2323.0508 -0.0032523777 -0.003667728 -0.0040293558 -0.0020600493 -2323.0508 0 6300 -2323.0508 -2323.0508 -0.00027006831 -6.2776328e-05 0.00013656566 -0.00088399426 -2323.0508 0 6400 -2323.0508 -2323.0508 -7.8943605e-05 -8.5931891e-05 -6.66004e-05 -8.4298524e-05 -2323.0508 0 6471 -2323.0508 -2323.0508 8.6753666e-07 1.2107525e-06 4.8709579e-07 9.0476165e-07 -2323.0508 0 Loop time of 2.00107 on 1 procs for 996 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 = -2323.04520445 -2323.05080845 -2323.05080845 Force two-norm initial, final = 10.0301 1.84992e-09 Force max component initial, final = 6.86594 1.3062e-09 Final line search alpha, max atom move = 1 1.3062e-09 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.563 | 1.563 | 1.563 | 0.0 | 78.11 Neigh | 0.18102 | 0.18102 | 0.18102 | 0.0 | 9.05 Comm | 0.076958 | 0.076958 | 0.076958 | 0.0 | 3.85 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.06 Other | | 0.1787 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 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 : 6471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6471 -2322.4096 -2322.4096 2968.6219 -5248.5358 6423.0045 7731.397 -2322.4096 0 6500 -2322.4319 -2322.4319 475.078 278.11069 748.26204 398.86126 -2322.4319 0 6600 -2322.434 -2322.434 -14.907621 -22.037828 7.0403102 -29.725346 -2322.434 0 6700 -2322.434 -2322.434 0.99371113 3.3253165 1.8735884 -2.2177715 -2322.434 0 6800 -2322.434 -2322.434 0.052351949 0.099223127 -0.013308374 0.071141095 -2322.434 0 6804 -2322.434 -2322.434 0.1185483 0.19277643 0.044150565 0.1187179 -2322.434 0 Loop time of 0.677685 on 1 procs for 333 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.40957353 -2322.43402301 -2322.43402301 Force two-norm initial, final = 12.5047 0.000373929 Force max component initial, final = 8.33855 0.000208002 Final line search alpha, max atom move = 1 0.000208002 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43032 | 0.43032 | 0.43032 | 0.0 | 63.50 Neigh | 0.16795 | 0.16795 | 0.16795 | 0.0 | 24.78 Comm | 0.028165 | 0.028165 | 0.028165 | 0.0 | 4.16 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.05 Other | | 0.05082 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 155 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 : 6804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6804 -2321.6201 -2321.6201 3932.4264 -4254.7375 5981.9874 10070.029 -2321.6201 0 6900 -2321.6585 -2321.6585 216.43782 10.860681 67.367741 571.08505 -2321.6585 0 7000 -2321.6586 -2321.6586 -0.4390532 2.7397391 -2.6388519 -1.4180468 -2321.6586 0 7100 -2321.6586 -2321.6586 -16.316973 -33.775808 -7.5415709 -7.6335404 -2321.6586 0 7200 -2321.6586 -2321.6586 0.53910749 -1.84598 -0.74071778 4.2040203 -2321.6586 0 7300 -2321.6586 -2321.6586 -0.97070588 -2.0100806 -0.28956382 -0.61247325 -2321.6586 0 7400 -2321.6586 -2321.6586 0.050235638 -0.18572776 0.33207285 0.0043618323 -2321.6586 0 7500 -2321.6586 -2321.6586 0.0092940356 0.021778245 0.0042484531 0.0018554092 -2321.6586 0 7585 -2321.6586 -2321.6586 2.8136376e-06 2.7540707e-06 2.954089e-06 2.732753e-06 -2321.6586 0 Loop time of 1.61247 on 1 procs for 781 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 = -2321.62013804 -2321.65862417 -2321.65862417 Force two-norm initial, final = 13.8485 7.47407e-09 Force max component initial, final = 10.8626 3.18688e-09 Final line search alpha, max atom move = 1 3.18688e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1619 | 1.1619 | 1.1619 | 0.0 | 72.06 Neigh | 0.26184 | 0.26184 | 0.26184 | 0.0 | 16.24 Comm | 0.06604 | 0.06604 | 0.06604 | 0.0 | 4.10 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.05 Other | | 0.1217 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 202 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7585 -2320.8438 -2320.8438 3942.9338 -3511.5207 4993.8493 10346.473 -2320.8438 0 7600 -2320.8756 -2320.8756 -635.90428 -75.896124 -608.91697 -1222.8997 -2320.8756 0 7700 -2320.8824 -2320.8824 311.91621 133.84504 615.72181 186.1818 -2320.8824 0 7800 -2320.8825 -2320.8825 -0.24951998 3.1783546 -3.1797906 -0.74712395 -2320.8825 0 7900 -2320.8825 -2320.8825 1.2143491 6.7040254 -2.6229013 -0.43807689 -2320.8825 0 8000 -2320.8825 -2320.8825 0.50631954 0.78124992 0.39585053 0.34185816 -2320.8825 0 8100 -2320.8825 -2320.8825 -0.95946699 -1.0080815 -0.56472253 -1.305597 -2320.8825 0 8200 -2320.8825 -2320.8825 -0.12717356 -0.023124463 -0.061053304 -0.2973429 -2320.8825 0 8300 -2320.8825 -2320.8825 -0.015821454 0.032095095 -0.011507855 -0.068051602 -2320.8825 0 8400 -2320.8825 -2320.8825 -0.00048321626 -0.0037362625 -0.0017389218 0.0040255355 -2320.8825 0 8500 -2320.8825 -2320.8825 -1.6954864e-05 3.7602312e-06 -3.1930436e-05 -2.2694388e-05 -2320.8825 0 8600 -2320.8825 -2320.8825 -5.5203308e-07 -6.3008647e-07 -6.1299414e-07 -4.1301863e-07 -2320.8825 0 8676 -2320.8825 -2320.8825 -1.1278823e-08 5.20431e-08 6.5012371e-08 -1.5089194e-07 -2320.8825 0 Loop time of 2.31571 on 1 procs for 1091 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.84381513 -2320.88248809 -2320.88248809 Force two-norm initial, final = 13.3878 2.11666e-10 Force max component initial, final = 11.1634 1.62797e-10 Final line search alpha, max atom move = 1 1.62797e-10 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7371 | 1.7371 | 1.7371 | 0.0 | 75.01 Neigh | 0.28164 | 0.28164 | 0.28164 | 0.0 | 12.16 Comm | 0.085864 | 0.085864 | 0.085864 | 0.0 | 3.71 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.05 Other | | 0.2095 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 196 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8676 -2320.1741 -2320.1741 3510.8543 -2662.5366 4218.1147 8976.9847 -2320.1741 0 8700 -2320.2003 -2320.2003 -197.00283 -181.30525 -96.94722 -312.75601 -2320.2003 0 8800 -2320.2036 -2320.2036 22.338736 80.200407 41.58971 -54.773911 -2320.2036 0 8900 -2320.2037 -2320.2037 -3.8151469 -8.2928589 5.8880079 -9.0405898 -2320.2037 0 9000 -2320.2037 -2320.2037 -4.2114414 -1.4172581 -2.8877789 -8.3292873 -2320.2037 0 9100 -2320.2037 -2320.2037 -0.036731874 0.11478123 -0.22621482 0.0012379692 -2320.2037 0 9187 -2320.2037 -2320.2037 -0.013293269 -0.021495327 0.043226133 -0.061610614 -2320.2037 0 Loop time of 2.0208 on 1 procs for 511 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 = -2320.17405607 -2320.20365666 -2320.20365666 Force two-norm initial, final = 11.4629 0.000142595 Force max component initial, final = 9.68796 6.6488e-05 Final line search alpha, max atom move = 1 6.6488e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3089 | 1.3089 | 1.3089 | 0.0 | 64.77 Neigh | 0.41956 | 0.41956 | 0.41956 | 0.0 | 20.76 Comm | 0.10249 | 0.10249 | 0.10249 | 0.0 | 5.07 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.04 Other | | 0.189 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9187 -2319.6629 -2319.6629 2567.7987 -1899.3596 2829.8502 6772.9054 -2319.6629 0 9200 -2319.6769 -2319.6769 158.22867 582.27538 -250.83294 143.24358 -2319.6769 0 9300 -2319.68 -2319.68 -496.87745 -634.36497 -438.50406 -417.76334 -2319.68 0 9400 -2319.6802 -2319.6802 -0.5165184 0.40635261 -2.4672717 0.51136393 -2319.6802 0 9500 -2319.6802 -2319.6802 -0.27805599 -0.57301429 -0.4179729 0.15681922 -2319.6802 0 9600 -2319.6802 -2319.6802 1.1179826 1.5394484 -0.59519742 2.4096968 -2319.6802 0 9695 -2319.6802 -2319.6802 -0.0038447325 0.022243913 0.0033079544 -0.037086065 -2319.6802 0 Loop time of 1.98055 on 1 procs for 508 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.66292723 -2319.68023933 -2319.68023933 Force two-norm initial, final = 8.48412 9.30425e-05 Force max component initial, final = 7.31083 4.00305e-05 Final line search alpha, max atom move = 1 4.00305e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3136 | 1.3136 | 1.3136 | 0.0 | 66.32 Neigh | 0.31876 | 0.31876 | 0.31876 | 0.0 | 16.09 Comm | 0.098313 | 0.098313 | 0.098313 | 0.0 | 4.96 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.04 Other | | 0.2491 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 182 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9695 -2319.3378 -2319.3378 1676.8957 -1098.8825 1754.2671 4375.3025 -2319.3378 0 9700 -2319.342 -2319.342 -4092.4601 -5828.9354 -1776.294 -4672.1508 -2319.342 0 9800 -2319.345 -2319.345 -54.892489 -40.93191 -49.021072 -74.724484 -2319.345 0 9900 -2319.345 -2319.345 21.377784 22.67945 20.402781 21.05112 -2319.345 0 10000 -2319.345 -2319.345 0.3157676 -1.3406626 0.65286234 1.635103 -2319.345 0 10100 -2319.345 -2319.345 -0.47475849 -0.67262532 -0.31578007 -0.43587008 -2319.345 0 10200 -2319.345 -2319.345 -0.039929874 -0.32118048 -0.18943131 0.39082216 -2319.345 0 10300 -2319.345 -2319.345 0.13522444 0.093129525 0.10267422 0.20986958 -2319.345 0 10400 -2319.345 -2319.345 -0.012309196 -0.027191799 -0.010974083 0.0012382942 -2319.345 0 10500 -2319.345 -2319.345 -0.034626946 -0.042646908 0.073387674 -0.13462161 -2319.345 0 10600 -2319.345 -2319.345 -0.0020848514 0.00096634429 -0.00060439377 -0.0066165046 -2319.345 0 10700 -2319.345 -2319.345 -0.0048276049 -0.0011292415 -0.00054072688 -0.012812846 -2319.345 0 10800 -2319.345 -2319.345 2.147101e-06 2.9350006e-05 4.5973274e-05 -6.8881977e-05 -2319.345 0 10884 -2319.345 -2319.345 -1.7173917e-07 4.6975989e-07 3.5544621e-07 -1.3404236e-06 -2319.345 0 Loop time of 4.50305 on 1 procs for 1189 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.33779358 -2319.34501222 -2319.34501222 Force two-norm initial, final = 5.41745 1.62808e-09 Force max component initial, final = 4.72354 1.44709e-09 Final line search alpha, max atom move = 1 1.44709e-09 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4307 | 3.4307 | 3.4307 | 0.0 | 76.19 Neigh | 0.37016 | 0.37016 | 0.37016 | 0.0 | 8.22 Comm | 0.17365 | 0.17365 | 0.17365 | 0.0 | 3.86 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.01 Modify | 0.0016105 | 0.0016105 | 0.0016105 | 0.0 | 0.04 Other | | 0.5265 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10884 -2319.2113 -2319.2113 582.93433 -577.06739 644.97987 1680.8905 -2319.2113 0 10900 -2319.2122 -2319.2122 66.490209 -462.00879 -130.47469 791.95411 -2319.2122 0 11000 -2319.2124 -2319.2124 -0.84489149 -19.88051 9.5078786 7.8379567 -2319.2124 0 11097 -2319.2124 -2319.2124 0.79022947 -0.18872438 1.2374479 1.3219648 -2319.2124 0 Loop time of 0.591797 on 1 procs for 213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.2112726 -2319.2123988 -2319.2123988 Force two-norm initial, final = 2.11821 0.00254556 Force max component initial, final = 1.81486 0.00142731 Final line search alpha, max atom move = 1 0.00142731 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32989 | 0.32989 | 0.32989 | 0.0 | 55.74 Neigh | 0.19155 | 0.19155 | 0.19155 | 0.0 | 32.37 Comm | 0.025584 | 0.025584 | 0.025584 | 0.0 | 4.32 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.05 Other | | 0.04443 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 146 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11097 -2319.2872 -2319.2872 -342.48127 231.13444 -348.82466 -909.75359 -2319.2872 0 11100 -2319.2872 -2319.2872 136.50885 -522.0866 402.81584 528.79732 -2319.2872 0 11200 -2319.2875 -2319.2875 -42.396094 -54.769419 -52.776468 -19.642394 -2319.2875 0 11300 -2319.2875 -2319.2875 -1.5274924 -2.783563 -2.8122143 1.0133001 -2319.2875 0 11400 -2319.2875 -2319.2875 -0.0084289094 0.022387619 -0.016057267 -0.03161708 -2319.2875 0 11451 -2319.2875 -2319.2875 -0.00014927946 -0.0013674605 0.0016774479 -0.00075782584 -2319.2875 0 Loop time of 1.26236 on 1 procs for 354 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 = -2319.28720788 -2319.28752075 -2319.28752075 Force two-norm initial, final = 1.11961 1.52466e-05 Force max component initial, final = 0.982299 3.36048e-06 Final line search alpha, max atom move = 1 3.36048e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96704 | 0.96704 | 0.96704 | 0.0 | 76.61 Neigh | 0.16088 | 0.16088 | 0.16088 | 0.0 | 12.74 Comm | 0.028487 | 0.028487 | 0.028487 | 0.0 | 2.26 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.04 Other | | 0.1054 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11451 -2319.562 -2319.562 -1299.8967 900.11771 -1353.7589 -3446.0489 -2319.562 0 11500 -2319.5665 -2319.5665 138.34027 -138.77865 149.4515 404.34797 -2319.5665 0 11600 -2319.5667 -2319.5667 29.815311 31.405323 58.907247 -0.86663695 -2319.5667 0 11700 -2319.5667 -2319.5667 5.6949813 -11.794969 16.178219 12.701694 -2319.5667 0 11800 -2319.5667 -2319.5667 -1.6083352 -0.88757721 -1.6859489 -2.2514796 -2319.5667 0 11900 -2319.5667 -2319.5667 -1.0525106 -0.68745611 -2.423159 -0.046916744 -2319.5667 0 12000 -2319.5667 -2319.5667 0.55840977 0.3589217 1.4639204 -0.14761277 -2319.5667 0 12100 -2319.5667 -2319.5667 -0.30763442 -0.45597503 -0.46567241 -0.001255816 -2319.5667 0 12200 -2319.5667 -2319.5667 -0.0055100187 0.03047035 -0.021061601 -0.025938806 -2319.5667 0 12300 -2319.5667 -2319.5667 -0.0020481813 -0.0028380688 0.0001952021 -0.0035016771 -2319.5667 0 12400 -2319.5667 -2319.5667 -1.8946764e-06 2.2037443e-07 -3.8407774e-06 -2.0636263e-06 -2319.5667 0 12436 -2319.5667 -2319.5667 -7.5681921e-07 -5.6914911e-06 6.8128342e-06 -3.3918008e-06 -2319.5667 0 Loop time of 3.32855 on 1 procs for 985 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.56196887 -2319.56667494 -2319.56667494 Force two-norm initial, final = 4.26377 1.22133e-08 Force max component initial, final = 3.72076 7.35538e-09 Final line search alpha, max atom move = 1 7.35538e-09 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5638 | 2.5638 | 2.5638 | 0.0 | 77.02 Neigh | 0.266 | 0.266 | 0.266 | 0.0 | 7.99 Comm | 0.11253 | 0.11253 | 0.11253 | 0.0 | 3.38 Output | 0.01004 | 0.01004 | 0.01004 | 0.0 | 0.30 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.04 Other | | 0.375 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 170 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12436 -2320.0283 -2320.0283 -2111.7728 1748.6002 -2340.3764 -5743.5421 -2320.0283 0 12500 -2320.0413 -2320.0413 -150.7781 -260.06002 -64.833069 -127.4412 -2320.0413 0 12600 -2320.0416 -2320.0416 4.6028949 4.7923697 8.2433678 0.77294702 -2320.0416 0 12700 -2320.0416 -2320.0416 -4.243813 -14.023771 0.90582481 0.38650735 -2320.0416 0 12800 -2320.0416 -2320.0416 1.0019134 9.3058738 -7.4980272 1.1978935 -2320.0416 0 12900 -2320.0416 -2320.0416 0.88424591 -0.28597404 1.1912627 1.7474491 -2320.0416 0 13000 -2320.0416 -2320.0416 -0.0040184557 0.0038075775 -0.018495493 0.0026325488 -2320.0416 0 13100 -2320.0416 -2320.0416 -0.0084056552 -0.00049542674 -0.0151226 -0.0095989394 -2320.0416 0 13140 -2320.0416 -2320.0416 -0.0015034372 -0.02403417 0.013254331 0.0062695276 -2320.0416 0 Loop time of 2.62818 on 1 procs for 704 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.02832395 -2320.04159323 -2320.04159323 Force two-norm initial, final = 7.20618 3.05137e-05 Force max component initial, final = 6.20085 2.59428e-05 Final line search alpha, max atom move = 1 2.59428e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.94 | 1.94 | 1.94 | 0.0 | 73.81 Neigh | 0.26748 | 0.26748 | 0.26748 | 0.0 | 10.18 Comm | 0.088532 | 0.088532 | 0.088532 | 0.0 | 3.37 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.03 Other | | 0.3311 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 159 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13140 -2320.6604 -2320.6604 -2914.8949 2265.5424 -3307.333 -7702.8941 -2320.6604 0 13200 -2320.6839 -2320.6839 -111.90151 -303.12868 -127.74774 95.171895 -2320.6839 0 13300 -2320.6847 -2320.6847 22.458385 10.349333 46.858817 10.167005 -2320.6847 0 13400 -2320.6847 -2320.6847 -1.9031112 5.0545075 -12.401562 1.6377211 -2320.6847 0 13500 -2320.6847 -2320.6847 1.2075765 -2.3210273 5.1621522 0.78160453 -2320.6847 0 13600 -2320.6847 -2320.6847 -0.0217778 -0.24118308 -0.17817313 0.35402281 -2320.6847 0 13657 -2320.6847 -2320.6847 -0.03138469 -0.085467283 -0.090673987 0.081987201 -2320.6847 0 Loop time of 1.33043 on 1 procs for 517 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 = -2320.66041651 -2320.68470214 -2320.68470214 Force two-norm initial, final = 9.70816 0.000190128 Force max component initial, final = 8.31509 9.78667e-05 Final line search alpha, max atom move = 1 9.78667e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87814 | 0.87814 | 0.87814 | 0.0 | 66.00 Neigh | 0.31623 | 0.31623 | 0.31623 | 0.0 | 23.77 Comm | 0.057116 | 0.057116 | 0.057116 | 0.0 | 4.29 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.04 Other | | 0.07828 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 226 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13657 -2321.4124 -2321.4124 -3409.337 3011.8826 -4236.7659 -9003.1276 -2321.4124 0 13700 -2321.4445 -2321.4445 351.32712 201.69086 616.43778 235.85273 -2321.4445 0 13800 -2321.4462 -2321.4462 3.1216783 17.73542 -4.0894605 -4.2809246 -2321.4462 0 13900 -2321.4463 -2321.4463 -49.121789 -39.516883 -97.713899 -10.134586 -2321.4463 0 14000 -2321.4463 -2321.4463 -8.003355 -11.757881 -6.96569 -5.2864937 -2321.4463 0 14100 -2321.4463 -2321.4463 0.17584233 0.65905967 -0.0058674976 -0.12566519 -2321.4463 0 14156 -2321.4463 -2321.4463 -0.24661261 -0.25862805 0.087282045 -0.56849181 -2321.4463 0 Loop time of 1.19064 on 1 procs for 499 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 = -2321.41235121 -2321.44626157 -2321.44626157 Force two-norm initial, final = 11.6069 0.000726416 Force max component initial, final = 9.71685 0.000613588 Final line search alpha, max atom move = 1 0.000613588 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83044 | 0.83044 | 0.83044 | 0.0 | 69.75 Neigh | 0.2208 | 0.2208 | 0.2208 | 0.0 | 18.54 Comm | 0.062068 | 0.062068 | 0.062068 | 0.0 | 5.21 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.04 Other | | 0.07673 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 188 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14156 -2322.2046 -2322.2046 -3662.4305 3743.2436 -5093.15 -9637.385 -2322.2046 0 14200 -2322.2401 -2322.2401 111.22231 196.42296 -49.09956 186.34354 -2322.2401 0 14300 -2322.2422 -2322.2422 -77.649371 -42.509396 69.923809 -260.36253 -2322.2422 0 14400 -2322.2422 -2322.2422 2.7337828 -2.8440682 -1.9821425 13.027559 -2322.2422 0 14500 -2322.2422 -2322.2422 -2.2371224 4.8448795 -3.0236303 -8.5326166 -2322.2422 0 14600 -2322.2422 -2322.2422 2.0534294 4.3707208 0.79450842 0.9950589 -2322.2422 0 14700 -2322.2422 -2322.2422 -0.020978819 -0.070314519 -0.04058924 0.047967302 -2322.2422 0 14751 -2322.2422 -2322.2422 0.046585409 0.075943211 0.040479512 0.023333503 -2322.2422 0 Loop time of 1.29997 on 1 procs for 595 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 = -2322.20457365 -2322.24220251 -2322.24220251 Force two-norm initial, final = 12.8158 0.000107259 Force max component initial, final = 10.3992 8.19129e-05 Final line search alpha, max atom move = 1 8.19129e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87421 | 0.87421 | 0.87421 | 0.0 | 67.25 Neigh | 0.28843 | 0.28843 | 0.28843 | 0.0 | 22.19 Comm | 0.045975 | 0.045975 | 0.045975 | 0.0 | 3.54 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.05 Other | | 0.09053 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 224 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14751 -2322.9042 -2322.9042 -3082.8258 4597.4103 -5787.9362 -8057.9516 -2322.9042 0 14800 -2322.9315 -2322.9315 -381.08126 -612.37893 -728.15375 197.2889 -2322.9315 0 14900 -2322.9327 -2322.9327 2.4412028 22.474646 -14.64885 -0.50218733 -2322.9327 0 15000 -2322.9327 -2322.9327 -2.9507197 0.043248816 -3.398805 -5.4966028 -2322.9327 0 15100 -2322.9327 -2322.9327 -4.7449922 -7.2048079 -1.4075479 -5.6226209 -2322.9327 0 15200 -2322.9327 -2322.9327 0.50278383 0.50859361 0.32554635 0.67421152 -2322.9327 0 15300 -2322.9327 -2322.9327 0.015767804 -0.0034048964 -0.015474347 0.066182654 -2322.9327 0 15319 -2322.9327 -2322.9327 -0.26280514 -0.21744154 -0.32937141 -0.24160248 -2322.9327 0 Loop time of 1.25896 on 1 procs for 568 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.90421764 -2322.93270076 -2322.93270076 Force two-norm initial, final = 12.1002 0.000511389 Force max component initial, final = 8.6929 0.000355323 Final line search alpha, max atom move = 1 0.000355323 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88761 | 0.88761 | 0.88761 | 0.0 | 70.50 Neigh | 0.20431 | 0.20431 | 0.20431 | 0.0 | 16.23 Comm | 0.053804 | 0.053804 | 0.053804 | 0.0 | 4.27 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.05 Other | | 0.1125 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 189 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15319 -2323.3153 -2323.3153 -1746.724 5526.2954 -6140.6408 -4625.8265 -2323.3153 0 15400 -2323.3257 -2323.3257 506.90214 615.6052 320.958 584.14324 -2323.3257 0 15500 -2323.3259 -2323.3259 2.1605073 1.4742335 1.1955881 3.8117002 -2323.3259 0 15600 -2323.3259 -2323.3259 0.60151891 1.0547375 0.16523727 0.58458199 -2323.3259 0 15700 -2323.3259 -2323.3259 0.081851163 0.48963475 -0.52097131 0.27689005 -2323.3259 0 15800 -2323.3259 -2323.3259 0.0011343952 -0.0027518449 -0.073435973 0.079591003 -2323.3259 0 15900 -2323.3259 -2323.3259 -0.15185824 -0.1504388 -0.29843187 -0.0067040389 -2323.3259 0 16000 -2323.3259 -2323.3259 -0.024493024 -0.12601174 0.059125651 -0.0065929805 -2323.3259 0 16076 -2323.3259 -2323.3259 0.00024222057 0.0024920268 -0.0028251648 0.0010597997 -2323.3259 0 Loop time of 2.02455 on 1 procs for 757 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.31528824 -2323.32585685 -2323.32585685 Force two-norm initial, final = 10.3303 1.07016e-05 Force max component initial, final = 6.62328 3.04764e-06 Final line search alpha, max atom move = 1 3.04764e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5618 | 1.5618 | 1.5618 | 0.0 | 77.14 Neigh | 0.17176 | 0.17176 | 0.17176 | 0.0 | 8.48 Comm | 0.063404 | 0.063404 | 0.063404 | 0.0 | 3.13 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.04 Other | | 0.2266 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 142 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16076 -2323.2136 -2323.2136 509.20988 6201.0704 -6035.2557 1361.8149 -2323.2136 0 16100 -2323.216 -2323.216 18.501404 151.07 28.663601 -124.22939 -2323.216 0 16200 -2323.2161 -2323.2161 -3.6491389 -1.1459747 -17.548047 7.7466053 -2323.2161 0 16300 -2323.2161 -2323.2161 -1.9855401 -2.6579111 -1.3037196 -1.9949897 -2323.2161 0 16400 -2323.2161 -2323.2161 -0.27991153 0.030966281 -0.43309772 -0.43760316 -2323.2161 0 16500 -2323.2161 -2323.2161 -1.2020025 -0.63562786 -1.6890781 -1.2813015 -2323.2161 0 16600 -2323.2161 -2323.2161 -0.51506902 -0.39302389 -0.93142109 -0.22076208 -2323.2161 0 16700 -2323.2161 -2323.2161 -0.10144161 -0.29641116 -0.068628739 0.060715069 -2323.2161 0 16800 -2323.2161 -2323.2161 -0.023297551 -0.06596771 0.010947412 -0.014872355 -2323.2161 0 16900 -2323.2161 -2323.2161 -2.8347819e-05 -0.00060010637 0.00043851967 7.6543245e-05 -2323.2161 0 16998 -2323.2161 -2323.2161 -6.789998e-07 -6.680197e-07 -2.5925935e-07 -1.1097203e-06 -2323.2161 0 Loop time of 1.7796 on 1 procs for 922 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 = -2323.21355677 -2323.21609328 -2323.21609328 Force two-norm initial, final = 9.4584 8.11401e-09 Force max component initial, final = 6.68777 1.89179e-09 Final line search alpha, max atom move = 1 1.89179e-09 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3742 | 1.3742 | 1.3742 | 0.0 | 77.22 Neigh | 0.15449 | 0.15449 | 0.15449 | 0.0 | 8.68 Comm | 0.067661 | 0.067661 | 0.067661 | 0.0 | 3.80 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.06 Other | | 0.182 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 16998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16998 -2322.4384 -2322.4384 3513.2945 6430.2182 -5373.4392 9483.1046 -2322.4384 0 17000 -2322.4421 -2322.4421 158.94453 210.95779 1438.7925 -1172.9167 -2322.4421 0 17100 -2322.4742 -2322.4742 124.59311 -403.83136 203.04678 574.56392 -2322.4742 0 17200 -2322.4743 -2322.4743 0.39482545 -10.270936 15.500734 -4.0453216 -2322.4743 0 17300 -2322.4743 -2322.4743 8.743163 7.7100479 24.394393 -5.8749523 -2322.4743 0 17400 -2322.4743 -2322.4743 0.48196813 0.72474538 0.27253911 0.4486199 -2322.4743 0 17500 -2322.4743 -2322.4743 -0.16547459 -0.15474829 -0.17559434 -0.16608113 -2322.4743 0 17600 -2322.4743 -2322.4743 -0.029056516 -0.1199752 0.059475664 -0.026670009 -2322.4743 0 17627 -2322.4743 -2322.4743 0.091404128 0.10216407 0.074893311 0.097155008 -2322.4743 0 Loop time of 1.59352 on 1 procs for 629 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.43843242 -2322.47427659 -2322.47427659 Force two-norm initial, final = 14.019 0.000173472 Force max component initial, final = 10.2277 0.000110186 Final line search alpha, max atom move = 1 0.000110186 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1262 | 1.1262 | 1.1262 | 0.0 | 70.68 Neigh | 0.26062 | 0.26062 | 0.26062 | 0.0 | 16.35 Comm | 0.058962 | 0.058962 | 0.058962 | 0.0 | 3.70 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.04 Other | | 0.1469 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 218 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17627 -2321.0119 -2321.0119 6645.3157 6041.5681 -4247.1945 18141.574 -2321.0119 0 17700 -2321.1292 -2321.1292 230.90789 192.98504 221.66148 278.07715 -2321.1292 0 17800 -2321.1307 -2321.1307 167.76454 111.90919 113.34465 278.03978 -2321.1307 0 17900 -2321.1308 -2321.1308 -9.9270295 -14.75636 -11.202427 -3.8223017 -2321.1308 0 18000 -2321.1308 -2321.1308 0.14335107 2.4140049 -1.0741529 -0.90979888 -2321.1308 0 18100 -2321.1308 -2321.1308 -1.0799455 -0.12462626 -4.9342421 1.8190318 -2321.1308 0 18200 -2321.1308 -2321.1308 0.065161642 0.072901834 -0.0094192916 0.13200238 -2321.1308 0 18300 -2321.1308 -2321.1308 0.018339662 0.016951827 0.022173351 0.015893807 -2321.1308 0 18348 -2321.1308 -2321.1308 -7.4744797e-05 0.00077226643 2.7075468e-05 -0.0010235763 -2321.1308 0 Loop time of 1.73317 on 1 procs for 721 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 = -2321.01185114 -2321.130785 -2321.130785 Force two-norm initial, final = 21.9873 5.17043e-06 Force max component initial, final = 19.5698 1.10403e-06 Final line search alpha, max atom move = 1 1.10403e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1159 | 1.1159 | 1.1159 | 0.0 | 64.39 Neigh | 0.3271 | 0.3271 | 0.3271 | 0.0 | 18.87 Comm | 0.083286 | 0.083286 | 0.083286 | 0.0 | 4.81 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.04 Other | | 0.2059 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 218 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18348 -2319.1468 -2319.1468 9148.1469 4907.8599 -3020.1854 25556.766 -2319.1468 0 18400 -2319.3516 -2319.3516 -363.91775 -325.2239 -205.60053 -560.92881 -2319.3516 0 18500 -2319.3628 -2319.3628 11.700514 -3.2493035 -47.399181 85.750028 -2319.3628 0 18600 -2319.363 -2319.363 -9.7659268 -47.630134 7.4236315 10.908722 -2319.363 0 18700 -2319.363 -2319.363 -0.4425745 -0.4342227 -0.33443258 -0.55906823 -2319.363 0 18800 -2319.363 -2319.363 -1.1828985 -0.79814666 -0.86319495 -1.887354 -2319.363 0 18900 -2319.363 -2319.363 -0.65800416 -0.96599026 -0.6669276 -0.34109461 -2319.363 0 19000 -2319.363 -2319.363 0.1879922 0.3540159 0.25358046 -0.043619747 -2319.363 0 19062 -2319.363 -2319.363 -0.2565137 -0.15539523 -0.29608856 -0.3180573 -2319.363 0 Loop time of 1.39913 on 1 procs for 714 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.14679856 -2319.36304815 -2319.36304815 Force two-norm initial, final = 29.4824 0.000499499 Force max component initial, final = 27.5789 0.000343178 Final line search alpha, max atom move = 1 0.000343178 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 72.35 Neigh | 0.22811 | 0.22811 | 0.22811 | 0.0 | 16.30 Comm | 0.050688 | 0.050688 | 0.050688 | 0.0 | 3.62 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.05 Other | | 0.1071 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 226 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19062 -2317.119 -2317.119 10277.448 3392.5032 -1976.6903 29416.53 -2317.119 0 19100 -2317.3801 -2317.3801 1675.5849 3746.9617 621.7217 658.07136 -2317.3801 0 19200 -2317.3961 -2317.3961 -576.25571 -978.19941 39.141843 -789.70956 -2317.3961 0 19300 -2317.3966 -2317.3966 5.1426116 -17.20274 -41.506481 74.137055 -2317.3966 0 19400 -2317.3966 -2317.3966 -2.2950243 -4.3902443 -5.9032487 3.4084201 -2317.3966 0 19500 -2317.3966 -2317.3966 -0.36210386 -0.38693645 0.18766111 -0.88703625 -2317.3966 0 19600 -2317.3966 -2317.3966 -0.30004751 -0.33541379 0.19149812 -0.75622686 -2317.3966 0 19700 -2317.3966 -2317.3966 -0.059813786 0.067264164 -0.20525684 -0.041448678 -2317.3966 0 19800 -2317.3966 -2317.3966 -0.1812961 -0.11723476 -0.52627933 0.099625781 -2317.3966 0 19828 -2317.3966 -2317.3966 -0.0005744649 0.062422212 -0.070599667 0.0064540599 -2317.3966 0 Loop time of 1.89283 on 1 procs for 766 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 = -2317.11895135 -2317.39660803 -2317.39660803 Force two-norm initial, final = 33.448 0.000176285 Force max component initial, final = 31.7603 7.62717e-05 Final line search alpha, max atom move = 1 7.62717e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2992 | 1.2992 | 1.2992 | 0.0 | 68.64 Neigh | 0.32839 | 0.32839 | 0.32839 | 0.0 | 17.35 Comm | 0.13767 | 0.13767 | 0.13767 | 0.0 | 7.27 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.04 Other | | 0.1266 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 270 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19828 -2315.1298 -2315.1298 10605.226 2098.1877 -1157.8291 30875.32 -2315.1298 0 19900 -2315.4179 -2315.4179 -3653.613 -162.7584 -5463.2938 -5334.7869 -2315.4179 0 20000 -2315.4233 -2315.4233 7.659761 -19.47807 -10.131157 52.58851 -2315.4233 0 20100 -2315.4234 -2315.4234 -65.300943 -76.953062 -69.240388 -49.709381 -2315.4234 0 20200 -2315.4234 -2315.4234 -3.0240097 -10.453876 0.98673137 0.39511604 -2315.4234 0 20300 -2315.4234 -2315.4234 -0.69437265 -0.3990712 -1.8835423 0.19949559 -2315.4234 0 20400 -2315.4234 -2315.4234 -0.05183958 -0.030561303 -0.16973464 0.0447772 -2315.4234 0 20500 -2315.4234 -2315.4234 -0.063804444 -0.065355552 0.008665432 -0.13472321 -2315.4234 0 20548 -2315.4234 -2315.4234 -0.11320743 0.21740323 -0.037296863 -0.51972864 -2315.4234 0 Loop time of 2.67919 on 1 procs for 720 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.12976278 -2315.42340509 -2315.42340509 Force two-norm initial, final = 34.8775 0.000613066 Force max component initial, final = 33.3554 0.00056143 Final line search alpha, max atom move = 1 0.00056143 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9064 | 1.9064 | 1.9064 | 0.0 | 71.16 Neigh | 0.48938 | 0.48938 | 0.48938 | 0.0 | 18.27 Comm | 0.083448 | 0.083448 | 0.083448 | 0.0 | 3.11 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.03 Other | | 0.199 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 236 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20548 -2313.2919 -2313.2919 9916.6904 606.08116 -651.51806 29795.508 -2313.2919 0 20600 -2313.5537 -2313.5537 801.44548 2284.7728 -367.04424 486.60785 -2313.5537 0 20700 -2313.5625 -2313.5625 -48.0608 -208.83603 -30.458383 95.112014 -2313.5625 0 20800 -2313.5626 -2313.5626 -23.936796 60.498513 -100.09578 -32.213116 -2313.5626 0 20900 -2313.5626 -2313.5626 7.4483373 3.3537646 8.4865899 10.504657 -2313.5626 0 21000 -2313.5627 -2313.5627 -5.0824913 -0.47256397 -4.1151566 -10.659753 -2313.5627 0 21100 -2313.5627 -2313.5627 -2.5180946 -1.1471151 -4.5806259 -1.8265426 -2313.5627 0 21200 -2313.5627 -2313.5627 -0.45264697 -0.39961435 -1.7913581 0.8330315 -2313.5627 0 21300 -2313.5627 -2313.5627 0.1569845 0.66605172 -0.16842236 -0.026675878 -2313.5627 0 21400 -2313.5627 -2313.5627 0.0075456583 -0.029553217 0.023478168 0.028712023 -2313.5627 0 21500 -2313.5627 -2313.5627 0.056627374 0.06195542 0.080717544 0.027209157 -2313.5627 0 21505 -2313.5627 -2313.5627 -1.8095381e-05 -0.0019627132 -0.0040057599 0.005914187 -2313.5627 0 Loop time of 2.60188 on 1 procs for 957 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.29194098 -2313.56265082 -2313.56265082 Force two-norm initial, final = 33.5698 1.71842e-05 Force max component initial, final = 32.2095 6.39297e-06 Final line search alpha, max atom move = 1 6.39297e-06 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9158 | 1.9158 | 1.9158 | 0.0 | 73.63 Neigh | 0.33969 | 0.33969 | 0.33969 | 0.0 | 13.06 Comm | 0.13244 | 0.13244 | 0.13244 | 0.0 | 5.09 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.04 Other | | 0.2127 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 275 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21505 -2311.6488 -2311.6488 9089.2391 -110.08437 -323.03552 27700.837 -2311.6488 0 21600 -2311.8792 -2311.8792 -2.6607682 169.61914 127.75113 -305.35258 -2311.8792 0 21700 -2311.8801 -2311.8801 -25.521853 -60.276529 -46.05788 29.76885 -2311.8801 0 21800 -2311.8802 -2311.8802 -0.48456796 -9.5300576 0.62860874 7.447745 -2311.8802 0 21900 -2311.8802 -2311.8802 -0.41064506 -0.80878148 -2.8779929 2.4548392 -2311.8802 0 22000 -2311.8802 -2311.8802 1.2854972 -0.52253921 2.401517 1.9775138 -2311.8802 0 22100 -2311.8802 -2311.8802 -0.30249965 0.53797435 -0.73563129 -0.70984201 -2311.8802 0 22200 -2311.8802 -2311.8802 -0.066561049 -0.20029096 0.056860633 -0.056252823 -2311.8802 0 22300 -2311.8802 -2311.8802 -0.0044147546 0.0019530652 -0.0058096545 -0.0093876746 -2311.8802 0 22400 -2311.8802 -2311.8802 1.4453908e-06 -2.8945815e-05 1.9130579e-05 1.4151408e-05 -2311.8802 0 22500 -2311.8802 -2311.8802 -1.1911744e-07 8.3868321e-08 4.8957712e-07 -9.3079775e-07 -2311.8802 0 22505 -2311.8802 -2311.8802 4.7532526e-08 7.8307883e-08 3.6685982e-08 2.7603711e-08 -2311.8802 0 Loop time of 2.99667 on 1 procs for 1000 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.64875159 -2311.88019057 -2311.88019057 Force two-norm initial, final = 31.1724 1.63925e-10 Force max component initial, final = 29.964 8.47652e-11 Final line search alpha, max atom move = 1 8.47652e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1532 | 2.1532 | 2.1532 | 0.0 | 71.85 Neigh | 0.46433 | 0.46433 | 0.46433 | 0.0 | 15.49 Comm | 0.14362 | 0.14362 | 0.14362 | 0.0 | 4.79 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.04 Other | | 0.2341 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 219 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22505 -2310.2186 -2310.2186 8088.588 -599.20732 -131.6701 24996.641 -2310.2186 0 22600 -2310.4034 -2310.4034 198.68772 -309.26481 939.82018 -34.492193 -2310.4034 0 22700 -2310.4046 -2310.4046 -0.82095606 -9.3870312 -56.267267 63.19143 -2310.4046 0 22800 -2310.4046 -2310.4046 8.8173671 14.335927 14.465431 -2.3492569 -2310.4046 0 22900 -2310.4046 -2310.4046 1.6681164 2.0488222 -5.6726308 8.6281579 -2310.4046 0 22977 -2310.4046 -2310.4046 -0.08059558 0.16458462 -0.2390418 -0.16732956 -2310.4046 0 Loop time of 1.28903 on 1 procs for 472 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.2185674 -2310.4046028 -2310.4046028 Force two-norm initial, final = 28.1033 0.000487692 Force max component initial, final = 27.0553 0.000258858 Final line search alpha, max atom move = 1 0.000258858 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80267 | 0.80267 | 0.80267 | 0.0 | 62.27 Neigh | 0.32548 | 0.32548 | 0.32548 | 0.0 | 25.25 Comm | 0.054087 | 0.054087 | 0.054087 | 0.0 | 4.20 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.04 Other | | 0.1062 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 212 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22977 -2308.9995 -2308.9995 6928.8518 -849.09208 -25.305082 21660.953 -2308.9995 0 23000 -2309.1258 -2309.1258 -262.23061 -212.0928 -73.863946 -500.73508 -2309.1258 0 23100 -2309.1401 -2309.1401 30.79564 195.94812 -317.10756 213.54636 -2309.1401 0 23200 -2309.1407 -2309.1407 17.125709 152.85085 -1.0817977 -100.39192 -2309.1407 0 23300 -2309.1407 -2309.1407 -3.1808898 1.0022279 1.4398072 -11.984704 -2309.1407 0 23400 -2309.1407 -2309.1407 -0.35919483 -0.52153481 0.18319971 -0.73924938 -2309.1407 0 23500 -2309.1407 -2309.1407 -0.0057671619 -0.0039027345 -0.01722745 0.0038286982 -2309.1407 0 23600 -2309.1407 -2309.1407 -0.00029701114 -0.0016377834 0.00079615699 -4.9407032e-05 -2309.1407 0 23700 -2309.1407 -2309.1407 -2.3460183e-07 -7.6587953e-06 1.8834544e-06 5.0715354e-06 -2309.1407 0 23770 -2309.1407 -2309.1407 1.3828058e-07 1.9117365e-07 2.5101181e-07 -2.7343723e-08 -2309.1407 0 Loop time of 2.94235 on 1 procs for 793 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 = -2308.99946901 -2309.14072031 -2309.14072031 Force two-norm initial, final = 24.3588 4.45226e-10 Force max component initial, final = 23.4581 2.71959e-10 Final line search alpha, max atom move = 1 2.71959e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1752 | 2.1752 | 2.1752 | 0.0 | 73.93 Neigh | 0.41358 | 0.41358 | 0.41358 | 0.0 | 14.06 Comm | 0.10914 | 0.10914 | 0.10914 | 0.0 | 3.71 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.03 Other | | 0.2433 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 Neighbor list builds = 196 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23770 -2307.9789 -2307.9789 5757.5348 -1039.0964 30.205096 18281.496 -2307.9789 0 23800 -2308.0743 -2308.0743 4.7521843 314.28043 -231.51871 -68.505168 -2308.0743 0 23900 -2308.0807 -2308.0807 18.846292 -1.019958 -155.12155 212.68039 -2308.0807 0 24000 -2308.0808 -2308.0808 -5.9293468 -1.6865679 -6.0825582 -10.018914 -2308.0808 0 24100 -2308.0808 -2308.0808 -5.254765 -0.27419737 -2.2030027 -13.287095 -2308.0808 0 24200 -2308.0808 -2308.0808 1.574054 6.0465403 -7.119667 5.7952886 -2308.0808 0 24300 -2308.0808 -2308.0808 -1.1433103 -1.4033154 -1.6569897 -0.36962596 -2308.0808 0 24400 -2308.0808 -2308.0808 -0.5184295 -0.24160426 -0.62668402 -0.68700023 -2308.0808 0 24500 -2308.0808 -2308.0808 0.019233386 -0.0082233582 0.037295119 0.028628398 -2308.0808 0 24531 -2308.0808 -2308.0808 0.015954539 0.033846638 0.026663386 -0.012646406 -2308.0808 0 Loop time of 2.45055 on 1 procs for 761 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 = -2307.97886837 -2308.08082995 -2308.08082995 Force two-norm initial, final = 20.5712 4.95015e-05 Force max component initial, final = 19.8082 3.66907e-05 Final line search alpha, max atom move = 1 3.66907e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5944 | 1.5944 | 1.5944 | 0.0 | 65.06 Neigh | 0.5556 | 0.5556 | 0.5556 | 0.0 | 22.67 Comm | 0.10122 | 0.10122 | 0.10122 | 0.0 | 4.13 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.04 Other | | 0.1982 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 236 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24531 -2307.145 -2307.145 4619.4674 -1159.0931 38.675981 14978.819 -2307.145 0 24600 -2307.2137 -2307.2137 286.13306 330.91507 53.664398 473.81973 -2307.2137 0 24700 -2307.2145 -2307.2145 56.044341 155.25825 -41.571224 54.445993 -2307.2145 0 24800 -2307.2145 -2307.2145 -0.92934589 23.887254 -19.632941 -7.0423505 -2307.2145 0 24900 -2307.2145 -2307.2145 3.1575634 3.596984 3.9499167 1.9257894 -2307.2145 0 25000 -2307.2145 -2307.2145 -0.0900972 0.40631478 0.064041204 -0.74064758 -2307.2145 0 25100 -2307.2145 -2307.2145 0.0071693255 0.015982735 0.013097104 -0.0075718626 -2307.2145 0 25200 -2307.2145 -2307.2145 -0.00070462 -0.0070831351 0.0079206794 -0.0029514044 -2307.2145 0 25300 -2307.2145 -2307.2145 2.6971833e-06 -1.8923342e-06 6.7523577e-06 3.2315264e-06 -2307.2145 0 25399 -2307.2145 -2307.2145 9.6586735e-08 -9.9509137e-08 2.7721235e-07 1.1205699e-07 -2307.2145 0 Loop time of 3.05234 on 1 procs for 868 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.14500764 -2307.21453951 -2307.21453951 Force two-norm initial, final = 16.874 3.45127e-10 Force max component initial, final = 16.2367 3.0059e-10 Final line search alpha, max atom move = 1 3.0059e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1487 | 2.1487 | 2.1487 | 0.0 | 70.40 Neigh | 0.56384 | 0.56384 | 0.56384 | 0.0 | 18.47 Comm | 0.092272 | 0.092272 | 0.092272 | 0.0 | 3.02 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.03 Other | | 0.2463 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 272 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25399 -2306.4887 -2306.4887 3571.5343 -1073.1908 -27.511455 11815.305 -2306.4887 0 25400 -2306.4912 -2306.4912 -2439.6027 -2867.1999 -2557.005 -1894.6031 -2306.4912 0 25500 -2306.5323 -2306.5323 -100.16573 238.55267 -1181.4466 642.39668 -2306.5323 0 25600 -2306.5326 -2306.5326 -53.025353 -149.31498 43.955996 -53.717071 -2306.5326 0 25700 -2306.5326 -2306.5326 -54.955704 -79.320589 -38.004288 -47.542237 -2306.5326 0 25800 -2306.5326 -2306.5326 0.31390758 -1.3583359 2.3281287 -0.028070042 -2306.5326 0 25900 -2306.5326 -2306.5326 0.029752696 -0.0020659726 0.04119754 0.050126521 -2306.5326 0 25990 -2306.5326 -2306.5326 -0.021321293 0.0027872756 -0.015587232 -0.051163923 -2306.5326 0 Loop time of 2.51679 on 1 procs for 591 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 = -2306.48874651 -2306.53256508 -2306.53256508 Force two-norm initial, final = 13.3217 6.18053e-05 Force max component initial, final = 12.8122 5.54808e-05 Final line search alpha, max atom move = 1 5.54808e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6925 | 1.6925 | 1.6925 | 0.0 | 67.25 Neigh | 0.51738 | 0.51738 | 0.51738 | 0.0 | 20.56 Comm | 0.097915 | 0.097915 | 0.097915 | 0.0 | 3.89 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.03 Other | | 0.208 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 210 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25990 -2305.9988 -2305.9988 2758.11 -674.71532 99.697425 8849.3479 -2305.9988 0 26000 -2306.0184 -2306.0184 1309.6293 2488.7699 395.01167 1045.1063 -2306.0184 0 26100 -2306.0234 -2306.0234 45.882071 -69.045226 117.86 88.831433 -2306.0234 0 26200 -2306.0236 -2306.0236 17.443031 21.30566 8.9389358 22.084498 -2306.0236 0 26300 -2306.0236 -2306.0236 -0.94592351 -6.4588524 -0.96563966 4.5867216 -2306.0236 0 26400 -2306.0236 -2306.0236 -0.24407996 0.15604656 1.9269421 -2.8152286 -2306.0236 0 26500 -2306.0236 -2306.0236 -0.26885416 0.44139628 -0.24203085 -1.0059279 -2306.0236 0 26578 -2306.0236 -2306.0236 0.14645904 -0.44445887 0.58067033 0.30316565 -2306.0236 0 Loop time of 1.74962 on 1 procs for 588 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 = -2305.99876591 -2306.02360811 -2306.02360811 Force two-norm initial, final = 9.96295 0.00088416 Force max component initial, final = 9.59875 0.000629971 Final line search alpha, max atom move = 1 0.000629971 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0649 | 1.0649 | 1.0649 | 0.0 | 60.86 Neigh | 0.43927 | 0.43927 | 0.43927 | 0.0 | 25.11 Comm | 0.060643 | 0.060643 | 0.060643 | 0.0 | 3.47 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.04 Other | | 0.1839 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 196 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26578 -2305.6699 -2305.6699 1731.7751 -601.95104 22.914478 5774.362 -2305.6699 0 26600 -2305.6797 -2305.6797 852.81548 831.00984 -320.68295 2048.1195 -2305.6797 0 26700 -2305.6809 -2305.6809 0.71955358 62.996572 1.3412088 -62.17912 -2305.6809 0 26800 -2305.681 -2305.681 -4.9994045 -13.192803 11.774294 -13.579704 -2305.681 0 26900 -2305.681 -2305.681 -12.815906 -12.510627 -1.2235181 -24.713573 -2305.681 0 27000 -2305.681 -2305.681 -0.098578743 -0.19937848 -0.8162731 0.71991535 -2305.681 0 27100 -2305.681 -2305.681 -0.19826326 -0.23433424 -0.21990374 -0.14055179 -2305.681 0 27200 -2305.681 -2305.681 0.016307509 -0.091682297 0.12642207 0.014182752 -2305.681 0 27300 -2305.681 -2305.681 0.00037163571 0.00086331529 0.0004468625 -0.00019527067 -2305.681 0 27400 -2305.681 -2305.681 1.4266238e-05 1.9317009e-05 8.252423e-06 1.5229282e-05 -2305.681 0 27481 -2305.681 -2305.681 -2.8197939e-08 7.9356467e-08 9.3071636e-08 -2.5702192e-07 -2305.681 0 Loop time of 2.16286 on 1 procs for 903 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 = -2305.66988623 -2305.68099813 -2305.68099813 Force two-norm initial, final = 6.52532 4.11425e-10 Force max component initial, final = 6.26477 2.78851e-10 Final line search alpha, max atom move = 1 2.78851e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6057 | 1.6057 | 1.6057 | 0.0 | 74.24 Neigh | 0.24748 | 0.24748 | 0.24748 | 0.0 | 11.44 Comm | 0.12259 | 0.12259 | 0.12259 | 0.0 | 5.67 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.05 Other | | 0.1857 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 184 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27481 -2305.4963 -2305.4963 955.7839 -279.57296 23.412703 3123.512 -2305.4963 0 27500 -2305.499 -2305.499 131.75977 452.35373 -119.54199 62.467583 -2305.499 0 27600 -2305.4994 -2305.4994 -70.732091 -209.36029 -34.146673 31.31069 -2305.4994 0 27700 -2305.4994 -2305.4994 -0.62560951 -3.7730706 4.2520238 -2.3557817 -2305.4994 0 27800 -2305.4994 -2305.4994 0.72658436 0.11838492 0.8034325 1.2579357 -2305.4994 0 27900 -2305.4994 -2305.4994 -0.23844209 0.51928579 -0.6737451 -0.56086695 -2305.4994 0 28000 -2305.4994 -2305.4994 -0.0076140935 -0.012228619 0.00032391605 -0.010937578 -2305.4994 0 28015 -2305.4994 -2305.4994 0.054320105 0.019699667 0.063678638 0.079582009 -2305.4994 0 Loop time of 1.92675 on 1 procs for 534 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.49625001 -2305.49944842 -2305.49944842 Force two-norm initial, final = 3.5194 0.000113664 Force max component initial, final = 3.38929 8.63537e-05 Final line search alpha, max atom move = 1 8.63537e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3927 | 1.3927 | 1.3927 | 0.0 | 72.28 Neigh | 0.35089 | 0.35089 | 0.35089 | 0.0 | 18.21 Comm | 0.0689 | 0.0689 | 0.0689 | 0.0 | 3.58 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.03 Other | | 0.1135 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 168 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28015 -2305.475 -2305.475 195.84791 112.4631 12.554003 462.52662 -2305.475 0 28100 -2305.475 -2305.475 11.245132 19.313111 15.236415 -0.81413126 -2305.475 0 28200 -2305.475 -2305.475 -1.1665813 -1.3161049 -1.0720587 -1.1115802 -2305.475 0 28300 -2305.475 -2305.475 -0.098929404 -0.04213313 -0.15058777 -0.10406731 -2305.475 0 28334 -2305.475 -2305.475 -0.023815363 -0.023791779 -0.026132493 -0.021521817 -2305.475 0 Loop time of 1.02735 on 1 procs for 319 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 = -2305.47495357 -2305.47501857 -2305.47501857 Force two-norm initial, final = 0.531014 5.88543e-05 Force max component initial, final = 0.501923 2.83588e-05 Final line search alpha, max atom move = 1 2.83588e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67266 | 0.67266 | 0.67266 | 0.0 | 65.47 Neigh | 0.12924 | 0.12924 | 0.12924 | 0.0 | 12.58 Comm | 0.11173 | 0.11173 | 0.11173 | 0.0 | 10.88 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.04 Other | | 0.1132 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 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 : 28334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28334 -2305.6054 -2305.6054 -817.82243 111.46558 -245.19212 -2319.7408 -2305.6054 0 28400 -2305.6071 -2305.6071 -22.342603 -14.160849 -52.798522 -0.068439396 -2305.6071 0 28500 -2305.6071 -2305.6071 -10.685266 -14.477167 -0.51887184 -17.059758 -2305.6071 0 28600 -2305.6071 -2305.6071 0.97823609 0.8276618 1.0371072 1.0699392 -2305.6071 0 28700 -2305.6071 -2305.6071 -0.63166306 -0.39300162 -0.93843653 -0.56355103 -2305.6071 0 28800 -2305.6071 -2305.6071 0.00041401311 -0.00054076949 -0.0016812901 0.0034640989 -2305.6071 0 28839 -2305.6071 -2305.6071 -0.0014836301 -0.0017225256 -0.0014699944 -0.0012583702 -2305.6071 0 Loop time of 1.2914 on 1 procs for 505 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 = -2305.60538403 -2305.60714652 -2305.60714652 Force two-norm initial, final = 2.61508 4.42612e-06 Force max component initial, final = 2.51737 1.86914e-06 Final line search alpha, max atom move = 1 1.86914e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0047 | 1.0047 | 1.0047 | 0.0 | 77.80 Neigh | 0.1389 | 0.1389 | 0.1389 | 0.0 | 10.76 Comm | 0.061254 | 0.061254 | 0.061254 | 0.0 | 4.74 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.05 Other | | 0.08581 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28839 -2305.8905 -2305.8905 -1386.509 470.26598 16.498897 -4646.2919 -2305.8905 0 28900 -2305.8981 -2305.8981 55.629293 93.454056 -129.46092 202.89475 -2305.8981 0 29000 -2305.8983 -2305.8983 6.0078347 7.7342889 -5.5459305 15.835146 -2305.8983 0 29100 -2305.8983 -2305.8983 2.6213324 1.615124 1.574266 4.6746071 -2305.8983 0 29185 -2305.8983 -2305.8983 0.24615735 0.21430579 0.12059649 0.40356978 -2305.8983 0 Loop time of 1.15807 on 1 procs for 346 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 = -2305.89054311 -2305.89834022 -2305.89834022 Force two-norm initial, final = 5.25069 0.000583315 Force max component initial, final = 5.04178 0.00043792 Final line search alpha, max atom move = 1 0.00043792 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76516 | 0.76516 | 0.76516 | 0.0 | 66.07 Neigh | 0.21438 | 0.21438 | 0.21438 | 0.0 | 18.51 Comm | 0.069726 | 0.069726 | 0.069726 | 0.0 | 6.02 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.04 Other | | 0.1083 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29185 -2306.3359 -2306.3359 -2296.9142 542.49926 -91.76402 -7341.4779 -2306.3359 0 29200 -2306.3515 -2306.3515 1443.9981 968.0509 577.55243 2786.3911 -2306.3515 0 29300 -2306.3549 -2306.3549 -71.105048 -170.50306 229.75258 -272.56466 -2306.3549 0 29400 -2306.355 -2306.355 -2.4738677 -2.8211285 -4.4905782 -0.10989625 -2306.355 0 29500 -2306.355 -2306.355 10.825377 -24.174184 22.498322 34.151994 -2306.355 0 29600 -2306.355 -2306.355 0.025271052 -0.16254225 0.66651228 -0.42815688 -2306.355 0 29700 -2306.355 -2306.355 -0.2153386 -0.25249665 -0.5155164 0.12199726 -2306.355 0 29800 -2306.355 -2306.355 -0.020328824 -0.037334925 -0.064786192 0.041134645 -2306.355 0 29900 -2306.355 -2306.355 3.1008357e-07 0.0012031576 -0.0010522796 -0.00014994775 -2306.355 0 30000 -2306.355 -2306.355 -1.0311239e-07 -2.2972864e-07 -6.0751304e-08 -1.8857223e-08 -2306.355 0 30026 -2306.355 -2306.355 2.7503203e-08 6.0062643e-08 1.3708848e-08 8.7381187e-09 -2306.355 0 Loop time of 2.78828 on 1 procs for 841 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.33594616 -2306.35498703 -2306.35498703 Force two-norm initial, final = 8.2629 1.95341e-10 Force max component initial, final = 7.96538 6.51529e-11 Final line search alpha, max atom move = 1 6.51529e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8859 | 1.8859 | 1.8859 | 0.0 | 67.64 Neigh | 0.55838 | 0.55838 | 0.55838 | 0.0 | 20.03 Comm | 0.094971 | 0.094971 | 0.094971 | 0.0 | 3.41 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.04 Other | | 0.2478 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59430 ave 59430 max 59430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59430 Ave neighs/atom = 512.328 Neighbor list builds = 214 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30026 -2306.947 -2306.947 -3015.7416 764.85227 16.432864 -9828.51 -2306.947 0 30100 -2306.981 -2306.981 -4.8660023 -57.811 22.939953 20.27304 -2306.981 0 30200 -2306.9818 -2306.9818 21.20237 57.385558 -2.8349539 9.0565072 -2306.9818 0 30300 -2306.9818 -2306.9818 -27.53589 -26.723383 -39.7475 -16.136786 -2306.9818 0 30400 -2306.9818 -2306.9818 -1.1908815 -0.22157855 -1.8283279 -1.5227381 -2306.9818 0 30500 -2306.9818 -2306.9818 0.20739027 -0.24711187 0.20748779 0.6617949 -2306.9818 0 30554 -2306.9818 -2306.9818 0.13343523 0.36590494 0.25085832 -0.21645758 -2306.9818 0 Loop time of 1.51272 on 1 procs for 528 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.94698697 -2306.98182551 -2306.98182551 Force two-norm initial, final = 11.0657 0.000684037 Force max component initial, final = 10.6616 0.000396804 Final line search alpha, max atom move = 1 0.000396804 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 66.85 Neigh | 0.33452 | 0.33452 | 0.33452 | 0.0 | 22.11 Comm | 0.043424 | 0.043424 | 0.043424 | 0.0 | 2.87 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.04 Other | | 0.1228 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 194 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30554 -2307.7325 -2307.7325 -3844.7114 829.64843 -55.391006 -12308.392 -2307.7325 0 30600 -2307.7843 -2307.7843 -205.51491 -215.63122 217.01016 -617.92369 -2307.7843 0 30700 -2307.7882 -2307.7882 -51.483328 -54.848287 -65.400284 -34.201412 -2307.7882 0 30800 -2307.7883 -2307.7883 -40.048573 -36.634868 -41.376135 -42.134717 -2307.7883 0 30900 -2307.7883 -2307.7883 0.043373731 -2.0413836 -1.5185728 3.6900776 -2307.7883 0 31000 -2307.7883 -2307.7883 -0.55533904 -0.2778615 -0.84743951 -0.54071612 -2307.7883 0 31100 -2307.7883 -2307.7883 -0.36622179 -0.82463384 -0.48191839 0.20788687 -2307.7883 0 31200 -2307.7883 -2307.7883 -0.14569665 -0.22134407 -0.069861394 -0.14588448 -2307.7883 0 31300 -2307.7883 -2307.7883 -0.028529996 0.014036893 -0.065857872 -0.03376901 -2307.7883 0 31400 -2307.7883 -2307.7883 0.00069453366 0.00034826764 2.336842e-05 0.0017119649 -2307.7883 0 31462 -2307.7883 -2307.7883 -1.8434183e-05 -3.4409978e-05 -2.0003749e-05 -8.8882417e-07 -2307.7883 0 Loop time of 2.99015 on 1 procs for 908 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.73251742 -2307.78834831 -2307.78834831 Force two-norm initial, final = 13.8505 6.79628e-08 Force max component initial, final = 13.3481 3.73027e-08 Final line search alpha, max atom move = 1 3.73027e-08 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.11 | 2.11 | 2.11 | 0.0 | 70.57 Neigh | 0.41332 | 0.41332 | 0.41332 | 0.0 | 13.82 Comm | 0.14013 | 0.14013 | 0.14013 | 0.0 | 4.69 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.04 Other | | 0.3253 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 260 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31462 -2308.7039 -2308.7039 -4579.8771 944.07389 16.212924 -14699.918 -2308.7039 0 31500 -2308.7799 -2308.7799 -381.85298 -1008.2582 -422.59159 285.29081 -2308.7799 0 31600 -2308.7855 -2308.7855 13.507516 -10.633274 -7.6423424 58.798163 -2308.7855 0 31700 -2308.7856 -2308.7856 -4.394075 -2.2902011 -3.8894835 -7.0025404 -2308.7856 0 31800 -2308.7856 -2308.7856 -2.6495982 2.273741 -4.8419579 -5.3805777 -2308.7856 0 31900 -2308.7856 -2308.7856 0.58852834 0.42326659 1.6081009 -0.26578244 -2308.7856 0 32000 -2308.7856 -2308.7856 0.3771101 -0.07289347 0.73272995 0.47149381 -2308.7856 0 32100 -2308.7856 -2308.7856 0.12069445 0.087244291 0.19594753 0.078891533 -2308.7856 0 32200 -2308.7856 -2308.7856 -0.087178297 -0.101016 -0.065181324 -0.095337569 -2308.7856 0 32300 -2308.7856 -2308.7856 0.17892749 0.18189752 0.20371144 0.15117353 -2308.7856 0 32334 -2308.7856 -2308.7856 0.03581905 0.038813236 -0.0088519814 0.077495896 -2308.7856 0 Loop time of 3.35682 on 1 procs for 872 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 = -2308.70390677 -2308.78559063 -2308.78559063 Force two-norm initial, final = 16.5447 0.000109286 Force max component initial, final = 15.9362 8.40134e-05 Final line search alpha, max atom move = 1 8.40134e-05 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3716 | 2.3716 | 2.3716 | 0.0 | 70.65 Neigh | 0.5587 | 0.5587 | 0.5587 | 0.0 | 16.64 Comm | 0.16643 | 0.16643 | 0.16643 | 0.0 | 4.96 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.04 Other | | 0.2585 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59430 ave 59430 max 59430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59430 Ave neighs/atom = 512.328 Neighbor list builds = 210 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 : 32334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32334 -2309.8711 -2309.8711 -5456.2378 767.35408 -14.551313 -17121.516 -2309.8711 0 32400 -2309.9809 -2309.9809 -514.53448 -940.4748 -271.48123 -331.64741 -2309.9809 0 32500 -2309.9841 -2309.9841 -23.240304 -78.205279 71.680221 -63.195854 -2309.9841 0 32600 -2309.9842 -2309.9842 -13.736218 -12.038008 -19.309394 -9.861251 -2309.9842 0 32700 -2309.9842 -2309.9842 -0.12159694 -18.193213 9.5736281 8.254794 -2309.9842 0 32800 -2309.9842 -2309.9842 -1.1183872 -1.4919618 -1.000742 -0.86245771 -2309.9842 0 32900 -2309.9842 -2309.9842 0.075001453 0.20364535 -0.20504998 0.22640899 -2309.9842 0 33000 -2309.9842 -2309.9842 -0.012778938 0.066900869 -0.15431842 0.049080737 -2309.9842 0 33077 -2309.9842 -2309.9842 -0.00028736511 0.0019113527 0.0034812282 -0.0062546763 -2309.9842 0 Loop time of 2.44795 on 1 procs for 743 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 = -2309.87114149 -2309.98423746 -2309.98423746 Force two-norm initial, final = 19.2536 8.35116e-06 Force max component initial, final = 18.5539 6.77796e-06 Final line search alpha, max atom move = 1 6.77796e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5275 | 1.5275 | 1.5275 | 0.0 | 62.40 Neigh | 0.53824 | 0.53824 | 0.53824 | 0.0 | 21.99 Comm | 0.12781 | 0.12781 | 0.12781 | 0.0 | 5.22 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.04 Other | | 0.2533 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 292 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33077 -2311.2427 -2311.2427 -6287.7995 562.89125 -42.716361 -19383.573 -2311.2427 0 33100 -2311.374 -2311.374 627.35075 -2331.5176 604.8558 3608.714 -2311.374 0 33200 -2311.3912 -2311.3912 41.951515 -14.815665 64.225665 76.444547 -2311.3912 0 33300 -2311.3915 -2311.3915 -85.240664 -69.033755 -9.0196845 -177.66855 -2311.3915 0 33400 -2311.3915 -2311.3915 -16.328295 -22.878057 -31.299709 5.1928819 -2311.3915 0 33500 -2311.3915 -2311.3915 -0.72279727 5.7552466 -5.549047 -2.3745914 -2311.3915 0 33600 -2311.3915 -2311.3915 -3.721002 -3.3493592 -1.3955805 -6.4180664 -2311.3915 0 33700 -2311.3915 -2311.3915 0.83477928 0.36553857 0.55716817 1.5816311 -2311.3915 0 33800 -2311.3915 -2311.3915 0.072057047 -0.028370501 -0.035590874 0.28013252 -2311.3915 0 33900 -2311.3915 -2311.3915 -0.032726827 0.097787282 -0.2315763 0.035608541 -2311.3915 0 34000 -2311.3915 -2311.3915 -0.0048667445 -0.0093719049 -0.00027060806 -0.0049577206 -2311.3915 0 34100 -2311.3915 -2311.3915 -0.0064537585 -0.0024152802 0.00026714447 -0.01721314 -2311.3915 0 34200 -2311.3915 -2311.3915 6.9357594e-08 9.4580348e-08 2.9296593e-08 8.4195842e-08 -2311.3915 0 34270 -2311.3915 -2311.3915 7.4247477e-07 1.1675934e-06 2.2870875e-07 8.3112214e-07 -2311.3915 0 Loop time of 2.58205 on 1 procs for 1193 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 = -2311.24274246 -2311.39153049 -2311.39153049 Force two-norm initial, final = 21.7935 1.58268e-09 Force max component initial, final = 20.9952 1.26389e-09 Final line search alpha, max atom move = 1 1.26389e-09 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8998 | 1.8998 | 1.8998 | 0.0 | 73.58 Neigh | 0.38023 | 0.38023 | 0.38023 | 0.0 | 14.73 Comm | 0.0825 | 0.0825 | 0.0825 | 0.0 | 3.20 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Modify | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 0.05 Other | | 0.2178 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 286 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34270 -2312.8217 -2312.8217 -7012.3857 205.48544 174.30162 -21416.944 -2312.8217 0 34300 -2312.9922 -2312.9922 5.3872895 722.3668 -655.48003 -50.724895 -2312.9922 0 34400 -2313.007 -2313.007 -97.467819 -107.31689 -116.1051 -68.981463 -2313.007 0 34500 -2313.0074 -2313.0074 -28.865866 -45.407773 -91.816223 50.626398 -2313.0074 0 34600 -2313.0074 -2313.0074 -1.2716068 0.1047174 -1.9824388 -1.9370991 -2313.0074 0 34700 -2313.0074 -2313.0074 0.83902589 -0.040518018 0.52467515 2.0329205 -2313.0074 0 34800 -2313.0074 -2313.0074 0.50555669 0.56227416 0.38597925 0.56841665 -2313.0074 0 34900 -2313.0074 -2313.0074 0.28902401 0.62548423 0.20650228 0.035085506 -2313.0074 0 35000 -2313.0074 -2313.0074 0.078097977 0.12262466 0.060880845 0.050788422 -2313.0074 0 35100 -2313.0074 -2313.0074 0.00056795206 0.0019633639 -0.00029337627 3.386859e-05 -2313.0074 0 35200 -2313.0074 -2313.0074 4.5220694e-06 -5.0327446e-05 -4.8223043e-05 0.0001121167 -2313.0074 0 35300 -2313.0074 -2313.0074 1.2137183e-07 3.4903623e-07 2.4923249e-07 -2.3415324e-07 -2313.0074 0 35332 -2313.0074 -2313.0074 3.0224435e-07 2.170397e-07 6.3363784e-07 5.6055526e-08 -2313.0074 0 Loop time of 2.48055 on 1 procs for 1062 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.82172813 -2313.00743505 -2313.00743505 Force two-norm initial, final = 24.0825 7.3746e-10 Force max component initial, final = 23.1849 6.85584e-10 Final line search alpha, max atom move = 1 6.85584e-10 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7941 | 1.7941 | 1.7941 | 0.0 | 72.33 Neigh | 0.41451 | 0.41451 | 0.41451 | 0.0 | 16.71 Comm | 0.097388 | 0.097388 | 0.097388 | 0.0 | 3.93 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.05 Other | | 0.1731 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 268 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35332 -2314.5925 -2314.5925 -7732.891 -456.32946 322.49168 -23064.835 -2314.5925 0 35400 -2314.808 -2314.808 -568.45374 -1046.3013 -205.6769 -453.383 -2314.808 0 35500 -2314.8128 -2314.8128 126.46609 138.70638 150.89972 89.792165 -2314.8128 0 35600 -2314.8129 -2314.8129 3.1981522 4.9149818 4.0257215 0.65375318 -2314.8129 0 35700 -2314.8129 -2314.8129 -7.5777491 -2.8442077 -9.7764936 -10.112546 -2314.8129 0 35800 -2314.8129 -2314.8129 7.9943833 -2.0585084 2.9784628 23.063195 -2314.8129 0 35900 -2314.8129 -2314.8129 2.2332968 3.0493539 0.44915277 3.2013837 -2314.8129 0 36000 -2314.8129 -2314.8129 -0.25873449 -0.74268482 0.27902288 -0.31254153 -2314.8129 0 36051 -2314.8129 -2314.8129 -0.007722468 0.19609862 -0.10082326 -0.11844276 -2314.8129 0 Loop time of 1.51326 on 1 procs for 719 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.59249559 -2314.81293323 -2314.81293323 Force two-norm initial, final = 25.9523 0.000368182 Force max component initial, final = 24.9541 0.000212005 Final line search alpha, max atom move = 1 0.000212005 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 69.74 Neigh | 0.25154 | 0.25154 | 0.25154 | 0.0 | 16.62 Comm | 0.05242 | 0.05242 | 0.05242 | 0.0 | 3.46 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.05 Other | | 0.153 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 206 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36051 -2316.5124 -2316.5124 -8102.2327 -1148.3718 735.12315 -23893.449 -2316.5124 0 36100 -2316.7454 -2316.7454 -64.806447 729.95537 -47.010966 -877.36374 -2316.7454 0 36200 -2316.7548 -2316.7548 165.3355 330.62733 32.600959 132.77822 -2316.7548 0 36300 -2316.7552 -2316.7552 -11.32191 23.01871 -50.385502 -6.5989386 -2316.7552 0 36400 -2316.7552 -2316.7552 0.85108238 -10.690374 11.421772 1.8218494 -2316.7552 0 36500 -2316.7552 -2316.7552 -4.4042962 -18.371383 6.9669211 -1.8084266 -2316.7552 0 36600 -2316.7552 -2316.7552 -1.7425937 -4.4452284 -1.2071074 0.42455468 -2316.7552 0 36700 -2316.7552 -2316.7552 -0.0077038497 0.0029519559 -0.026910595 0.00084709046 -2316.7552 0 36774 -2316.7552 -2316.7552 -0.0027131377 -0.0027731634 -0.0032569752 -0.0021092744 -2316.7552 0 Loop time of 1.6131 on 1 procs for 723 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 = -2316.51244847 -2316.75522417 -2316.75522417 Force two-norm initial, final = 26.9389 6.62135e-06 Force max component initial, final = 25.8343 3.51944e-06 Final line search alpha, max atom move = 1 3.51944e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0614 | 1.0614 | 1.0614 | 0.0 | 65.80 Neigh | 0.32525 | 0.32525 | 0.32525 | 0.0 | 20.16 Comm | 0.071086 | 0.071086 | 0.071086 | 0.0 | 4.41 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.05 Other | | 0.1544 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 248 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36774 -2318.4892 -2318.4892 -8156.2433 -2182.1987 1291.0819 -23577.613 -2318.4892 0 36800 -2318.7059 -2318.7059 -694.20413 1785.7874 -3917.8244 49.42467 -2318.7059 0 36900 -2318.7317 -2318.7317 97.837183 308.89095 47.00541 -62.384809 -2318.7317 0 37000 -2318.732 -2318.732 -2.0288445 -14.221284 29.968665 -21.833914 -2318.732 0 37100 -2318.732 -2318.732 32.196638 17.647121 52.256732 26.68606 -2318.732 0 37200 -2318.732 -2318.732 12.961948 1.5626116 26.772206 10.551025 -2318.732 0 37300 -2318.732 -2318.732 1.3674624 3.2892328 2.4254909 -1.6123365 -2318.732 0 37400 -2318.732 -2318.732 0.14668133 0.24702983 -0.048721388 0.24173555 -2318.732 0 37500 -2318.732 -2318.732 -0.00051997283 -0.0013045125 0.00015139503 -0.00040680102 -2318.732 0 37600 -2318.732 -2318.732 7.1209651e-08 7.8137099e-08 3.2089894e-07 -1.8540709e-07 -2318.732 0 37621 -2318.732 -2318.732 8.5471613e-09 -2.5328684e-08 -2.1801403e-08 7.2771571e-08 -2318.732 0 Loop time of 2.26317 on 1 procs for 847 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 = -2318.48918659 -2318.73204585 -2318.73204585 Force two-norm initial, final = 26.7053 3.49115e-10 Force max component initial, final = 25.4765 8.79228e-11 Final line search alpha, max atom move = 1 8.79228e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4585 | 1.4585 | 1.4585 | 0.0 | 64.45 Neigh | 0.51024 | 0.51024 | 0.51024 | 0.0 | 22.55 Comm | 0.10302 | 0.10302 | 0.10302 | 0.0 | 4.55 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.04 Other | | 0.1902 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 297 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37621 -2320.3705 -2320.3705 -7714.975 -3427.2448 1970.494 -21688.174 -2320.3705 0 37700 -2320.571 -2320.571 -1993.6974 -2497.4607 -957.15646 -2526.4751 -2320.571 0 37800 -2320.5759 -2320.5759 15.560179 43.08476 -9.8330371 13.428815 -2320.5759 0 37900 -2320.5759 -2320.5759 -2.6682573 -5.1544027 -5.0905708 2.2402017 -2320.5759 0 38000 -2320.5759 -2320.5759 -2.4172716 -4.6803415 -1.0007113 -1.5707621 -2320.5759 0 38100 -2320.5759 -2320.5759 -0.63012486 1.1113098 0.61262765 -3.614312 -2320.5759 0 38200 -2320.5759 -2320.5759 0.065782079 0.2627748 -0.18422807 0.1187995 -2320.5759 0 38300 -2320.5759 -2320.5759 -0.00011709325 -0.00022445321 -0.00048405456 0.00035722803 -2320.5759 0 38400 -2320.5759 -2320.5759 5.3961961e-07 5.2152367e-07 5.5401349e-07 5.4332168e-07 -2320.5759 0 38416 -2320.5759 -2320.5759 1.567102e-08 -3.6832522e-08 2.4165575e-08 5.9680007e-08 -2320.5759 0 Loop time of 1.69122 on 1 procs for 795 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 = -2320.37046021 -2320.57592138 -2320.57592138 Force two-norm initial, final = 24.8151 1.15954e-10 Force max component initial, final = 23.4204 6.44546e-11 Final line search alpha, max atom move = 1 6.44546e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2089 | 1.2089 | 1.2089 | 0.0 | 71.48 Neigh | 0.24657 | 0.24657 | 0.24657 | 0.0 | 14.58 Comm | 0.056936 | 0.056936 | 0.056936 | 0.0 | 3.37 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.05 Other | | 0.1777 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 240 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38416 -2321.9347 -2321.9347 -6349.3949 -4728.3271 3139.8467 -17459.704 -2321.9347 0 38500 -2322.0648 -2322.0648 57.133571 1209.2443 -270.1294 -767.7142 -2322.0648 0 38600 -2322.0673 -2322.0673 38.843151 45.84006 73.664655 -2.9752624 -2322.0673 0 38700 -2322.0673 -2322.0673 3.5625428 -8.327635 -5.3014784 24.316742 -2322.0673 0 38800 -2322.0673 -2322.0673 -4.1455236 -11.048854 -6.2321364 4.8444197 -2322.0673 0 38900 -2322.0673 -2322.0673 -1.4726242 -5.442747 0.094941744 0.92993264 -2322.0673 0 39000 -2322.0673 -2322.0673 0.16012889 1.1315252 -0.082503777 -0.56863474 -2322.0673 0 39100 -2322.0673 -2322.0673 0.25585296 0.34386891 -0.062203912 0.48589387 -2322.0673 0 39200 -2322.0673 -2322.0673 0.02819722 0.038588557 0.0064496601 0.039553444 -2322.0673 0 39300 -2322.0673 -2322.0673 -0.027875747 -0.026613362 -0.03812502 -0.018888859 -2322.0673 0 39400 -2322.0673 -2322.0673 -0.0011431106 -0.005445271 -0.0096257984 0.011641738 -2322.0673 0 39500 -2322.0673 -2322.0673 2.7233938e-05 0.00056340158 0.00058983641 -0.0010715362 -2322.0673 0 39546 -2322.0673 -2322.0673 -1.2011342e-07 -1.1814386e-07 -1.7970758e-07 -6.248883e-08 -2322.0673 0 Loop time of 2.89103 on 1 procs for 1130 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.93468589 -2322.06734876 -2322.06734876 Force two-norm initial, final = 20.6244 6.58494e-10 Force max component initial, final = 18.8438 1.93841e-10 Final line search alpha, max atom move = 1 1.93841e-10 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1024 | 2.1024 | 2.1024 | 0.0 | 72.72 Neigh | 0.39606 | 0.39606 | 0.39606 | 0.0 | 13.70 Comm | 0.13795 | 0.13795 | 0.13795 | 0.0 | 4.77 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.05 Other | | 0.253 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 Neighbor list builds = 266 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39546 -2322.9523 -2322.9523 -4134.7757 -5884.5393 4488.2152 -11008.003 -2322.9523 0 39600 -2323.0025 -2323.0025 -33.674543 -130.81438 594.06685 -564.2761 -2323.0025 0 39700 -2323.0052 -2323.0052 13.082706 -1.1606305 22.748956 17.659793 -2323.0052 0 39800 -2323.0053 -2323.0053 -3.9971447 -0.91223916 -5.4194058 -5.6597893 -2323.0053 0 39900 -2323.0053 -2323.0053 -9.3050461 -21.701845 3.3236688 -9.5369621 -2323.0053 0 40000 -2323.0053 -2323.0053 -2.6418585 -10.687941 -7.4411333 10.203499 -2323.0053 0 40100 -2323.0053 -2323.0053 0.034894593 0.02802177 -0.05541875 0.13208076 -2323.0053 0 40200 -2323.0053 -2323.0053 0.10870961 -0.066388217 0.23124453 0.16127251 -2323.0053 0 40300 -2323.0053 -2323.0053 0.0094834365 0.0097273826 0.0073626047 0.011360322 -2323.0053 0 40400 -2323.0053 -2323.0053 0.0012245686 0.0007888728 0.0019384448 0.00094638812 -2323.0053 0 40500 -2323.0053 -2323.0053 1.6080122e-05 8.6155444e-06 3.8001503e-05 1.6233182e-06 -2323.0053 0 40580 -2323.0053 -2323.0053 -9.4085479e-07 -3.627304e-06 -6.7527256e-07 1.4800122e-06 -2323.0053 0 Loop time of 2.29094 on 1 procs for 1034 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 = -2322.95226279 -2323.00526963 -2323.00526963 Force two-norm initial, final = 14.7734 4.3433e-09 Force max component initial, final = 11.8756 3.91285e-09 Final line search alpha, max atom move = 1 3.91285e-09 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6988 | 1.6988 | 1.6988 | 0.0 | 74.15 Neigh | 0.31831 | 0.31831 | 0.31831 | 0.0 | 13.89 Comm | 0.09563 | 0.09563 | 0.09563 | 0.0 | 4.17 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.05 Other | | 0.1767 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60106 ave 60106 max 60106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60106 Ave neighs/atom = 518.155 Neighbor list builds = 251 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40580 -2323.2959 -2323.2959 -1318.436 -6107.7027 5688.4752 -3536.0804 -2323.2959 0 40600 -2323.302 -2323.302 -508.15145 502.37679 -1289.4119 -737.41918 -2323.302 0 40700 -2323.3028 -2323.3028 -39.209956 28.439762 -122.65217 -23.417459 -2323.3028 0 40800 -2323.3028 -2323.3028 2.5565619 14.223636 -11.390218 4.8362669 -2323.3028 0 40900 -2323.3028 -2323.3028 -0.87271987 1.7175062 -1.8681246 -2.4675412 -2323.3028 0 41000 -2323.3028 -2323.3028 -0.13508904 -0.19240083 -0.069114114 -0.14375217 -2323.3028 0 41100 -2323.3028 -2323.3028 0.097048582 0.05942794 0.01390959 0.21780821 -2323.3028 0 41164 -2323.3028 -2323.3028 0.11447546 0.010601659 0.088036712 0.24478801 -2323.3028 0 Loop time of 1.40848 on 1 procs for 584 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 = -2323.29587229 -2323.30277586 -2323.30277586 Force two-norm initial, final = 9.84901 0.000288033 Force max component initial, final = 6.58742 0.000264022 Final line search alpha, max atom move = 1 0.000264022 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.05 | 1.05 | 1.05 | 0.0 | 74.55 Neigh | 0.17074 | 0.17074 | 0.17074 | 0.0 | 12.12 Comm | 0.072073 | 0.072073 | 0.072073 | 0.0 | 5.12 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.05 Other | | 0.1149 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41164 -2323.2075 -2323.2075 433.2125 81.297773 65.963803 1152.3759 -2323.2075 0 41200 -2323.208 -2323.208 140.35555 149.05682 102.83606 169.17378 -2323.208 0 41300 -2323.208 -2323.208 -4.712389 6.2972044 4.9883156 -25.422687 -2323.208 0 41400 -2323.208 -2323.208 -0.18378982 -0.3088713 -0.099551954 -0.14294622 -2323.208 0 41482 -2323.208 -2323.208 0.15846699 -0.057679068 0.15681407 0.37626597 -2323.208 0 Loop time of 1.06638 on 1 procs for 318 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 = -2323.20745262 -2323.2079929 -2323.2079929 Force two-norm initial, final = 1.30731 0.000819553 Force max component initial, final = 1.24279 0.000405784 Final line search alpha, max atom move = 1 0.000405784 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69328 | 0.69328 | 0.69328 | 0.0 | 65.01 Neigh | 0.25145 | 0.25145 | 0.25145 | 0.0 | 23.58 Comm | 0.041218 | 0.041218 | 0.041218 | 0.0 | 3.87 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.04 Other | | 0.07993 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41482 -2322.9206 -2322.9206 1305.9785 -5865.0645 6302.6071 3480.3927 -2322.9206 0 41500 -2322.9264 -2322.9264 185.23184 824.08395 198.05429 -466.44271 -2322.9264 0 41600 -2322.9272 -2322.9272 -29.663051 10.802822 6.4231575 -106.21513 -2322.9272 0 41700 -2322.9272 -2322.9272 1.0791343 -8.8819636 14.243498 -2.1241311 -2322.9272 0 41800 -2322.9272 -2322.9272 0.60561745 2.3634962 -2.7246148 2.177971 -2322.9272 0 41900 -2322.9272 -2322.9272 0.62558093 0.54053357 0.80678449 0.52942473 -2322.9272 0 42000 -2322.9272 -2322.9272 0.026033636 0.032067267 0.015475733 0.030557909 -2322.9272 0 42100 -2322.9272 -2322.9272 -0.00015198383 -7.9124231e-05 -0.00012654131 -0.00025028593 -2322.9272 0 42200 -2322.9272 -2322.9272 -5.5554179e-06 -9.5018345e-06 -1.0065694e-05 2.9012746e-06 -2322.9272 0 42227 -2322.9272 -2322.9272 7.1521724e-07 1.1066368e-05 -4.1190676e-06 -4.8016491e-06 -2322.9272 0 Loop time of 2.19506 on 1 procs for 745 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 = -2322.92064064 -2322.92716406 -2322.92716406 Force two-norm initial, final = 10.0839 1.46513e-08 Force max component initial, final = 6.79728 1.19391e-08 Final line search alpha, max atom move = 1 1.19391e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.717 | 1.717 | 1.717 | 0.0 | 78.22 Neigh | 0.22023 | 0.22023 | 0.22023 | 0.0 | 10.03 Comm | 0.057602 | 0.057602 | 0.057602 | 0.0 | 2.62 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.04 Other | | 0.199 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42227 -2322.2661 -2322.2661 3039.9934 -5206.4499 6327.1524 7999.2776 -2322.2661 0 42300 -2322.2916 -2322.2916 32.591319 25.868906 -107.41764 179.32269 -2322.2916 0 42400 -2322.292 -2322.292 -5.2041866 -1.4116954 -6.5888235 -7.6120407 -2322.292 0 42500 -2322.292 -2322.292 0.41254461 -0.26483075 1.1473676 0.355097 -2322.292 0 42600 -2322.292 -2322.292 0.48562608 -1.6731027 1.2814009 1.8485801 -2322.292 0 42700 -2322.292 -2322.292 0.093671877 0.095308383 0.11587084 0.069836407 -2322.292 0 42800 -2322.292 -2322.292 0.0013730573 0.005336447 -0.00037318776 -0.00084408731 -2322.292 0 42867 -2322.292 -2322.292 5.549635e-05 -0.00024772129 -0.0003269582 0.00074116854 -2322.292 0 Loop time of 1.69937 on 1 procs for 640 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 = -2322.26608505 -2322.2920221 -2322.2920221 Force two-norm initial, final = 12.6416 1.0408e-06 Force max component initial, final = 8.62775 7.99358e-07 Final line search alpha, max atom move = 1 7.99358e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1744 | 1.1744 | 1.1744 | 0.0 | 69.11 Neigh | 0.31429 | 0.31429 | 0.31429 | 0.0 | 18.49 Comm | 0.0646 | 0.0646 | 0.0646 | 0.0 | 3.80 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.05 Other | | 0.1451 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 153 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 : 42867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42867 -2321.4683 -2321.4683 4013.5387 -4138.3134 5892.2822 10286.647 -2321.4683 0 42900 -2321.5052 -2321.5052 -74.634398 372.82492 -922.40631 325.67819 -2321.5052 0 43000 -2321.5078 -2321.5078 -228.81207 -37.527473 -279.51526 -369.39349 -2321.5078 0 43100 -2321.5078 -2321.5078 -3.0886358 -4.7291071 -0.62531415 -3.9114862 -2321.5078 0 43200 -2321.5078 -2321.5078 2.4182734 0.23640468 2.2904416 4.727974 -2321.5078 0 43300 -2321.5078 -2321.5078 -0.40628482 -0.84544952 -0.26007099 -0.11333396 -2321.5078 0 43400 -2321.5078 -2321.5078 -0.60154005 -1.1100017 -1.3524133 0.65779488 -2321.5078 0 43500 -2321.5078 -2321.5078 -0.27527089 -0.53506111 -0.205056 -0.085695566 -2321.5078 0 43547 -2321.5078 -2321.5078 -0.0098199159 0.067002364 -0.061605548 -0.034856564 -2321.5078 0 Loop time of 1.85095 on 1 procs for 680 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 = -2321.46827628 -2321.50782363 -2321.50782363 Force two-norm initial, final = 13.9609 0.000115205 Force max component initial, final = 11.0967 7.23089e-05 Final line search alpha, max atom move = 1 7.23089e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.262 | 1.262 | 1.262 | 0.0 | 68.18 Neigh | 0.35066 | 0.35066 | 0.35066 | 0.0 | 18.94 Comm | 0.087034 | 0.087034 | 0.087034 | 0.0 | 4.70 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.04 Other | | 0.1503 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59828 ave 59828 max 59828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59828 Ave neighs/atom = 515.759 Neighbor list builds = 222 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43547 -2320.689 -2320.689 4065.6081 -3383.7679 5067.2983 10513.294 -2320.689 0 43600 -2320.727 -2320.727 22.789209 -58.365944 -34.381354 161.11493 -2320.727 0 43700 -2320.7284 -2320.7284 -1.7109526 16.111064 -24.557152 3.3132308 -2320.7284 0 43800 -2320.7285 -2320.7285 -10.339795 -8.1671102 -14.379577 -8.4726984 -2320.7285 0 43900 -2320.7285 -2320.7285 16.429444 38.216094 -7.7716578 18.843895 -2320.7285 0 44000 -2320.7285 -2320.7285 -0.023985243 0.81447339 0.62914962 -1.5155787 -2320.7285 0 44100 -2320.7285 -2320.7285 0.18615053 0.010007434 0.22078042 0.32766373 -2320.7285 0 44200 -2320.7285 -2320.7285 -0.41149541 -0.36897851 -0.24249932 -0.6230084 -2320.7285 0 44300 -2320.7285 -2320.7285 -0.0029230742 0.00043053911 -0.0014768075 -0.0077229543 -2320.7285 0 44400 -2320.7285 -2320.7285 -0.00044875694 0.00022333963 -0.00024417971 -0.0013254307 -2320.7285 0 44475 -2320.7285 -2320.7285 3.2148241e-06 5.0905637e-06 3.9055124e-06 6.4839632e-07 -2320.7285 0 Loop time of 2.29991 on 1 procs for 928 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 = -2320.68901393 -2320.72849345 -2320.72849345 Force two-norm initial, final = 13.5405 7.76224e-09 Force max component initial, final = 11.3438 5.49475e-09 Final line search alpha, max atom move = 1 5.49475e-09 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6096 | 1.6096 | 1.6096 | 0.0 | 69.98 Neigh | 0.41767 | 0.41767 | 0.41767 | 0.0 | 18.16 Comm | 0.096383 | 0.096383 | 0.096383 | 0.0 | 4.19 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.04 Other | | 0.175 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59788 ave 59788 max 59788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59788 Ave neighs/atom = 515.414 Neighbor list builds = 236 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44475 -2320.0202 -2320.0202 3336.2446 -2668.0761 3852.1767 8824.6332 -2320.0202 0 44500 -2320.0465 -2320.0465 -1180.7506 -1036.1457 -1856.1609 -649.94521 -2320.0465 0 44600 -2320.0491 -2320.0491 -126.60373 -13.184507 -232.67168 -133.955 -2320.0491 0 44700 -2320.0494 -2320.0494 -3.6757064 -2.3408873 -2.2561216 -6.4301103 -2320.0494 0 44800 -2320.0494 -2320.0494 17.792665 15.255872 21.939676 16.182445 -2320.0494 0 44900 -2320.0494 -2320.0494 0.038687087 0.14551422 -0.052947906 0.023494946 -2320.0494 0 45000 -2320.0494 -2320.0494 -0.014324542 -0.037720925 1.479259e-05 -0.0052674922 -2320.0494 0 45100 -2320.0494 -2320.0494 -0.0065840103 -0.014221076 -0.0023100529 -0.0032209024 -2320.0494 0 45200 -2320.0494 -2320.0494 0.00018766368 0.00018011321 0.00022184453 0.0001610333 -2320.0494 0 45254 -2320.0494 -2320.0494 2.8595098e-07 -2.8718188e-07 9.0087098e-07 2.4416384e-07 -2320.0494 0 Loop time of 1.97878 on 1 procs for 779 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 = -2320.02016909 -2320.04939584 -2320.04939584 Force two-norm initial, final = 11.1729 1.1215e-09 Force max component initial, final = 9.524 9.72407e-10 Final line search alpha, max atom move = 1 9.72407e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4316 | 1.4316 | 1.4316 | 0.0 | 72.35 Neigh | 0.22254 | 0.22254 | 0.22254 | 0.0 | 11.25 Comm | 0.075997 | 0.075997 | 0.075997 | 0.0 | 3.84 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.05 Other | | 0.2474 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 196 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45254 -2319.5098 -2319.5098 2648.2727 -1840.7454 2911.9202 6873.6434 -2319.5098 0 45300 -2319.5266 -2319.5266 -436.61581 353.9382 -932.88595 -730.89968 -2319.5266 0 45400 -2319.5272 -2319.5272 14.597353 37.632145 -11.159436 17.319351 -2319.5272 0 45500 -2319.5272 -2319.5272 0.30875436 11.025488 9.0872802 -19.186505 -2319.5272 0 45600 -2319.5272 -2319.5272 -1.2842484 -9.6940865 -1.9431638 7.7845052 -2319.5272 0 45700 -2319.5272 -2319.5272 -0.65389953 2.7389561 -5.0943752 0.39372056 -2319.5272 0 45800 -2319.5272 -2319.5272 -0.83693472 -0.92351663 -2.4197515 0.83246393 -2319.5272 0 45900 -2319.5272 -2319.5272 -0.031507151 -0.055024846 -0.026724616 -0.012771991 -2319.5272 0 46000 -2319.5272 -2319.5272 -0.00048119676 -0.00034026308 -0.00072666532 -0.00037666187 -2319.5272 0 46100 -2319.5272 -2319.5272 -1.3772215e-07 -1.9404793e-07 -4.8203394e-08 -1.7091513e-07 -2319.5272 0 46172 -2319.5272 -2319.5272 2.6759162e-09 -1.8804805e-08 -4.1656995e-08 6.8489549e-08 -2319.5272 0 Loop time of 2.33505 on 1 procs for 918 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 = -2319.50975776 -2319.52723202 -2319.52723202 Force two-norm initial, final = 8.59631 9.8122e-11 Force max component initial, final = 7.41986 7.39304e-11 Final line search alpha, max atom move = 1 7.39304e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5795 | 1.5795 | 1.5795 | 0.0 | 67.64 Neigh | 0.45678 | 0.45678 | 0.45678 | 0.0 | 19.56 Comm | 0.10063 | 0.10063 | 0.10063 | 0.0 | 4.31 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.04 Other | | 0.1968 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 227 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46172 -2319.1873 -2319.1873 1665.0983 -1076.9771 1711.3384 4360.9336 -2319.1873 0 46200 -2319.1938 -2319.1938 -279.84959 -664.8544 230.56063 -405.25499 -2319.1938 0 46300 -2319.1944 -2319.1944 11.319912 5.0706753 12.681202 16.207859 -2319.1944 0 46400 -2319.1944 -2319.1944 -7.7864427 -2.8945828 -14.757171 -5.7075745 -2319.1944 0 46500 -2319.1944 -2319.1944 0.5095036 1.3063477 0.75496975 -0.53280665 -2319.1944 0 46600 -2319.1944 -2319.1944 -0.53210374 -0.096173921 -1.3321389 -0.16799843 -2319.1944 0 46700 -2319.1944 -2319.1944 0.039321173 0.11526185 0.044955319 -0.042253656 -2319.1944 0 46750 -2319.1944 -2319.1944 0.0035545806 -0.0068675112 -0.012321156 0.029852409 -2319.1944 0 Loop time of 1.47895 on 1 procs for 578 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 = -2319.18729179 -2319.19444061 -2319.19444061 Force two-norm initial, final = 5.38114 3.64633e-05 Force max component initial, final = 4.70823 3.22293e-05 Final line search alpha, max atom move = 1 3.22293e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.098 | 1.098 | 1.098 | 0.0 | 74.24 Neigh | 0.15754 | 0.15754 | 0.15754 | 0.0 | 10.65 Comm | 0.057458 | 0.057458 | 0.057458 | 0.0 | 3.89 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.04 Other | | 0.1651 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46750 -2319.0632 -2319.0632 605.63137 -498.98309 638.91035 1676.9668 -2319.0632 0 46800 -2319.0643 -2319.0643 -13.144516 61.115578 -85.409195 -15.13993 -2319.0643 0 46900 -2319.0643 -2319.0643 -2.3108703 -2.9770283 -3.4542633 -0.50131931 -2319.0643 0 47000 -2319.0643 -2319.0643 -3.056137 -0.26122971 -8.7153974 -0.19178389 -2319.0643 0 47045 -2319.0643 -2319.0643 -0.23436607 -0.60186347 -0.29691738 0.19568264 -2319.0643 0 Loop time of 1.0052 on 1 procs for 295 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 = -2319.06322205 -2319.06432534 -2319.06432534 Force two-norm initial, final = 2.08723 0.000845146 Force max component initial, final = 1.8107 0.000649895 Final line search alpha, max atom move = 1 0.000649895 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6284 | 0.6284 | 0.6284 | 0.0 | 62.51 Neigh | 0.23207 | 0.23207 | 0.23207 | 0.0 | 23.09 Comm | 0.039004 | 0.039004 | 0.039004 | 0.0 | 3.88 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.04 Other | | 0.1053 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47045 -2319.1414 -2319.1414 -389.32782 170.96857 -373.83461 -965.11741 -2319.1414 0 47100 -2319.1417 -2319.1417 -16.01222 -8.9458612 -57.22225 18.13145 -2319.1417 0 47200 -2319.1417 -2319.1417 3.519384 5.0780456 0.86653482 4.6135715 -2319.1417 0 47300 -2319.1417 -2319.1417 -0.60444029 -0.37437283 -3.1709798 1.7320318 -2319.1417 0 47400 -2319.1417 -2319.1417 0.098735034 0.098226419 0.074616012 0.12336267 -2319.1417 0 47500 -2319.1417 -2319.1417 0.010430365 0.007498983 0.012622383 0.011169729 -2319.1417 0 47600 -2319.1417 -2319.1417 0.00017058256 0.00013199577 0.00028066804 9.9083852e-05 -2319.1417 0 47658 -2319.1417 -2319.1417 0.00036179926 -0.00036341235 0.00040852061 0.0010402895 -2319.1417 0 Loop time of 1.05043 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 = -2319.14139346 -2319.14173735 -2319.14173735 Force two-norm initial, final = 1.17267 1.36103e-06 Force max component initial, final = 1.04212 1.1233e-06 Final line search alpha, max atom move = 1 1.1233e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8029 | 0.8029 | 0.8029 | 0.0 | 76.44 Neigh | 0.1109 | 0.1109 | 0.1109 | 0.0 | 10.56 Comm | 0.039252 | 0.039252 | 0.039252 | 0.0 | 3.74 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.08 Other | | 0.09637 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47658 -2319.4186 -2319.4186 -1362.6646 837.52424 -1367.2752 -3558.2429 -2319.4186 0 47700 -2319.4232 -2319.4232 85.624714 94.786249 33.354394 128.7335 -2319.4232 0 47800 -2319.4234 -2319.4234 35.925122 -24.27121 41.138696 90.907881 -2319.4234 0 47900 -2319.4234 -2319.4234 -0.5732421 -0.28283601 -0.82342362 -0.61346669 -2319.4234 0 48000 -2319.4234 -2319.4234 -0.019396969 1.2646639 -3.0445808 1.7217259 -2319.4234 0 48100 -2319.4234 -2319.4234 1.7009424 2.2984933 1.6161383 1.1881955 -2319.4234 0 48200 -2319.4234 -2319.4234 -0.021523227 -0.11699973 -0.017733167 0.070163217 -2319.4234 0 48300 -2319.4234 -2319.4234 -0.11618054 -0.1331108 -0.0076466416 -0.20778417 -2319.4234 0 48400 -2319.4234 -2319.4234 0.0082289879 -0.060577846 0.10896448 -0.023699669 -2319.4234 0 48406 -2319.4234 -2319.4234 -0.0017531899 0.010200578 -0.016066223 0.0006060753 -2319.4234 0 Loop time of 1.61337 on 1 procs for 748 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 = -2319.4185741 -2319.42339985 -2319.42339985 Force two-norm initial, final = 4.36408 4.27141e-05 Force max component initial, final = 3.84206 1.73464e-05 Final line search alpha, max atom move = 1 1.73464e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1565 | 1.1565 | 1.1565 | 0.0 | 71.68 Neigh | 0.29377 | 0.29377 | 0.29377 | 0.0 | 18.21 Comm | 0.048191 | 0.048191 | 0.048191 | 0.0 | 2.99 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.05 Other | | 0.1139 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 156 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48406 -2319.8866 -2319.8866 -2172.5852 1678.5353 -2336.3813 -5859.9097 -2319.8866 0 48500 -2319.9001 -2319.9001 2.7903743 21.123296 -32.720092 19.967919 -2319.9001 0 48600 -2319.9002 -2319.9002 -9.3380437 -11.919731 -2.8208959 -13.273504 -2319.9002 0 48700 -2319.9002 -2319.9002 -9.226457 -7.4035181 -17.898007 -2.3778456 -2319.9002 0 48800 -2319.9002 -2319.9002 -0.033337167 -0.15063116 -0.3246282 0.37524786 -2319.9002 0 48900 -2319.9002 -2319.9002 0.42872448 0.78212827 0.2514486 0.25259656 -2319.9002 0 49000 -2319.9002 -2319.9002 0.14475369 -0.048234241 0.30736294 0.17513238 -2319.9002 0 49100 -2319.9002 -2319.9002 0.022274071 0.059286784 -0.024786916 0.032322344 -2319.9002 0 49200 -2319.9002 -2319.9002 0.0003148825 -3.3825376e-05 0.00076095306 0.00021751981 -2319.9002 0 49300 -2319.9002 -2319.9002 1.115119e-05 9.9990285e-05 3.670163e-05 -0.00010323835 -2319.9002 0 49400 -2319.9002 -2319.9002 1.2136479e-07 1.9271333e-07 1.6513976e-07 6.2412893e-09 -2319.9002 0 49471 -2319.9002 -2319.9002 7.5713356e-08 5.9788213e-08 1.0934036e-07 5.8011493e-08 -2319.9002 0 Loop time of 2.13276 on 1 procs for 1065 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.88664614 -2319.90020681 -2319.90020681 Force two-norm initial, final = 7.29815 2.29408e-10 Force max component initial, final = 6.32677 1.18038e-10 Final line search alpha, max atom move = 1 1.18038e-10 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6406 | 1.6406 | 1.6406 | 0.0 | 76.92 Neigh | 0.2438 | 0.2438 | 0.2438 | 0.0 | 11.43 Comm | 0.06718 | 0.06718 | 0.06718 | 0.0 | 3.15 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.05 Other | | 0.1798 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 198 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49471 -2320.5215 -2320.5215 -2926.2802 2243.7174 -3260.6569 -7761.901 -2320.5215 0 49500 -2320.5436 -2320.5436 -544.09728 -658.79311 61.160599 -1034.6593 -2320.5436 0 49600 -2320.546 -2320.546 -63.632435 -96.925221 -86.145017 -7.8270667 -2320.546 0 49700 -2320.5461 -2320.5461 -3.3621347 -1.1589793 -6.6438391 -2.2835858 -2320.5461 0 49800 -2320.5461 -2320.5461 -8.7098382 -2.9941947 -15.296956 -7.8383642 -2320.5461 0 49900 -2320.5461 -2320.5461 -0.05579644 -0.27354887 0.13301804 -0.026858493 -2320.5461 0 50000 -2320.5461 -2320.5461 -0.0083711034 -0.019779789 0.0035879691 -0.0089214906 -2320.5461 0 50100 -2320.5461 -2320.5461 -3.4928853e-05 -2.899771e-05 -3.0281599e-05 -4.5507248e-05 -2320.5461 0 50200 -2320.5461 -2320.5461 -8.8777358e-08 -1.3973051e-06 6.7638353e-07 4.5458949e-07 -2320.5461 0 50229 -2320.5461 -2320.5461 4.5809865e-08 -1.9718164e-08 2.4196007e-08 1.3295175e-07 -2320.5461 0 Loop time of 1.70683 on 1 procs for 758 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 = -2320.5214807 -2320.54607568 -2320.54607568 Force two-norm initial, final = 9.74314 1.96406e-10 Force max component initial, final = 8.37912 1.43529e-10 Final line search alpha, max atom move = 1 1.43529e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1779 | 1.1779 | 1.1779 | 0.0 | 69.01 Neigh | 0.27855 | 0.27855 | 0.27855 | 0.0 | 16.32 Comm | 0.090795 | 0.090795 | 0.090795 | 0.0 | 5.32 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.05 Other | | 0.1586 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 199 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50229 -2321.2774 -2321.2774 -3425.7985 2978.1256 -4174.4375 -9081.0835 -2321.2774 0 50300 -2321.3112 -2321.3112 -391.60037 -51.42949 -44.238683 -1079.1329 -2321.3112 0 50400 -2321.3118 -2321.3118 -24.791255 -50.481345 43.699646 -67.592065 -2321.3118 0 50500 -2321.3118 -2321.3118 7.6185955 16.003084 -0.7475482 7.6002509 -2321.3118 0 50600 -2321.3118 -2321.3118 -3.1666197 -6.7200171 -2.4337336 -0.34610852 -2321.3118 0 50700 -2321.3118 -2321.3118 -0.069020241 -0.11040382 0.063317799 -0.1599747 -2321.3118 0 50800 -2321.3118 -2321.3118 -0.0036919803 0.0029150949 -0.010257455 -0.0037335811 -2321.3118 0 50806 -2321.3118 -2321.3118 -0.00062940178 -0.0015442212 -0.00051767207 0.00017368793 -2321.3118 0 Loop time of 1.7014 on 1 procs for 577 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 = -2321.27735282 -2321.31176156 -2321.31176156 Force two-norm initial, final = 11.6472 2.48404e-06 Force max component initial, final = 9.80137 1.66614e-06 Final line search alpha, max atom move = 1 1.66614e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1502 | 1.1502 | 1.1502 | 0.0 | 67.60 Neigh | 0.32969 | 0.32969 | 0.32969 | 0.0 | 19.38 Comm | 0.055433 | 0.055433 | 0.055433 | 0.0 | 3.26 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.04 Other | | 0.1653 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 211 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50806 -2322.0759 -2322.0759 -3688.7785 3695.4271 -5017.8198 -9743.9428 -2322.0759 0 50900 -2322.1141 -2322.1141 19.031955 24.570924 32.126305 0.39863621 -2322.1141 0 51000 -2322.1143 -2322.1143 3.7063199 2.2691568 0.90118777 7.948615 -2322.1143 0 51100 -2322.1143 -2322.1143 -1.1202639 -13.218439 -24.630097 34.487744 -2322.1143 0 51200 -2322.1143 -2322.1143 -1.4328475 -2.9748768 0.6273475 -1.9510133 -2322.1143 0 51300 -2322.1143 -2322.1143 0.0091994286 0.013807249 0.030198566 -0.016407529 -2322.1143 0 51400 -2322.1143 -2322.1143 9.663435e-05 0.00016596133 9.0505172e-05 3.3436546e-05 -2322.1143 0 51500 -2322.1143 -2322.1143 1.9717027e-05 1.6162535e-05 2.0770895e-05 2.221765e-05 -2322.1143 0 51539 -2322.1143 -2322.1143 2.4444862e-06 2.2502482e-06 3.2865036e-06 1.7967067e-06 -2322.1143 0 Loop time of 2.76486 on 1 procs for 733 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 = -2322.07594946 -2322.11434192 -2322.11434192 Force two-norm initial, final = 12.867 4.79692e-09 Force max component initial, final = 10.5145 3.54601e-09 Final line search alpha, max atom move = 1 3.54601e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9452 | 1.9452 | 1.9452 | 0.0 | 70.36 Neigh | 0.45015 | 0.45015 | 0.45015 | 0.0 | 16.28 Comm | 0.10686 | 0.10686 | 0.10686 | 0.0 | 3.86 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.03 Other | | 0.2615 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 242 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51539 -2322.7863 -2322.7863 -3126.9691 4532.6315 -5703.8108 -8209.7279 -2322.7863 0 51600 -2322.8146 -2322.8146 128.82704 501.18406 254.90667 -369.60959 -2322.8146 0 51700 -2322.8157 -2322.8157 -98.775422 -61.025527 -167.44646 -67.854276 -2322.8157 0 51800 -2322.8158 -2322.8158 2.1110392 4.9707666 6.4800106 -5.1176596 -2322.8158 0 51900 -2322.8158 -2322.8158 5.9348261 9.9272291 5.414275 2.4629742 -2322.8158 0 52000 -2322.8158 -2322.8158 -0.0021302935 -0.13584319 0.064197691 0.065254617 -2322.8158 0 52100 -2322.8158 -2322.8158 0.0011970404 0.0028265373 0.00075635991 8.2241262e-06 -2322.8158 0 52192 -2322.8158 -2322.8158 -2.0939374e-05 6.1355769e-05 4.2261994e-05 -0.00016643588 -2322.8158 0 Loop time of 1.56723 on 1 procs for 653 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 = -2322.78630664 -2322.81575606 -2322.81575606 Force two-norm initial, final = 12.155 1.98629e-07 Force max component initial, final = 8.85694 1.79567e-07 Final line search alpha, max atom move = 1 1.79567e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0254 | 1.0254 | 1.0254 | 0.0 | 65.43 Neigh | 0.3186 | 0.3186 | 0.3186 | 0.0 | 20.33 Comm | 0.10417 | 0.10417 | 0.10417 | 0.0 | 6.65 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.04 Other | | 0.1182 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 238 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52192 -2323.2138 -2323.2138 -1814.6635 5445.6851 -6054.5584 -4835.1172 -2323.2138 0 52200 -2323.2221 -2323.2221 277.7154 274.11939 427.79238 131.23442 -2323.2221 0 52300 -2323.2251 -2323.2251 -124.30249 -156.31223 64.229607 -280.82484 -2323.2251 0 52400 -2323.2252 -2323.2252 -5.9747808 -5.9750407 -10.717584 -1.2317181 -2323.2252 0 52500 -2323.2252 -2323.2252 -1.2908162 -1.464286 -3.3431264 0.93496384 -2323.2252 0 52600 -2323.2252 -2323.2252 0.056515126 0.7895717 -0.10394108 -0.51608524 -2323.2252 0 52700 -2323.2252 -2323.2252 -0.017547415 0.090586813 0.038883768 -0.18211283 -2323.2252 0 52800 -2323.2252 -2323.2252 0.25047576 0.22433616 0.27244044 0.25465068 -2323.2252 0 52864 -2323.2252 -2323.2252 0.026085392 0.085780694 0.099195375 -0.10671989 -2323.2252 0 Loop time of 1.52016 on 1 procs for 672 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.21384448 -2323.22518926 -2323.22518926 Force two-norm initial, final = 10.3438 0.000244352 Force max component initial, final = 6.53063 0.000115116 Final line search alpha, max atom move = 1 0.000115116 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1989 | 1.1989 | 1.1989 | 0.0 | 78.87 Neigh | 0.15821 | 0.15821 | 0.15821 | 0.0 | 10.41 Comm | 0.045458 | 0.045458 | 0.045458 | 0.0 | 2.99 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.05 Other | | 0.1167 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 146 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52864 -2323.1344 -2323.1344 414.98183 6109.4801 -5956.691 1092.1564 -2323.1344 0 52900 -2323.1366 -2323.1366 19.461559 17.158758 25.624377 15.601544 -2323.1366 0 53000 -2323.1366 -2323.1366 52.897951 73.374705 35.652388 49.66676 -2323.1366 0 53100 -2323.1366 -2323.1366 0.87885469 -3.0985606 0.31441875 5.4207059 -2323.1366 0 53200 -2323.1366 -2323.1366 -0.10249304 -0.088420466 -0.21891711 -0.00014154487 -2323.1366 0 53236 -2323.1366 -2323.1366 -0.03311567 0.016075439 -0.15445988 0.039037426 -2323.1366 0 Loop time of 0.666835 on 1 procs for 372 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 = -2323.13441403 -2323.13663806 -2323.13663806 Force two-norm initial, final = 9.2851 0.000258735 Force max component initial, final = 6.58916 0.000166637 Final line search alpha, max atom move = 1 0.000166637 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48727 | 0.48727 | 0.48727 | 0.0 | 73.07 Neigh | 0.095147 | 0.095147 | 0.095147 | 0.0 | 14.27 Comm | 0.025818 | 0.025818 | 0.025818 | 0.0 | 3.87 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.06 Other | | 0.05809 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53236 -2322.3844 -2322.3844 3419.2838 6372.511 -5293.5816 9178.9221 -2322.3844 0 53300 -2322.4172 -2322.4172 58.079382 -579.49273 934.46032 -180.72945 -2322.4172 0 53400 -2322.4181 -2322.4181 -6.3341159 -2.1071391 -24.398893 7.5036847 -2322.4181 0 53500 -2322.4181 -2322.4181 -3.6306676 -9.5133277 19.956475 -21.33515 -2322.4181 0 53600 -2322.4181 -2322.4181 -2.0090647 0.71991178 -8.3796535 1.6325477 -2322.4181 0 53700 -2322.4181 -2322.4181 1.437653 1.0756492 0.55650485 2.680805 -2322.4181 0 53761 -2322.4181 -2322.4181 -0.081815065 0.083251261 0.0037121981 -0.33240866 -2322.4181 0 Loop time of 1.864 on 1 procs for 525 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.38444416 -2322.41809731 -2322.41809731 Force two-norm initial, final = 13.6903 0.000560603 Force max component initial, final = 9.89983 0.000358493 Final line search alpha, max atom move = 1 0.000358493 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3109 | 1.3109 | 1.3109 | 0.0 | 70.33 Neigh | 0.32571 | 0.32571 | 0.32571 | 0.0 | 17.47 Comm | 0.066582 | 0.066582 | 0.066582 | 0.0 | 3.57 Output | 0.012351 | 0.012351 | 0.012351 | 0.0 | 0.66 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.03 Other | | 0.1478 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 222 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53761 -2320.9807 -2320.9807 6517.7123 5928.585 -4214.4999 17839.052 -2320.9807 0 53800 -2321.0891 -2321.0891 -2368.6729 -2339.5381 -3595.0594 -1171.4211 -2321.0891 0 53900 -2321.0951 -2321.0951 -1163.9602 -1318.0861 -1702.364 -471.43059 -2321.0951 0 54000 -2321.0958 -2321.0958 2.1546839 12.080857 -4.472554 -1.1442514 -2321.0958 0 54100 -2321.0958 -2321.0958 -3.7430761 5.7409953 -9.4544568 -7.5157668 -2321.0958 0 54200 -2321.0958 -2321.0958 0.091600717 0.78322553 0.046509961 -0.55493334 -2321.0958 0 54205 -2321.0958 -2321.0958 -0.3611265 -0.4965435 -0.44812326 -0.13871274 -2321.0958 0 Loop time of 1.95784 on 1 procs for 444 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 = -2320.98068107 -2321.09580335 -2321.09580335 Force two-norm initial, final = 21.6249 0.000804663 Force max component initial, final = 19.2438 0.000535797 Final line search alpha, max atom move = 1 0.000535797 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3307 | 1.3307 | 1.3307 | 0.0 | 67.97 Neigh | 0.42297 | 0.42297 | 0.42297 | 0.0 | 21.60 Comm | 0.071308 | 0.071308 | 0.071308 | 0.0 | 3.64 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.03 Other | | 0.1322 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 199 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54205 -2319.1328 -2319.1328 8985.7353 4820.5693 -2999.4659 25136.103 -2319.1328 0 54300 -2319.3443 -2319.3443 -109.53491 -645.57524 160.77395 156.19654 -2319.3443 0 54400 -2319.3447 -2319.3447 99.736679 99.462779 113.89663 85.850626 -2319.3447 0 54500 -2319.3447 -2319.3447 -8.7205751 -9.7942965 -2.3499137 -14.017515 -2319.3447 0 54600 -2319.3447 -2319.3447 14.841314 15.384036 11.250773 17.889133 -2319.3447 0 54700 -2319.3447 -2319.3447 -0.72685469 -1.4189571 -0.35143314 -0.41017381 -2319.3447 0 54800 -2319.3447 -2319.3447 0.27569479 0.093375791 0.63313708 0.1005715 -2319.3447 0 54900 -2319.3447 -2319.3447 -7.7298856e-06 0.00012049751 0.00012822212 -0.00027190928 -2319.3447 0 55000 -2319.3447 -2319.3447 -9.1538899e-08 9.3498299e-08 -1.8455802e-07 -1.8355697e-07 -2319.3447 0 55029 -2319.3447 -2319.3447 1.8652063e-07 4.3916757e-07 3.5415129e-08 8.4979194e-08 -2319.3447 0 Loop time of 2.29825 on 1 procs for 824 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 = -2319.13278756 -2319.34470256 -2319.34470256 Force two-norm initial, final = 29.0133 5.10399e-10 Force max component initial, final = 27.1252 4.74178e-10 Final line search alpha, max atom move = 1 4.74178e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5636 | 1.5636 | 1.5636 | 0.0 | 68.03 Neigh | 0.45231 | 0.45231 | 0.45231 | 0.0 | 19.68 Comm | 0.10149 | 0.10149 | 0.10149 | 0.0 | 4.42 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.05 Other | | 0.1795 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 286 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55029 -2317.1156 -2317.1156 10209.624 3349.0976 -1948.2165 29227.99 -2317.1156 0 55100 -2317.3862 -2317.3862 333.37469 -52.627443 967.11589 85.63563 -2317.3862 0 55200 -2317.3903 -2317.3903 -10.333531 -11.966077 -15.344716 -3.6898006 -2317.3903 0 55300 -2317.3904 -2317.3904 -4.7423942 -25.305454 7.0640073 4.0142638 -2317.3904 0 55400 -2317.3904 -2317.3904 -11.137068 -26.114277 -11.257702 3.9607741 -2317.3904 0 55500 -2317.3904 -2317.3904 -6.2541135 3.059588 -13.459033 -8.3628959 -2317.3904 0 55600 -2317.3904 -2317.3904 2.7354903 1.8429551 6.7911854 -0.42766964 -2317.3904 0 55700 -2317.3904 -2317.3904 0.008592414 0.39947022 -0.12428301 -0.24940997 -2317.3904 0 55800 -2317.3904 -2317.3904 0.068686257 -0.073274782 0.23576168 0.043571874 -2317.3904 0 55900 -2317.3904 -2317.3904 0.077150506 0.094483371 0.026063495 0.11090465 -2317.3904 0 56000 -2317.3904 -2317.3904 0.018933809 0.023952028 0.051254678 -0.018405278 -2317.3904 0 56100 -2317.3904 -2317.3904 4.6291589e-05 -0.002006038 0.0022471753 -0.00010226248 -2317.3904 0 56200 -2317.3904 -2317.3904 4.9783704e-06 5.2537908e-06 1.7616395e-06 7.9196811e-06 -2317.3904 0 56261 -2317.3904 -2317.3904 -3.7037002e-08 -3.9935785e-08 -1.6747198e-07 9.629676e-08 -2317.3904 0 Loop time of 3.32045 on 1 procs for 1232 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.11561944 -2317.39042102 -2317.39042102 Force two-norm initial, final = 33.2297 2.53863e-10 Force max component initial, final = 31.5569 1.80927e-10 Final line search alpha, max atom move = 1 1.80927e-10 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3732 | 2.3732 | 2.3732 | 0.0 | 71.47 Neigh | 0.44767 | 0.44767 | 0.44767 | 0.0 | 13.48 Comm | 0.10324 | 0.10324 | 0.10324 | 0.0 | 3.11 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Modify | 0.001457 | 0.001457 | 0.001457 | 0.0 | 0.04 Other | | 0.3946 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 300 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56261 -2315.1325 -2315.1325 10562.682 2068.2192 -1135.2739 30755.101 -2315.1325 0 56300 -2315.4094 -2315.4094 -1112.9967 -1536.6744 -1416.6429 -385.67263 -2315.4094 0 56400 -2315.4244 -2315.4244 302.50486 660.71329 23.657695 223.14359 -2315.4244 0 56500 -2315.4246 -2315.4246 11.03523 17.134063 4.8703053 11.101321 -2315.4246 0 56600 -2315.4247 -2315.4247 -21.63795 1.275589 -31.586814 -34.602624 -2315.4247 0 56700 -2315.4247 -2315.4247 -9.0445267 -14.083606 0.95305412 -14.003028 -2315.4247 0 56800 -2315.4247 -2315.4247 4.3348046 -18.481354 24.432101 7.0536671 -2315.4247 0 56900 -2315.4247 -2315.4247 2.0893106 1.9245186 3.2322156 1.1111975 -2315.4247 0 57000 -2315.4247 -2315.4247 0.0015592971 -0.01317038 0.014509911 0.0033383606 -2315.4247 0 57100 -2315.4247 -2315.4247 -2.5984123e-06 -8.3197145e-05 5.0812827e-05 2.4589081e-05 -2315.4247 0 57200 -2315.4247 -2315.4247 1.4908552e-07 -5.9919161e-08 -6.9015264e-07 1.1973284e-06 -2315.4247 0 57211 -2315.4247 -2315.4247 -1.2540783e-06 -7.7141285e-06 -3.5035789e-06 7.4554723e-06 -2315.4247 0 Loop time of 2.39634 on 1 procs for 950 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 = -2315.13247468 -2315.42466824 -2315.42466824 Force two-norm initial, final = 34.7392 1.22768e-08 Force max component initial, final = 33.2255 8.34009e-09 Final line search alpha, max atom move = 1 8.34009e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7732 | 1.7732 | 1.7732 | 0.0 | 74.00 Neigh | 0.2788 | 0.2788 | 0.2788 | 0.0 | 11.63 Comm | 0.088096 | 0.088096 | 0.088096 | 0.0 | 3.68 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.02 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.05 Other | | 0.2548 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 261 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57211 -2313.3001 -2313.3001 9883.7385 584.68071 -632.81534 29699.35 -2313.3001 0 57300 -2313.5653 -2313.5653 -170.92313 -1225.0027 817.12445 -104.89111 -2313.5653 0 57400 -2313.5692 -2313.5692 33.071057 -77.32797 12.380411 164.16073 -2313.5692 0 57500 -2313.5692 -2313.5692 -10.16964 -3.3929585 -14.754493 -12.361469 -2313.5692 0 57600 -2313.5692 -2313.5692 2.7893276 3.8754818 1.5193906 2.9731104 -2313.5692 0 57700 -2313.5693 -2313.5693 0.17610904 -0.19117229 0.10418238 0.61531704 -2313.5693 0 57755 -2313.5693 -2313.5693 0.3946945 0.83386027 0.5158965 -0.16567327 -2313.5693 0 Loop time of 1.92121 on 1 procs for 544 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 = -2313.30008517 -2313.56925183 -2313.56925183 Force two-norm initial, final = 33.4607 0.00113098 Force max component initial, final = 32.1056 0.000902094 Final line search alpha, max atom move = 1 0.000902094 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1013 | 1.1013 | 1.1013 | 0.0 | 57.32 Neigh | 0.59536 | 0.59536 | 0.59536 | 0.0 | 30.99 Comm | 0.090937 | 0.090937 | 0.090937 | 0.0 | 4.73 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.04 Other | | 0.1327 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 270 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57755 -2311.6604 -2311.6604 9099.9408 -60.699513 -290.023 27650.545 -2311.6604 0 57800 -2311.8817 -2311.8817 11.089887 -210.6962 304.27564 -60.309777 -2311.8817 0 57900 -2311.8902 -2311.8902 -204.81452 -338.35319 -40.230913 -235.85945 -2311.8902 0 58000 -2311.8907 -2311.8907 -36.129304 -64.538127 33.961758 -77.811544 -2311.8907 0 58100 -2311.8907 -2311.8907 0.9478514 0.62540953 2.4111201 -0.19297545 -2311.8907 0 58200 -2311.8907 -2311.8907 -6.264404 -12.503034 2.9122328 -9.2024103 -2311.8907 0 58300 -2311.8907 -2311.8907 0.03447962 -0.12913755 0.11955324 0.11302317 -2311.8907 0 58400 -2311.8907 -2311.8907 -0.0063026275 0.02210392 -0.010024514 -0.030987288 -2311.8907 0 58435 -2311.8907 -2311.8907 0.015714862 0.0036205572 0.040884351 0.0026396781 -2311.8907 0 Loop time of 2.44443 on 1 procs for 680 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 = -2311.66043271 -2311.89069372 -2311.89069372 Force two-norm initial, final = 31.114 4.5123e-05 Force max component initial, final = 29.9096 4.42484e-05 Final line search alpha, max atom move = 1 4.42484e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6678 | 1.6678 | 1.6678 | 0.0 | 68.23 Neigh | 0.50824 | 0.50824 | 0.50824 | 0.0 | 20.79 Comm | 0.10134 | 0.10134 | 0.10134 | 0.0 | 4.15 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.03 Other | | 0.166 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 301 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58435 -2310.2323 -2310.2323 8106.3132 -544.64111 -102.57025 24966.151 -2310.2323 0 58500 -2310.4145 -2310.4145 -119.17909 -47.215733 -278.2865 -32.035027 -2310.4145 0 58600 -2310.4177 -2310.4177 -168.39305 -220.79947 -129.98318 -154.3965 -2310.4177 0 58700 -2310.4177 -2310.4177 -26.734592 -19.879581 -34.05655 -26.267646 -2310.4177 0 58800 -2310.4178 -2310.4178 -20.457239 -29.040804 -18.358577 -13.972337 -2310.4178 0 58900 -2310.4178 -2310.4178 -0.37797692 -0.28276509 -0.20937326 -0.6417924 -2310.4178 0 59000 -2310.4178 -2310.4178 0.0022800703 0.49397753 -0.56701604 0.079878728 -2310.4178 0 59100 -2310.4178 -2310.4178 -0.0001869796 0.00038247428 -0.00042553572 -0.00051787737 -2310.4178 0 59163 -2310.4178 -2310.4178 0.00025013996 0.0023430609 0.00049450659 -0.0020871476 -2310.4178 0 Loop time of 1.78991 on 1 procs for 728 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 = -2310.23232061 -2310.41775322 -2310.41775322 Force two-norm initial, final = 28.0662 3.45007e-06 Force max component initial, final = 27.0222 2.53764e-06 Final line search alpha, max atom move = 1 2.53764e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2607 | 1.2607 | 1.2607 | 0.0 | 70.43 Neigh | 0.31031 | 0.31031 | 0.31031 | 0.0 | 17.34 Comm | 0.064851 | 0.064851 | 0.064851 | 0.0 | 3.62 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.05 Other | | 0.153 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 238 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59163 -2309.0151 -2309.0151 6915.2223 -855.79225 -14.280409 21615.739 -2309.0151 0 59200 -2309.148 -2309.148 -805.97243 -1304.9294 -740.77687 -372.21106 -2309.148 0 59300 -2309.1557 -2309.1557 -290.3214 -457.3483 -242.47962 -171.13627 -2309.1557 0 59400 -2309.1558 -2309.1558 -3.7465588 -13.133295 0.68398905 1.2096296 -2309.1558 0 59500 -2309.1558 -2309.1558 -3.8121476 -0.64152691 -0.42072884 -10.374187 -2309.1558 0 59600 -2309.1558 -2309.1558 -2.8495655 -4.9407059 1.7570189 -5.3650093 -2309.1558 0 59700 -2309.1558 -2309.1558 1.1553121 -2.9022036 5.396782 0.97135807 -2309.1558 0 59800 -2309.1558 -2309.1558 -0.062561924 -0.042540505 -0.04444891 -0.10069636 -2309.1558 0 59802 -2309.1558 -2309.1558 -0.090621118 -0.26492906 -0.26339919 0.2564649 -2309.1558 0 Loop time of 1.8101 on 1 procs for 639 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.01512011 -2309.15582369 -2309.15582369 Force two-norm initial, final = 24.3083 0.000500248 Force max component initial, final = 23.409 0.000287068 Final line search alpha, max atom move = 1 0.000287068 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1775 | 1.1775 | 1.1775 | 0.0 | 65.05 Neigh | 0.42833 | 0.42833 | 0.42833 | 0.0 | 23.66 Comm | 0.056193 | 0.056193 | 0.056193 | 0.0 | 3.10 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.04 Other | | 0.1472 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59572 ave 59572 max 59572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59572 Ave neighs/atom = 513.552 Neighbor list builds = 264 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59802 -2307.996 -2307.996 5745.9772 -1043.279 38.693639 18242.517 -2307.996 0 59900 -2308.0963 -2308.0963 52.239256 10.600161 104.76327 41.354336 -2308.0963 0 60000 -2308.0975 -2308.0975 13.799624 1.5453602 17.101835 22.751676 -2308.0975 0 60100 -2308.0975 -2308.0975 -65.174565 -75.39311 -46.992903 -73.137682 -2308.0975 0 60200 -2308.0976 -2308.0976 4.3900249 4.2619851 1.8406181 7.0674714 -2308.0976 0 60238 -2308.0976 -2308.0976 0.80010736 1.4317564 -0.080788886 1.0493546 -2308.0976 0 Loop time of 1.07404 on 1 procs for 436 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 = -2307.99599103 -2308.09755262 -2308.09755262 Force two-norm initial, final = 20.5278 0.00196958 Force max component initial, final = 19.7658 0.00155205 Final line search alpha, max atom move = 1 0.00155205 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68387 | 0.68387 | 0.68387 | 0.0 | 63.67 Neigh | 0.22606 | 0.22606 | 0.22606 | 0.0 | 21.05 Comm | 0.063302 | 0.063302 | 0.063302 | 0.0 | 5.89 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.05 Other | | 0.1002 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 202 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60238 -2307.1639 -2307.1639 4626.6312 -1102.1735 17.779496 14964.288 -2307.1639 0 60300 -2307.2315 -2307.2315 33.715176 149.12009 65.342862 -113.31742 -2307.2315 0 60400 -2307.2331 -2307.2331 -33.155298 -9.7009061 -65.867236 -23.897751 -2307.2331 0 60500 -2307.2331 -2307.2331 5.7626438 7.5368552 5.7433426 4.0077338 -2307.2331 0 60600 -2307.2331 -2307.2331 -2.9969377 -2.6624131 -1.4900013 -4.8383987 -2307.2331 0 60700 -2307.2331 -2307.2331 0.48655322 -0.22943545 1.430917 0.25817816 -2307.2331 0 60761 -2307.2331 -2307.2331 -0.0843463 -0.29198688 -0.11603402 0.154982 -2307.2331 0 Loop time of 1.17229 on 1 procs for 523 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 = -2307.16387873 -2307.23310079 -2307.23310079 Force two-norm initial, final = 16.8519 0.00040976 Force max component initial, final = 16.2208 0.000316631 Final line search alpha, max atom move = 1 0.000316631 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85676 | 0.85676 | 0.85676 | 0.0 | 73.08 Neigh | 0.1747 | 0.1747 | 0.1747 | 0.0 | 14.90 Comm | 0.058676 | 0.058676 | 0.058676 | 0.0 | 5.01 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.05 Other | | 0.08143 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 Neighbor list builds = 162 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60761 -2306.5088 -2306.5088 3631.8323 -974.03412 54.258141 11815.273 -2306.5088 0 60800 -2306.5497 -2306.5497 -1068.8868 -1108.9867 -1990.6716 -107.00227 -2306.5497 0 60900 -2306.5525 -2306.5525 37.896709 105.03542 141.82344 -133.16873 -2306.5525 0 61000 -2306.5525 -2306.5525 15.808346 -13.582647 33.224691 27.782994 -2306.5525 0 61100 -2306.5526 -2306.5526 -1.1332746 3.8192565 -4.4985949 -2.7204855 -2306.5526 0 61200 -2306.5526 -2306.5526 -0.21435387 -0.59906983 4.2092362 -4.2532279 -2306.5526 0 61300 -2306.5526 -2306.5526 0.14163225 0.44450802 0.15424011 -0.17385136 -2306.5526 0 61311 -2306.5526 -2306.5526 -0.059777463 -0.21732031 -0.26670035 0.30468827 -2306.5526 0 Loop time of 1.14296 on 1 procs for 550 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.50880906 -2306.55255519 -2306.55255519 Force two-norm initial, final = 13.3114 0.000571919 Force max component initial, final = 12.812 0.000330393 Final line search alpha, max atom move = 1 0.000330393 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75819 | 0.75819 | 0.75819 | 0.0 | 66.34 Neigh | 0.2541 | 0.2541 | 0.2541 | 0.0 | 22.23 Comm | 0.04222 | 0.04222 | 0.04222 | 0.0 | 3.69 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.06 Other | | 0.08767 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 224 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61311 -2306.0205 -2306.0205 2713.9052 -712.15037 43.783981 8810.082 -2306.0205 0 61400 -2306.0448 -2306.0448 -16.361511 686.15653 -353.06373 -382.17733 -2306.0448 0 61500 -2306.0451 -2306.0451 50.253552 13.987061 33.003029 103.77057 -2306.0451 0 61600 -2306.0452 -2306.0452 -2.3816348 -2.2756721 -5.4750341 0.60580169 -2306.0452 0 61700 -2306.0452 -2306.0452 -10.721023 -9.1088098 -8.7601907 -14.294069 -2306.0452 0 61800 -2306.0452 -2306.0452 0.037070617 0.076489734 -0.36374462 0.39846673 -2306.0452 0 61900 -2306.0452 -2306.0452 -0.26691411 0.2721059 -0.61897801 -0.45387021 -2306.0452 0 62000 -2306.0452 -2306.0452 0.14420847 0.26578893 0.0039008484 0.16293563 -2306.0452 0 62100 -2306.0452 -2306.0452 -0.0010486522 -0.0072484189 0.0023012557 0.0018012067 -2306.0452 0 62200 -2306.0452 -2306.0452 -0.00032709186 1.2855518e-05 -0.0012629201 0.00026878903 -2306.0452 0 62300 -2306.0452 -2306.0452 -1.7860828e-05 2.5804975e-06 -2.1004698e-05 -3.5158283e-05 -2306.0452 0 62388 -2306.0452 -2306.0452 -9.5629642e-07 1.7887242e-06 -3.8862351e-06 -7.7137836e-07 -2306.0452 0 Loop time of 2.61399 on 1 procs for 1077 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 = -2306.02052496 -2306.04515884 -2306.04515884 Force two-norm initial, final = 9.92163 4.76525e-09 Force max component initial, final = 9.55609 4.21615e-09 Final line search alpha, max atom move = 1 4.21615e-09 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0388 | 2.0388 | 2.0388 | 0.0 | 78.00 Neigh | 0.25787 | 0.25787 | 0.25787 | 0.0 | 9.86 Comm | 0.10148 | 0.10148 | 0.10148 | 0.0 | 3.88 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.05 Other | | 0.2143 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 Neighbor list builds = 239 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62388 -2305.693 -2305.693 1740.0868 -575.09573 48.897184 5746.4589 -2305.693 0 62400 -2305.7018 -2305.7018 -45.827921 -133.2856 147.18371 -151.38187 -2305.7018 0 62500 -2305.7039 -2305.7039 -64.22119 -27.934395 -5.1420796 -159.5871 -2305.7039 0 62600 -2305.704 -2305.704 0.11325666 -5.5108267 5.0837239 0.76687271 -2305.704 0 62700 -2305.704 -2305.704 3.099522 11.190563 -5.1310618 3.2390653 -2305.704 0 62800 -2305.704 -2305.704 -0.92604043 -2.6766136 0.40315104 -0.50465873 -2305.704 0 62900 -2305.704 -2305.704 -0.88837771 -1.1240347 -1.0184259 -0.52267251 -2305.704 0 62946 -2305.704 -2305.704 -0.84822412 -0.84571757 -1.2251281 -0.47382671 -2305.704 0 Loop time of 1.07997 on 1 procs for 558 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 = -2305.69296416 -2305.70397729 -2305.70397729 Force two-norm initial, final = 6.49152 0.00220415 Force max component initial, final = 6.23443 0.00132934 Final line search alpha, max atom move = 1 0.00132934 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7386 | 0.7386 | 0.7386 | 0.0 | 68.39 Neigh | 0.20309 | 0.20309 | 0.20309 | 0.0 | 18.81 Comm | 0.048434 | 0.048434 | 0.048434 | 0.0 | 4.48 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.06 Other | | 0.08909 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 188 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62946 -2305.521 -2305.521 928.32005 -299.7387 19.217609 3065.4812 -2305.521 0 63000 -2305.5239 -2305.5239 -33.879389 -120.08407 -268.29094 286.73684 -2305.5239 0 63100 -2305.5241 -2305.5241 -0.12578324 -5.9981203 -1.8143216 7.4350922 -2305.5241 0 63200 -2305.5241 -2305.5241 -0.76929506 -0.8380048 -1.0255945 -0.44428585 -2305.5241 0 63300 -2305.5241 -2305.5241 1.7758944 4.0947491 1.1675239 0.065410098 -2305.5241 0 63400 -2305.5241 -2305.5241 -0.12074083 -0.10030196 -0.41694438 0.15502386 -2305.5241 0 63500 -2305.5241 -2305.5241 -0.0026468593 -0.060415373 0.066964985 -0.01449019 -2305.5241 0 63583 -2305.5241 -2305.5241 0.0049093939 0.025709744 0.0042281712 -0.015209734 -2305.5241 0 Loop time of 1.41047 on 1 procs for 637 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 = -2305.52096372 -2305.52408024 -2305.52408024 Force two-norm initial, final = 3.45854 3.90546e-05 Force max component initial, final = 3.32629 2.78995e-05 Final line search alpha, max atom move = 1 2.78995e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0381 | 1.0381 | 1.0381 | 0.0 | 73.60 Neigh | 0.19413 | 0.19413 | 0.19413 | 0.0 | 13.76 Comm | 0.049153 | 0.049153 | 0.049153 | 0.0 | 3.48 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.05 Other | | 0.1282 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 170 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63583 -2305.5019 -2305.5019 116.22902 73.184972 -105.70013 381.20223 -2305.5019 0 63600 -2305.5019 -2305.5019 11.063373 51.870015 6.2206698 -24.900565 -2305.5019 0 63700 -2305.5019 -2305.5019 -1.019415 0.16964817 -1.0775235 -2.1503698 -2305.5019 0 63800 -2305.5019 -2305.5019 -0.04237737 -0.0043836713 -0.33606306 0.21331462 -2305.5019 0 63900 -2305.5019 -2305.5019 -0.0088572638 -0.23003764 0.30731831 -0.10385247 -2305.5019 0 63996 -2305.5019 -2305.5019 -0.014094185 -0.11057226 0.022168198 0.046121503 -2305.5019 0 Loop time of 0.686195 on 1 procs for 413 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 = -2305.50188292 -2305.50193186 -2305.50193186 Force two-norm initial, final = 0.45009 0.00013838 Force max component initial, final = 0.413667 0.00011999 Final line search alpha, max atom move = 1 0.00011999 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51854 | 0.51854 | 0.51854 | 0.0 | 75.57 Neigh | 0.074243 | 0.074243 | 0.074243 | 0.0 | 10.82 Comm | 0.026195 | 0.026195 | 0.026195 | 0.0 | 3.82 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.06 Other | | 0.06666 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59384 ave 59384 max 59384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59384 Ave neighs/atom = 511.931 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 : 63996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63996 -2305.6343 -2305.6343 -689.26857 195.60987 -10.899363 -2252.5162 -2305.6343 0 64000 -2305.6352 -2305.6352 961.68435 1409.7198 1914.9571 -439.62385 -2305.6352 0 64100 -2305.636 -2305.636 -69.172711 -26.963671 -140.4627 -40.091761 -2305.636 0 64200 -2305.636 -2305.636 0.054869253 1.7134364 3.7543365 -5.3031651 -2305.636 0 64300 -2305.636 -2305.636 -0.70603922 -0.73155138 -0.70800091 -0.67856537 -2305.636 0 64400 -2305.636 -2305.636 1.2633068 0.048636054 2.0905689 1.6507154 -2305.636 0 64500 -2305.636 -2305.636 -0.0896887 -0.2552834 0.11228238 -0.12606508 -2305.636 0 64600 -2305.636 -2305.636 -0.0027059161 -0.0070246945 -0.01949018 0.018397127 -2305.636 0 64619 -2305.636 -2305.636 -0.0080484087 -0.0099365298 -0.016741799 0.002533103 -2305.636 0 Loop time of 1.16798 on 1 procs for 623 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 = -2305.63428391 -2305.63600938 -2305.63600938 Force two-norm initial, final = 2.53737 2.18605e-05 Force max component initial, final = 2.44438 1.81668e-05 Final line search alpha, max atom move = 1 1.81668e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85855 | 0.85855 | 0.85855 | 0.0 | 73.51 Neigh | 0.12965 | 0.12965 | 0.12965 | 0.0 | 11.10 Comm | 0.064786 | 0.064786 | 0.064786 | 0.0 | 5.55 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.06 Other | | 0.1142 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59443 ave 59443 max 59443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59443 Ave neighs/atom = 512.44 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64619 -2305.9213 -2305.9213 -1499.9709 366.25901 -82.697919 -4783.4738 -2305.9213 0 64700 -2305.9292 -2305.9292 38.145763 -2.2775364 -5.8292316 122.54406 -2305.9292 0 64800 -2305.9294 -2305.9294 0.82164206 6.6112745 -10.656829 6.5104809 -2305.9294 0 64900 -2305.9294 -2305.9294 -13.970191 -20.769229 -16.064436 -5.0769066 -2305.9294 0 65000 -2305.9294 -2305.9294 0.21997445 0.70395198 0.47865381 -0.52268243 -2305.9294 0 65100 -2305.9294 -2305.9294 1.1152159 -2.6941466 1.8394429 4.2003514 -2305.9294 0 65200 -2305.9294 -2305.9294 0.33256769 0.53495422 0.17997024 0.28277861 -2305.9294 0 65300 -2305.9294 -2305.9294 -0.091731813 -0.27777437 -0.24396306 0.246542 -2305.9294 0 65400 -2305.9294 -2305.9294 -0.0001001178 -0.00017583996 -8.0481706e-05 -4.4031729e-05 -2305.9294 0 65499 -2305.9294 -2305.9294 -1.0840617e-06 -1.0046251e-06 -1.0732932e-06 -1.1742666e-06 -2305.9294 0 Loop time of 2.60438 on 1 procs for 880 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 = -2305.92132669 -2305.92938172 -2305.92938172 Force two-norm initial, final = 5.38872 2.05558e-09 Force max component initial, final = 5.19059 1.2742e-09 Final line search alpha, max atom move = 1 1.2742e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.952 | 1.952 | 1.952 | 0.0 | 74.95 Neigh | 0.36296 | 0.36296 | 0.36296 | 0.0 | 13.94 Comm | 0.079351 | 0.079351 | 0.079351 | 0.0 | 3.05 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.04 Other | | 0.2088 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59459 ave 59459 max 59459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59459 Ave neighs/atom = 512.578 Neighbor list builds = 180 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65499 -2306.3689 -2306.3689 -2255.38 626.7218 -80.463077 -7312.3988 -2306.3689 0 65500 -2306.3699 -2306.3699 1093.1526 1681.7413 1417.9687 179.74777 -2306.3699 0 65600 -2306.3878 -2306.3878 255.48637 204.57806 350.69793 211.18313 -2306.3878 0 65700 -2306.388 -2306.388 -26.717487 -20.003004 -35.578992 -24.570464 -2306.388 0 65800 -2306.388 -2306.388 0.00060880817 -1.5567466 -0.65079667 2.2093697 -2306.388 0 65900 -2306.388 -2306.388 0.0068005389 -0.0092913097 -0.95117591 0.98086884 -2306.388 0 65939 -2306.388 -2306.388 -0.37798473 -0.52501935 -0.11892397 -0.49001088 -2306.388 0 Loop time of 1.35407 on 1 procs for 440 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 = -2306.36890052 -2306.38799232 -2306.38799232 Force two-norm initial, final = 8.2411 0.000844471 Force max component initial, final = 7.93371 0.000569505 Final line search alpha, max atom move = 1 0.000569505 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89328 | 0.89328 | 0.89328 | 0.0 | 65.97 Neigh | 0.3104 | 0.3104 | 0.3104 | 0.0 | 22.92 Comm | 0.041479 | 0.041479 | 0.041479 | 0.0 | 3.06 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.04 Other | | 0.1082 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59435 ave 59435 max 59435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59435 Ave neighs/atom = 512.371 Neighbor list builds = 176 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65939 -2306.9824 -2306.9824 -3061.4582 740.21775 -57.700873 -9866.8916 -2306.9824 0 66000 -2307.0165 -2307.0165 -480.53808 -50.688004 -452.36903 -938.55721 -2307.0165 0 66100 -2307.0175 -2307.0175 -106.36588 -203.61906 -74.566736 -40.911852 -2307.0175 0 66200 -2307.0175 -2307.0175 -8.1088525 -13.130171 -5.5804926 -5.6158938 -2307.0175 0 66300 -2307.0175 -2307.0175 0.1820462 0.15660552 0.12219802 0.26733507 -2307.0175 0 66400 -2307.0175 -2307.0175 -0.004252189 0.10030221 -0.070117312 -0.042941466 -2307.0175 0 66500 -2307.0175 -2307.0175 -0.00089822452 0.00072901538 -0.0016869068 -0.0017367822 -2307.0175 0 66544 -2307.0175 -2307.0175 -0.0018309541 -0.0011181579 -0.0023172001 -0.0020575043 -2307.0175 0 Loop time of 1.36935 on 1 procs for 605 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 = -2306.98237932 -2307.0175131 -2307.0175131 Force two-norm initial, final = 11.107 3.57795e-06 Force max component initial, final = 10.7031 2.51297e-06 Final line search alpha, max atom move = 1 2.51297e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9988 | 0.9988 | 0.9988 | 0.0 | 72.94 Neigh | 0.20743 | 0.20743 | 0.20743 | 0.0 | 15.15 Comm | 0.056723 | 0.056723 | 0.056723 | 0.0 | 4.14 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.05 Other | | 0.1056 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59427 ave 59427 max 59427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59427 Ave neighs/atom = 512.302 Neighbor list builds = 180 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66544 -2307.7706 -2307.7706 -3803.704 894.18937 6.1125803 -12311.414 -2307.7706 0 66600 -2307.8243 -2307.8243 737.85464 911.73428 1091.145 210.68463 -2307.8243 0 66700 -2307.8266 -2307.8266 -25.962996 -35.880038 -24.485472 -17.523478 -2307.8266 0 66800 -2307.8266 -2307.8266 -7.4627128 9.6858684 -9.3530074 -22.720999 -2307.8266 0 66900 -2307.8266 -2307.8266 -5.5053873 -3.9349844 5.5480981 -18.129276 -2307.8266 0 67000 -2307.8266 -2307.8266 3.5238364 2.2653376 7.6991676 0.60700381 -2307.8266 0 67100 -2307.8266 -2307.8266 1.7348066 2.8720659 0.62414094 1.7082131 -2307.8266 0 67200 -2307.8266 -2307.8266 0.1135049 -0.10436316 0.4014043 0.043473558 -2307.8266 0 67300 -2307.8266 -2307.8266 0.012279781 -0.022530875 0.063558771 -0.0041885547 -2307.8266 0 67400 -2307.8266 -2307.8266 0.023199876 0.038442904 0.0055945631 0.02556216 -2307.8266 0 67500 -2307.8266 -2307.8266 6.6994441e-05 -0.00048973352 1.2911631e-05 0.00067780521 -2307.8266 0 67600 -2307.8266 -2307.8266 -1.2523329e-07 1.8475965e-06 -9.653142e-08 -2.1267649e-06 -2307.8266 0 67668 -2307.8266 -2307.8266 -1.6993483e-07 -1.4818591e-07 -2.9195813e-07 -6.9660469e-08 -2307.8266 0 Loop time of 2.71934 on 1 procs for 1124 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.77062357 -2307.82660595 -2307.82660595 Force two-norm initial, final = 13.86 8.77495e-10 Force max component initial, final = 13.3512 3.16518e-10 Final line search alpha, max atom move = 1 3.16518e-10 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0721 | 2.0721 | 2.0721 | 0.0 | 76.20 Neigh | 0.27744 | 0.27744 | 0.27744 | 0.0 | 10.20 Comm | 0.08928 | 0.08928 | 0.08928 | 0.0 | 3.28 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.05 Other | | 0.2789 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59419 ave 59419 max 59419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59419 Ave neighs/atom = 512.233 Neighbor list builds = 230 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67668 -2308.7446 -2308.7446 -4641.8846 896.53323 -68.21374 -14753.973 -2308.7446 0 67700 -2308.8203 -2308.8203 51.404714 -82.325507 -21.525184 258.06483 -2308.8203 0 67800 -2308.8268 -2308.8268 72.275926 188.27534 -164.44646 192.9989 -2308.8268 0 67900 -2308.8268 -2308.8268 -15.511103 -15.228452 -19.581929 -11.722928 -2308.8268 0 68000 -2308.8268 -2308.8268 -2.3809279 -1.7517693 -2.9862763 -2.4047381 -2308.8268 0 68100 -2308.8268 -2308.8268 0.052198085 0.039291238 0.12381411 -0.0065110968 -2308.8268 0 68200 -2308.8268 -2308.8268 -0.0010082247 0.00025424635 0.0026749086 -0.0059538291 -2308.8268 0 68300 -2308.8268 -2308.8268 0.00023908209 0.00031996921 0.0001852249 0.00021205215 -2308.8268 0 68386 -2308.8268 -2308.8268 1.7276021e-07 -1.5006521e-07 -3.254057e-07 9.9375154e-07 -2308.8268 0 Loop time of 1.77902 on 1 procs for 718 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.74458504 -2308.82684549 -2308.82684549 Force two-norm initial, final = 16.6012 3.09004e-09 Force max component initial, final = 15.9946 1.07731e-09 Final line search alpha, max atom move = 1 1.07731e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2667 | 1.2667 | 1.2667 | 0.0 | 71.20 Neigh | 0.2689 | 0.2689 | 0.2689 | 0.0 | 15.12 Comm | 0.062628 | 0.062628 | 0.062628 | 0.0 | 3.52 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.06 Other | | 0.1794 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59427 ave 59427 max 59427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59427 Ave neighs/atom = 512.302 Neighbor list builds = 210 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68386 -2309.9151 -2309.9151 -5432.136 819.34469 8.9048472 -17124.658 -2309.9151 0 68400 -2310.0055 -2310.0055 -312.43435 2773.1189 -3090.5339 -619.88805 -2310.0055 0 68500 -2310.0282 -2310.0282 37.31127 5.3832403 56.862705 49.687866 -2310.0282 0 68600 -2310.0284 -2310.0284 -10.715557 -15.302826 -12.743848 -4.0999965 -2310.0284 0 68700 -2310.0284 -2310.0284 -4.348873 26.433348 -28.635552 -10.844415 -2310.0284 0 68800 -2310.0284 -2310.0284 -9.1028547 -20.013323 0.27178168 -7.5670229 -2310.0284 0 68900 -2310.0284 -2310.0284 -0.71783569 -1.1199774 0.17007944 -1.2036091 -2310.0284 0 68943 -2310.0284 -2310.0284 0.13513646 -0.63603252 0.58413543 0.45730648 -2310.0284 0 Loop time of 1.50313 on 1 procs for 557 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.91507963 -2310.02839254 -2310.02839254 Force two-norm initial, final = 19.2612 0.00126048 Force max component initial, final = 18.5569 0.000688861 Final line search alpha, max atom move = 1 0.000688861 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98622 | 0.98622 | 0.98622 | 0.0 | 65.61 Neigh | 0.32944 | 0.32944 | 0.32944 | 0.0 | 21.92 Comm | 0.075926 | 0.075926 | 0.075926 | 0.0 | 5.05 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.05 Other | | 0.1106 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 Neighbor list builds = 226 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68943 -2311.2891 -2311.2891 -6260.6727 565.80497 45.452588 -19393.276 -2311.2891 0 69000 -2311.4318 -2311.4318 -789.8865 -1242.5257 -681.12286 -446.01089 -2311.4318 0 69100 -2311.438 -2311.438 -50.000649 -61.681483 -23.980718 -64.339745 -2311.438 0 69200 -2311.4381 -2311.4381 -6.3672925 -6.2724372 -32.854206 20.024766 -2311.4381 0 69300 -2311.4381 -2311.4381 3.3930176 2.5210947 5.0784299 2.5795281 -2311.4381 0 69400 -2311.4381 -2311.4381 1.5947825 1.524804 3.6649152 -0.40537171 -2311.4381 0 69500 -2311.4381 -2311.4381 0.22795766 0.068243038 0.31595772 0.29967222 -2311.4381 0 69600 -2311.4381 -2311.4381 -0.013468606 -0.011985005 -0.012046982 -0.01637383 -2311.4381 0 69700 -2311.4381 -2311.4381 -7.2316144e-07 -3.7698504e-07 -1.4395751e-06 -3.5292419e-07 -2311.4381 0 69730 -2311.4381 -2311.4381 1.1887554e-06 4.0200519e-07 1.8057142e-06 1.3585467e-06 -2311.4381 0 Loop time of 2.02024 on 1 procs for 787 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 = -2311.28913207 -2311.43813993 -2311.43813993 Force two-norm initial, final = 21.8048 9.59952e-09 Force max component initial, final = 21.0053 2.48154e-09 Final line search alpha, max atom move = 1 2.48154e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3629 | 1.3629 | 1.3629 | 0.0 | 67.46 Neigh | 0.34111 | 0.34111 | 0.34111 | 0.0 | 16.88 Comm | 0.071877 | 0.071877 | 0.071877 | 0.0 | 3.56 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.05 Other | | 0.243 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 260 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69730 -2312.8695 -2312.8695 -7014.7799 205.01494 167.82487 -21417.179 -2312.8695 0 69800 -2313.0517 -2313.0517 323.98033 947.12574 1573.0355 -1548.2203 -2313.0517 0 69900 -2313.0553 -2313.0553 -30.916111 12.360712 -100.19496 -4.9140884 -2313.0553 0 70000 -2313.0554 -2313.0554 41.425099 39.450011 117.34109 -32.51581 -2313.0554 0 70100 -2313.0554 -2313.0554 -15.066777 -35.810475 -5.6632302 -3.7266257 -2313.0554 0 70200 -2313.0554 -2313.0554 -2.357756 -1.0494508 -0.78908229 -5.2347348 -2313.0554 0 70300 -2313.0554 -2313.0554 1.1880893 -2.1457538 2.6087088 3.1013129 -2313.0554 0 70400 -2313.0554 -2313.0554 -0.19764439 -0.36504482 -0.23789343 0.010005072 -2313.0554 0 70403 -2313.0554 -2313.0554 -0.30092636 -0.26436402 -0.4814248 -0.15699027 -2313.0554 0 Loop time of 1.99406 on 1 procs for 673 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 = -2312.86950399 -2313.05543834 -2313.05543834 Force two-norm initial, final = 24.0831 0.000686237 Force max component initial, final = 23.1848 0.000520883 Final line search alpha, max atom move = 1 0.000520883 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3001 | 1.3001 | 1.3001 | 0.0 | 65.20 Neigh | 0.43819 | 0.43819 | 0.43819 | 0.0 | 21.97 Comm | 0.07921 | 0.07921 | 0.07921 | 0.0 | 3.97 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.04 Other | | 0.1755 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 307 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70403 -2314.6401 -2314.6401 -7693.1362 -407.12751 346.76625 -23019.047 -2314.6401 0 70500 -2314.8586 -2314.8586 -5.2701615 1185.0353 272.80019 -1473.646 -2314.8586 0 70600 -2314.8598 -2314.8598 -34.041352 -34.877423 -75.362104 8.1154705 -2314.8598 0 70700 -2314.8599 -2314.8599 -4.4979765 5.1601953 -12.608996 -6.0451285 -2314.8599 0 70800 -2314.8599 -2314.8599 4.6991994 3.0093959 6.4454306 4.6427718 -2314.8599 0 70900 -2314.86 -2314.86 0.32866235 0.95721039 -0.57962682 0.60840347 -2314.86 0 71000 -2314.86 -2314.86 0.012797504 -0.001334267 0.014226413 0.025500366 -2314.86 0 71100 -2314.86 -2314.86 0.0024176027 0.0010991488 0.00086308957 0.0052905698 -2314.86 0 71200 -2314.86 -2314.86 -2.3328434e-07 1.9813681e-08 1.0167022e-07 -8.2133694e-07 -2314.86 0 71300 -2314.86 -2314.86 -9.1627879e-08 -2.0336093e-07 6.9034698e-08 -1.405574e-07 -2314.86 0 71322 -2314.86 -2314.86 -1.018399e-08 -9.8655192e-09 -7.2892085e-09 -1.3397244e-08 -2314.86 0 Loop time of 2.31752 on 1 procs for 919 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 = -2314.64007504 -2314.85995018 -2314.85995018 Force two-norm initial, final = 25.902 4.61154e-11 Force max component initial, final = 24.9041 1.4495e-11 Final line search alpha, max atom move = 1 1.4495e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7046 | 1.7046 | 1.7046 | 0.0 | 73.55 Neigh | 0.31902 | 0.31902 | 0.31902 | 0.0 | 13.77 Comm | 0.084844 | 0.084844 | 0.084844 | 0.0 | 3.66 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.05 Other | | 0.2076 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 248 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71322 -2316.556 -2316.556 -8082.0552 -1150.5574 730.33876 -23825.947 -2316.556 0 71400 -2316.7918 -2316.7918 -533.76151 -817.13637 -294.26248 -489.88567 -2316.7918 0 71500 -2316.7975 -2316.7975 95.586592 242.60174 -42.104519 86.262552 -2316.7975 0 71600 -2316.7975 -2316.7975 24.741668 81.220741 -12.728967 5.7332287 -2316.7975 0 71700 -2316.7975 -2316.7975 1.1260455 -0.38441018 2.4113043 1.3512423 -2316.7975 0 71800 -2316.7975 -2316.7975 -7.3781153 -1.935932 0.23813112 -20.436545 -2316.7975 0 71900 -2316.7975 -2316.7975 0.023835454 1.0550862 -0.5521529 -0.4314269 -2316.7975 0 72000 -2316.7975 -2316.7975 0.71638129 1.3642241 0.6910826 0.093837188 -2316.7975 0 72100 -2316.7975 -2316.7975 -0.14495764 0.12858449 -0.45038586 -0.11307154 -2316.7975 0 72138 -2316.7975 -2316.7975 -0.0098654683 -0.029927362 0.009702188 -0.0093712314 -2316.7975 0 Loop time of 1.78259 on 1 procs for 816 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 = -2316.5559892 -2316.79752542 -2316.79752542 Force two-norm initial, final = 26.8635 5.75515e-05 Force max component initial, final = 25.7609 3.23332e-05 Final line search alpha, max atom move = 1 3.23332e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2787 | 1.2787 | 1.2787 | 0.0 | 71.73 Neigh | 0.2864 | 0.2864 | 0.2864 | 0.0 | 16.07 Comm | 0.066678 | 0.066678 | 0.066678 | 0.0 | 3.74 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.05 Other | | 0.1497 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 236 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72138 -2318.524 -2318.524 -8169.0182 -2194.9935 1217.2274 -23529.288 -2318.524 0 72200 -2318.7576 -2318.7576 58.003168 -27.271061 20.905557 180.37501 -2318.7576 0 72300 -2318.7633 -2318.7633 12.77492 -163.58969 -17.560681 219.47514 -2318.7633 0 72400 -2318.7635 -2318.7635 -32.419074 -58.322175 -19.471595 -19.463452 -2318.7635 0 72500 -2318.7635 -2318.7635 3.8602483 6.5638786 2.8709342 2.1459323 -2318.7635 0 72600 -2318.7635 -2318.7635 -0.78474162 -2.2363628 0.60484742 -0.72270945 -2318.7635 0 72700 -2318.7635 -2318.7635 -0.19700388 0.19533826 -0.46768696 -0.31866293 -2318.7635 0 72800 -2318.7635 -2318.7635 -0.41052772 -0.06876019 -1.1815882 0.018765222 -2318.7635 0 72900 -2318.7635 -2318.7635 0.0019180961 0.0027752505 0.00051401124 0.0024650265 -2318.7635 0 73000 -2318.7635 -2318.7635 3.7658129e-07 -6.9987635e-07 -2.6985755e-06 4.5281957e-06 -2318.7635 0 73100 -2318.7635 -2318.7635 8.1699853e-08 8.330273e-08 3.9933284e-08 1.2186355e-07 -2318.7635 0 73107 -2318.7635 -2318.7635 6.4092467e-08 -1.1996091e-07 -6.6850894e-08 3.7908921e-07 -2318.7635 0 Loop time of 2.12034 on 1 procs for 969 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.52400316 -2318.76347222 -2318.76347222 Force two-norm initial, final = 26.6428 4.48191e-10 Force max component initial, final = 25.4239 4.09656e-10 Final line search alpha, max atom move = 1 4.09656e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5968 | 1.5968 | 1.5968 | 0.0 | 75.31 Neigh | 0.27389 | 0.27389 | 0.27389 | 0.0 | 12.92 Comm | 0.076037 | 0.076037 | 0.076037 | 0.0 | 3.59 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.05 Other | | 0.1722 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 253 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73107 -2320.3856 -2320.3856 -7534.4287 -3398.6112 2117.9903 -21322.665 -2320.3856 0 73200 -2320.5839 -2320.5839 225.45518 246.53003 369.79351 60.042008 -2320.5839 0 73300 -2320.5861 -2320.5861 -29.17957 -13.884797 -47.708178 -25.945735 -2320.5861 0 73400 -2320.5863 -2320.5863 40.297309 22.556274 54.493539 43.842115 -2320.5863 0 73500 -2320.5863 -2320.5863 1.861484 4.9598052 0.25785332 0.36679334 -2320.5863 0 73600 -2320.5863 -2320.5863 0.011355138 -0.14058105 -0.29594285 0.47058931 -2320.5863 0 73700 -2320.5863 -2320.5863 0.67863606 0.97107369 0.64761072 0.41722377 -2320.5863 0 73716 -2320.5863 -2320.5863 -0.11964264 0.022811809 0.013073744 -0.39481348 -2320.5863 0 Loop time of 1.91759 on 1 procs for 609 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 = -2320.3856258 -2320.58627844 -2320.58627844 Force two-norm initial, final = 24.4311 0.000447072 Force max component initial, final = 23.0254 0.000426394 Final line search alpha, max atom move = 1 0.000426394 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2101 | 1.2101 | 1.2101 | 0.0 | 63.11 Neigh | 0.48799 | 0.48799 | 0.48799 | 0.0 | 25.45 Comm | 0.067603 | 0.067603 | 0.067603 | 0.0 | 3.53 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.05 Other | | 0.1509 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 272 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73716 -2321.919 -2321.919 -6213.0555 -4687.3823 3200.4346 -17152.219 -2321.919 0 73800 -2322.0453 -2322.0453 -539.31868 -223.10771 -291.04158 -1103.8067 -2322.0453 0 73900 -2322.0467 -2322.0467 56.212714 -124.49534 127.68723 165.44626 -2322.0467 0 74000 -2322.0467 -2322.0467 -16.644198 3.0849173 -26.793818 -26.223692 -2322.0467 0 74100 -2322.0467 -2322.0467 -33.754033 -23.26484 -37.691136 -40.306123 -2322.0467 0 74200 -2322.0467 -2322.0467 0.37620713 2.1940321 1.1246884 -2.1900991 -2322.0467 0 74300 -2322.0467 -2322.0467 0.014986903 0.093121632 -0.0058359809 -0.042324943 -2322.0467 0 74380 -2322.0467 -2322.0467 -0.0029162551 -0.020275887 0.068510578 -0.056983456 -2322.0467 0 Loop time of 2.00294 on 1 procs for 664 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.91895029 -2322.04672568 -2322.04672568 Force two-norm initial, final = 20.2905 0.000103035 Force max component initial, final = 18.5119 7.38993e-05 Final line search alpha, max atom move = 1 7.38993e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3408 | 1.3408 | 1.3408 | 0.0 | 66.94 Neigh | 0.42758 | 0.42758 | 0.42758 | 0.0 | 21.35 Comm | 0.060922 | 0.060922 | 0.060922 | 0.0 | 3.04 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.04 Other | | 0.1725 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 264 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74380 -2322.8976 -2322.8976 -4017.3718 -5886.1031 4488.6497 -10654.662 -2322.8976 0 74400 -2322.94 -2322.94 -283.49269 -335.40539 -347.17252 -167.90016 -2322.94 0 74500 -2322.9465 -2322.9465 167.12753 303.20744 70.716914 127.45825 -2322.9465 0 74600 -2322.9467 -2322.9467 -17.211935 7.00623 -88.514384 29.87235 -2322.9467 0 74700 -2322.9467 -2322.9467 -0.90057633 -0.67305446 -0.22752996 -1.8011446 -2322.9467 0 74800 -2322.9467 -2322.9467 0.30956846 0.34327958 0.35062701 0.23479879 -2322.9467 0 74900 -2322.9467 -2322.9467 -0.00060659458 -0.00707424 0.020148803 -0.014894347 -2322.9467 0 74920 -2322.9467 -2322.9467 -0.00066760449 -0.0064488154 0.0076509013 -0.0032048994 -2322.9467 0 Loop time of 1.20466 on 1 procs for 540 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 = -2322.89756769 -2322.94672897 -2322.94672897 Force two-norm initial, final = 14.4349 1.1366e-05 Force max component initial, final = 11.4945 8.24995e-06 Final line search alpha, max atom move = 1 8.24995e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82594 | 0.82594 | 0.82594 | 0.0 | 68.56 Neigh | 0.2154 | 0.2154 | 0.2154 | 0.0 | 17.88 Comm | 0.047533 | 0.047533 | 0.047533 | 0.0 | 3.95 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.06 Other | | 0.1149 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 166 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 : 74920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74920 -2323.2019 -2323.2019 -1160.9113 -6038.0755 5653.972 -3098.6305 -2323.2019 0 75000 -2323.2075 -2323.2075 -13.405893 0.52316632 -42.021659 1.2808144 -2323.2075 0 75100 -2323.2076 -2323.2076 4.6056051 2.918864 9.2235777 1.6743738 -2323.2076 0 75200 -2323.2076 -2323.2076 0.89173064 1.0053347 -0.23700492 1.9068622 -2323.2076 0 75300 -2323.2076 -2323.2076 -1.3873881 -4.1067542 1.9881931 -2.0436032 -2323.2076 0 75400 -2323.2076 -2323.2076 0.015184576 0.041770942 0.024013008 -0.020230221 -2323.2076 0 75500 -2323.2076 -2323.2076 0.019986907 0.016926092 0.028916927 0.0141177 -2323.2076 0 75537 -2323.2076 -2323.2076 0.033547307 0.030685157 0.0084424385 0.061514325 -2323.2076 0 Loop time of 1.78128 on 1 procs for 617 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 = -2323.20191613 -2323.20756327 -2323.20756327 Force two-norm initial, final = 9.58433 7.52916e-05 Force max component initial, final = 6.51243 6.63485e-05 Final line search alpha, max atom move = 1 6.63485e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3254 | 1.3254 | 1.3254 | 0.0 | 74.41 Neigh | 0.23546 | 0.23546 | 0.23546 | 0.0 | 13.22 Comm | 0.068135 | 0.068135 | 0.068135 | 0.0 | 3.83 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.04 Other | | 0.1514 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 75537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75537 -2322.9239 -2322.9239 1288.6396 243.41246 186.28424 3436.2221 -2322.9239 0 75600 -2322.9286 -2322.9286 49.37878 21.667729 42.320138 84.148473 -2322.9286 0 75700 -2322.9287 -2322.9287 -7.065946 2.7183499 -9.8546928 -14.061495 -2322.9287 0 75800 -2322.9287 -2322.9287 -1.3824692 -3.8143695 -1.369321 1.0362829 -2322.9287 0 75900 -2322.9287 -2322.9287 0.27030233 0.52196326 -1.5848147 1.8737584 -2322.9287 0 76000 -2322.9287 -2322.9287 0.3064774 0.45637718 0.56648792 -0.1034329 -2322.9287 0 76100 -2322.9287 -2322.9287 0.099799027 -0.14364781 0.43722501 0.0058198907 -2322.9287 0 76200 -2322.9287 -2322.9287 0.11316426 0.4158236 -0.090266791 0.013935966 -2322.9287 0 76300 -2322.9287 -2322.9287 -0.0041254574 -0.0099417081 -0.021150541 0.018715877 -2322.9287 0 76400 -2322.9287 -2322.9287 0.003589635 -0.0039194176 -0.0043834693 0.019071792 -2322.9287 0 76500 -2322.9287 -2322.9287 0.0020477932 0.0019394637 0.0017386869 0.002465229 -2322.9287 0 76600 -2322.9287 -2322.9287 7.8919886e-06 1.184752e-05 6.3500106e-06 5.478435e-06 -2322.9287 0 76647 -2322.9287 -2322.9287 -1.4496575e-07 -6.5651909e-07 -5.6265027e-07 7.8427211e-07 -2322.9287 0 Loop time of 2.65415 on 1 procs for 1110 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.92392719 -2322.92865481 -2322.92865481 Force two-norm initial, final = 3.89754 2.96588e-08 Force max component initial, final = 3.70592 6.49603e-09 Final line search alpha, max atom move = 1 6.49603e-09 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9718 | 1.9718 | 1.9718 | 0.0 | 74.29 Neigh | 0.36345 | 0.36345 | 0.36345 | 0.0 | 13.69 Comm | 0.069603 | 0.069603 | 0.069603 | 0.0 | 2.62 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.05 Other | | 0.2478 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 166 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76647 -2322.5672 -2322.5672 1634.7475 -5634.2459 6107.4313 4431.057 -2322.5672 0 76700 -2322.5761 -2322.5761 11.99426 12.374225 44.01427 -20.405713 -2322.5761 0 76800 -2322.5765 -2322.5765 -3.502047 -3.6696791 0.42890788 -7.2653699 -2322.5765 0 76900 -2322.5765 -2322.5765 -5.7299777 -7.1631096 -1.0320099 -8.9948136 -2322.5765 0 77000 -2322.5765 -2322.5765 16.860761 21.052618 6.8717612 22.657903 -2322.5765 0 77100 -2322.5765 -2322.5765 -1.4985873 -2.4649209 0.043591956 -2.074433 -2322.5765 0 77200 -2322.5765 -2322.5765 -0.047697042 0.035720351 -0.16216331 -0.016648161 -2322.5765 0 77300 -2322.5765 -2322.5765 -0.014807098 0.0075114406 0.0064828241 -0.058415557 -2322.5765 0 77400 -2322.5765 -2322.5765 -0.010874815 -0.012351882 -0.012769847 -0.007502717 -2322.5765 0 77500 -2322.5765 -2322.5765 0.00020431958 -0.00018543022 0.00035767883 0.00044071014 -2322.5765 0 77600 -2322.5765 -2322.5765 -9.5413705e-07 -9.0891332e-06 -6.8874522e-07 6.9154672e-06 -2322.5765 0 77602 -2322.5765 -2322.5765 -2.0629484e-06 -3.2797651e-06 7.8415034e-07 -3.6932305e-06 -2322.5765 0 Loop time of 2.16743 on 1 procs for 955 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 = -2322.56716577 -2322.57646255 -2322.57646255 Force two-norm initial, final = 10.266 5.60505e-09 Force max component initial, final = 6.58726 3.98326e-09 Final line search alpha, max atom move = 1 3.98326e-09 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6542 | 1.6542 | 1.6542 | 0.0 | 76.32 Neigh | 0.2222 | 0.2222 | 0.2222 | 0.0 | 10.25 Comm | 0.062944 | 0.062944 | 0.062944 | 0.0 | 2.90 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.05 Other | | 0.2268 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 152 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 : 77602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77602 -2321.8663 -2321.8663 3435.1382 -4821.7466 6254.8226 8872.3385 -2321.8663 0 77700 -2321.8961 -2321.8961 107.66768 354.02539 206.86751 -237.88984 -2321.8961 0 77800 -2321.8966 -2321.8966 -3.0970314 8.1810067 -26.705716 9.2336147 -2321.8966 0 77900 -2321.8967 -2321.8967 2.2567355 -6.8095823 13.151653 0.42813625 -2321.8967 0 78000 -2321.8967 -2321.8967 0.89084176 1.6326514 0.19862027 0.84125361 -2321.8967 0 78100 -2321.8967 -2321.8967 -0.023479537 -0.36944234 0.29235164 0.0066520961 -2321.8967 0 78200 -2321.8967 -2321.8967 0.016787865 0.022682812 0.0012413685 0.026439416 -2321.8967 0 78236 -2321.8967 -2321.8967 0.00078397292 -0.00045665526 0.0029631039 -0.00015452985 -2321.8967 0 Loop time of 1.20772 on 1 procs for 634 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 = -2321.86625299 -2321.8966519 -2321.8966519 Force two-norm initial, final = 13.143 4.454e-06 Force max component initial, final = 9.57028 3.19622e-06 Final line search alpha, max atom move = 1 3.19622e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86059 | 0.86059 | 0.86059 | 0.0 | 71.26 Neigh | 0.19479 | 0.19479 | 0.19479 | 0.0 | 16.13 Comm | 0.045495 | 0.045495 | 0.045495 | 0.0 | 3.77 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.06 Other | | 0.106 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 Neighbor list builds = 180 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78236 -2321.0467 -2321.0467 4115.9804 -4055.2446 5606.6159 10796.57 -2321.0467 0 78300 -2321.0883 -2321.0883 69.685709 -95.848985 -773.0474 1077.9535 -2321.0883 0 78400 -2321.0892 -2321.0892 30.890732 97.551329 -16.982114 12.102982 -2321.0892 0 78500 -2321.0892 -2321.0892 6.153921 4.118862 10.081634 4.2612676 -2321.0892 0 78600 -2321.0892 -2321.0892 -7.7209327 -6.6511244 -1.1594122 -15.352261 -2321.0892 0 78700 -2321.0892 -2321.0892 3.5158929 12.874937 14.104872 -16.432131 -2321.0892 0 78800 -2321.0892 -2321.0892 -0.11918663 0.27247714 -0.15789979 -0.47213723 -2321.0892 0 78900 -2321.0892 -2321.0892 -0.094450917 0.024221262 -0.32138861 0.013814597 -2321.0892 0 79000 -2321.0892 -2321.0892 -0.014593518 -0.032352098 -0.004131027 -0.0072974293 -2321.0892 0 79100 -2321.0892 -2321.0892 -0.00011049044 -0.0015032446 0.001045441 0.00012633233 -2321.0892 0 79104 -2321.0892 -2321.0892 -3.8556251e-05 1.3585988e-05 -9.9794311e-05 -2.9460431e-05 -2321.0892 0 Loop time of 1.84925 on 1 procs for 868 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 = -2321.0467446 -2321.08924695 -2321.08924695 Force two-norm initial, final = 14.2744 4.99403e-07 Force max component initial, final = 11.6481 1.07677e-07 Final line search alpha, max atom move = 1 1.07677e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3073 | 1.3073 | 1.3073 | 0.0 | 70.69 Neigh | 0.29281 | 0.29281 | 0.29281 | 0.0 | 15.83 Comm | 0.05925 | 0.05925 | 0.05925 | 0.0 | 3.20 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.05 Other | | 0.1888 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59804 ave 59804 max 59804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59804 Ave neighs/atom = 515.552 Neighbor list builds = 232 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79104 -2320.2583 -2320.2583 4032.3068 -3264.7697 4750.0839 10611.606 -2320.2583 0 79200 -2320.2983 -2320.2983 146.70408 447.72519 -106.15157 98.538629 -2320.2983 0 79300 -2320.299 -2320.299 19.753559 41.404588 12.583848 5.272241 -2320.299 0 79400 -2320.299 -2320.299 -3.0443923 -2.3780427 -18.874867 12.119733 -2320.299 0 79500 -2320.299 -2320.299 -2.5322155 -7.2255375 1.9510997 -2.3222088 -2320.299 0 79600 -2320.299 -2320.299 -0.59744185 -0.7911731 -0.81915664 -0.1819958 -2320.299 0 79695 -2320.299 -2320.299 -0.0014672126 -0.0045466269 -0.00055095024 0.00069593946 -2320.299 0 Loop time of 1.58327 on 1 procs for 591 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 = -2320.25833794 -2320.29895743 -2320.29895743 Force two-norm initial, final = 13.4795 5.08098e-06 Force max component initial, final = 11.4513 4.90818e-06 Final line search alpha, max atom move = 1 4.90818e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1495 | 1.1495 | 1.1495 | 0.0 | 72.60 Neigh | 0.28376 | 0.28376 | 0.28376 | 0.0 | 17.92 Comm | 0.043347 | 0.043347 | 0.043347 | 0.0 | 2.74 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.04 Other | | 0.1058 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 202 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79695 -2319.5875 -2319.5875 3350.3558 -2560.7734 3654.2794 8957.5615 -2319.5875 0 79700 -2319.6052 -2319.6052 -7583.6702 -11042.205 -2556.6451 -9152.1608 -2319.6052 0 79800 -2319.6172 -2319.6172 -43.626158 -128.41424 -52.02215 49.557919 -2319.6172 0 79900 -2319.6173 -2319.6173 -3.2949286 -9.4202784 -7.248636 6.7841285 -2319.6173 0 80000 -2319.6173 -2319.6173 5.4004168 3.8903628 9.839827 2.4710608 -2319.6173 0 80100 -2319.6173 -2319.6173 -0.11404012 0.030349268 -0.18879046 -0.18367916 -2319.6173 0 80200 -2319.6173 -2319.6173 0.029980455 0.00063052858 0.077060516 0.012250321 -2319.6173 0 80300 -2319.6173 -2319.6173 -0.00039006802 -0.0052015112 0.005930406 -0.0018990989 -2319.6173 0 80375 -2319.6173 -2319.6173 -0.00030777084 -0.00033755603 1.2903835e-05 -0.00059866032 -2319.6173 0 Loop time of 1.85434 on 1 procs for 680 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 = -2319.5875055 -2319.61731147 -2319.61731147 Force two-norm initial, final = 11.1991 8.46865e-07 Force max component initial, final = 9.66863 6.46159e-07 Final line search alpha, max atom move = 1 6.46159e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3205 | 1.3205 | 1.3205 | 0.0 | 71.21 Neigh | 0.26999 | 0.26999 | 0.26999 | 0.0 | 14.56 Comm | 0.087914 | 0.087914 | 0.087914 | 0.0 | 4.74 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.04 Other | | 0.175 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 168 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80375 -2319.0785 -2319.0785 2591.0802 -1719.6901 2632.2826 6860.648 -2319.0785 0 80400 -2319.0943 -2319.0943 -266.68421 -299.2692 -576.40858 75.625141 -2319.0943 0 80500 -2319.0958 -2319.0958 -1.5796831 32.068704 -33.070544 -3.7372085 -2319.0958 0 80600 -2319.0959 -2319.0959 -0.33345592 -0.64876293 5.3312529 -5.6828577 -2319.0959 0 80700 -2319.0959 -2319.0959 -2.1383822 -1.6923878 0.027095858 -4.7498546 -2319.0959 0 80800 -2319.0959 -2319.0959 1.0228392 -1.5353814 3.1474861 1.456413 -2319.0959 0 80900 -2319.0959 -2319.0959 -0.13041414 -0.63300989 0.0012598 0.24050766 -2319.0959 0 81000 -2319.0959 -2319.0959 -0.14560666 -0.20716787 0.71444585 -0.94409798 -2319.0959 0 81100 -2319.0959 -2319.0959 -0.33714835 -0.37625204 -0.45278625 -0.18240677 -2319.0959 0 81189 -2319.0959 -2319.0959 0.13908617 0.28177901 -0.034093289 0.16957278 -2319.0959 0 Loop time of 1.7206 on 1 procs for 814 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 = -2319.07845342 -2319.09592346 -2319.09592346 Force two-norm initial, final = 8.45156 0.00037181 Force max component initial, final = 7.40675 0.000304272 Final line search alpha, max atom move = 1 0.000304272 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2872 | 1.2872 | 1.2872 | 0.0 | 74.81 Neigh | 0.20269 | 0.20269 | 0.20269 | 0.0 | 11.78 Comm | 0.06428 | 0.06428 | 0.06428 | 0.0 | 3.74 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.06 Other | | 0.1651 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 156 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 : 81189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81189 -2318.7582 -2318.7582 1705.6984 -1076.7587 1746.4208 4447.4331 -2318.7582 0 81200 -2318.764 -2318.764 -334.13384 -488.7452 -469.92363 -43.732699 -2318.764 0 81300 -2318.7654 -2318.7654 3.1646198 5.6991663 0.56400447 3.2306885 -2318.7654 0 81400 -2318.7654 -2318.7654 -1.4909924 -1.9060328 -2.9260699 0.35912547 -2318.7654 0 81500 -2318.7654 -2318.7654 0.025058879 -0.90350184 -0.75402847 1.7327069 -2318.7654 0 81600 -2318.7654 -2318.7654 0.19576422 0.093368024 -0.17715221 0.67107684 -2318.7654 0 81700 -2318.7654 -2318.7654 0.047669136 0.0057167666 0.051338248 0.085952393 -2318.7654 0 81800 -2318.7654 -2318.7654 0.010476967 0.001061289 0.010601712 0.019767899 -2318.7654 0 81900 -2318.7654 -2318.7654 0.0001408158 0.00070899875 -0.00027400013 -1.2551208e-05 -2318.7654 0 81982 -2318.7654 -2318.7654 0.00067819493 0.0015597189 0.0021087615 -0.0016338957 -2318.7654 0 Loop time of 1.65479 on 1 procs for 793 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 = -2318.75821798 -2318.76543396 -2318.76543396 Force two-norm initial, final = 5.47688 3.3547e-06 Force max component initial, final = 4.80221 2.27718e-06 Final line search alpha, max atom move = 1 2.27718e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2291 | 1.2291 | 1.2291 | 0.0 | 74.27 Neigh | 0.19233 | 0.19233 | 0.19233 | 0.0 | 11.62 Comm | 0.064321 | 0.064321 | 0.064321 | 0.0 | 3.89 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.07 Other | | 0.1678 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 152 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81982 -2318.6371 -2318.6371 592.31193 -477.94252 594.48613 1660.3922 -2318.6371 0 82000 -2318.6381 -2318.6381 -88.80738 -120.02135 -181.61098 35.210194 -2318.6381 0 82100 -2318.6382 -2318.6382 2.1438517 11.71415 1.9564868 -7.2390816 -2318.6382 0 82200 -2318.6382 -2318.6382 -3.0628268 -1.1107453 -3.863723 -4.2140121 -2318.6382 0 82300 -2318.6382 -2318.6382 -0.44960053 -1.7783492 0.7922603 -0.3627127 -2318.6382 0 82400 -2318.6382 -2318.6382 -0.26734394 -0.36036078 0.015628548 -0.4572996 -2318.6382 0 82500 -2318.6382 -2318.6382 0.17610284 0.23494064 0.11576033 0.17760754 -2318.6382 0 82600 -2318.6382 -2318.6382 -0.0012414325 0.0095267269 -0.0046813145 -0.0085697099 -2318.6382 0 82700 -2318.6382 -2318.6382 -2.4682032e-05 -0.0047048925 0.0019988426 0.0026320038 -2318.6382 0 82800 -2318.6382 -2318.6382 -1.9886314e-08 -6.2626162e-08 -2.544728e-06 2.5476952e-06 -2318.6382 0 82842 -2318.6382 -2318.6382 7.6305799e-09 1.9756238e-07 1.4231382e-07 -3.1698446e-07 -2318.6382 0 Loop time of 2.19387 on 1 procs for 860 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.63710743 -2318.63818012 -2318.63818012 Force two-norm initial, final = 2.04859 8.4795e-10 Force max component initial, final = 1.79303 3.42304e-10 Final line search alpha, max atom move = 1 3.42304e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7333 | 1.7333 | 1.7333 | 0.0 | 79.01 Neigh | 0.1313 | 0.1313 | 0.1313 | 0.0 | 5.98 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 5.14 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.05 Other | | 0.2151 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 514.793 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82842 -2318.717 -2318.717 -398.83037 172.37865 -366.9283 -1001.9415 -2318.717 0 82900 -2318.7174 -2318.7174 -0.16820161 -17.380451 26.005547 -9.1297008 -2318.7174 0 83000 -2318.7174 -2318.7174 0.2712462 1.0805117 -1.907314 1.6405409 -2318.7174 0 83100 -2318.7174 -2318.7174 1.7172611 3.5679597 1.7829419 -0.19911826 -2318.7174 0 83200 -2318.7174 -2318.7174 0.052539276 0.060536079 0.050903733 0.046178015 -2318.7174 0 83300 -2318.7174 -2318.7174 -0.031071486 -0.025019551 -0.035506155 -0.032688752 -2318.7174 0 83400 -2318.7174 -2318.7174 0.0030222464 0.0036549467 0.004292425 0.0011193676 -2318.7174 0 83500 -2318.7174 -2318.7174 -0.00069641431 -0.00067131649 -0.0012151565 -0.00020276992 -2318.7174 0 83504 -2318.7174 -2318.7174 0.00024101056 -0.00026337538 0.00027071243 0.00071569462 -2318.7174 0 Loop time of 1.30387 on 1 procs for 662 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.71704066 -2318.71740966 -2318.71740966 Force two-norm initial, final = 1.20888 8.85196e-07 Force max component initial, final = 1.08202 7.72898e-07 Final line search alpha, max atom move = 1 7.72898e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0096 | 1.0096 | 1.0096 | 0.0 | 77.43 Neigh | 0.12873 | 0.12873 | 0.12873 | 0.0 | 9.87 Comm | 0.047243 | 0.047243 | 0.047243 | 0.0 | 3.62 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.06 Other | | 0.1173 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83504 -2318.9962 -2318.9962 -1354.0169 861.37366 -1308.931 -3614.4935 -2318.9962 0 83600 -2319.0011 -2319.0011 -10.852469 -5.6590889 -12.915538 -13.982781 -2319.0011 0 83700 -2319.0011 -2319.0011 -2.6394304 -3.8302949 -2.71032 -1.3776764 -2319.0011 0 83800 -2319.0012 -2319.0012 -7.9599453 -5.6963186 -9.0874991 -9.0960182 -2319.0012 0 83821 -2319.0012 -2319.0012 -0.69605719 -0.16599017 -0.46244934 -1.4597321 -2319.0012 0 Loop time of 0.680465 on 1 procs for 317 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.99620781 -2319.00115048 -2319.00115048 Force two-norm initial, final = 4.40642 0.00182082 Force max component initial, final = 3.90329 0.00157638 Final line search alpha, max atom move = 1 0.00157638 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43068 | 0.43068 | 0.43068 | 0.0 | 63.29 Neigh | 0.1685 | 0.1685 | 0.1685 | 0.0 | 24.76 Comm | 0.027957 | 0.027957 | 0.027957 | 0.0 | 4.11 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.06 Other | | 0.05281 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83821 -2319.4659 -2319.4659 -2199.2805 1582.7573 -2232.2918 -5948.307 -2319.4659 0 83900 -2319.4795 -2319.4795 -142.16781 7.1737821 -222.80382 -210.87338 -2319.4795 0 84000 -2319.4797 -2319.4797 8.0874622 26.743332 -24.229873 21.748928 -2319.4797 0 84100 -2319.4797 -2319.4797 -3.2986882 -4.1107673 -5.0079266 -0.7773707 -2319.4797 0 84200 -2319.4797 -2319.4797 -0.59941888 -2.1804849 0.49692944 -0.11470118 -2319.4797 0 84300 -2319.4797 -2319.4797 0.28868462 -3.2483641 0.5675007 3.5469173 -2319.4797 0 84400 -2319.4797 -2319.4797 0.25536901 0.34215147 0.33308623 0.090869335 -2319.4797 0 84500 -2319.4797 -2319.4797 -0.0074352992 0.006458699 -0.090492795 0.061728199 -2319.4797 0 84600 -2319.4797 -2319.4797 -5.7400652e-05 -9.6106653e-05 -0.00014178223 6.5686928e-05 -2319.4797 0 84659 -2319.4797 -2319.4797 4.5707313e-07 -5.7066037e-07 4.1123125e-07 1.5306485e-06 -2319.4797 0 Loop time of 1.72408 on 1 procs for 838 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 = -2319.46587175 -2319.47974651 -2319.47974651 Force two-norm initial, final = 7.32497 4.39491e-09 Force max component initial, final = 6.423 1.65284e-09 Final line search alpha, max atom move = 1 1.65284e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2032 | 1.2032 | 1.2032 | 0.0 | 69.79 Neigh | 0.29968 | 0.29968 | 0.29968 | 0.0 | 17.38 Comm | 0.065876 | 0.065876 | 0.065876 | 0.0 | 3.82 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.06 Other | | 0.1541 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 238 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84659 -2320.1048 -2320.1048 -2944.2661 2166.6583 -3108.2717 -7891.1848 -2320.1048 0 84700 -2320.1291 -2320.1291 121.6794 6.5560041 401.60851 -43.126304 -2320.1291 0 84800 -2320.1299 -2320.1299 145.17342 131.61865 175.89613 128.00549 -2320.1299 0 84900 -2320.13 -2320.13 11.775904 6.0627126 5.2372922 24.027706 -2320.13 0 85000 -2320.13 -2320.13 0.78362796 1.2356832 -0.60873044 1.7239311 -2320.13 0 85100 -2320.13 -2320.13 0.21418314 0.47453436 -0.12875107 0.29676613 -2320.13 0 85200 -2320.13 -2320.13 0.007845768 -0.0039728561 0.015590648 0.011919512 -2320.13 0 85300 -2320.13 -2320.13 0.0012372914 0.0028189232 0.00050217703 0.00039077382 -2320.13 0 85400 -2320.13 -2320.13 -4.20167e-07 -5.1250372e-06 -2.1619264e-05 2.54838e-05 -2320.13 0 85471 -2320.13 -2320.13 -3.4334453e-07 2.4149729e-07 -4.9178021e-07 -7.7975068e-07 -2320.13 0 Loop time of 1.63961 on 1 procs for 812 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 = -2320.10479497 -2320.13002116 -2320.13002116 Force two-norm initial, final = 9.79534 1.04423e-09 Force max component initial, final = 8.51971 8.41886e-10 Final line search alpha, max atom move = 1 8.41886e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2043 | 1.2043 | 1.2043 | 0.0 | 73.45 Neigh | 0.23034 | 0.23034 | 0.23034 | 0.0 | 14.05 Comm | 0.060294 | 0.060294 | 0.060294 | 0.0 | 3.68 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.06 Other | | 0.1434 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 190 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85471 -2320.8697 -2320.8697 -3464.5352 2866.198 -3979.185 -9280.6187 -2320.8697 0 85500 -2320.9028 -2320.9028 25.997186 661.28242 -417.43192 -165.85894 -2320.9028 0 85600 -2320.9051 -2320.9051 56.36379 140.40141 14.533582 14.156375 -2320.9051 0 85700 -2320.9053 -2320.9053 -5.4156451 5.8721965 -13.066415 -9.0527171 -2320.9053 0 85800 -2320.9053 -2320.9053 -0.86428678 -4.4814651 3.0853207 -1.196716 -2320.9053 0 85900 -2320.9053 -2320.9053 0.67951491 -0.11587112 1.5460894 0.60832648 -2320.9053 0 86000 -2320.9053 -2320.9053 -0.053262606 -0.10682617 -0.15290954 0.099947885 -2320.9053 0 86024 -2320.9053 -2320.9053 -0.018057317 -0.11354071 0.14372649 -0.084357735 -2320.9053 0 Loop time of 1.23813 on 1 procs for 553 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 = -2320.86965377 -2320.90531397 -2320.90531397 Force two-norm initial, final = 11.7332 0.000218496 Force max component initial, final = 10.0179 0.000155121 Final line search alpha, max atom move = 1 0.000155121 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80175 | 0.80175 | 0.80175 | 0.0 | 64.75 Neigh | 0.28691 | 0.28691 | 0.28691 | 0.0 | 23.17 Comm | 0.049575 | 0.049575 | 0.049575 | 0.0 | 4.00 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.06 Other | | 0.099 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 246 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86024 -2321.6863 -2321.6863 -3783.6925 3500.7302 -4795.6751 -10056.133 -2321.6863 0 86100 -2321.7263 -2321.7263 61.740324 138.20985 -30.440069 77.45119 -2321.7263 0 86200 -2321.7269 -2321.7269 -2.0373789 -12.666666 -33.908305 40.462834 -2321.7269 0 86300 -2321.7269 -2321.7269 -4.5338166 26.428076 -15.064382 -24.965144 -2321.7269 0 86400 -2321.7269 -2321.7269 -4.0769778 -3.2087543 -2.9881323 -6.0340468 -2321.7269 0 86500 -2321.7269 -2321.7269 -0.44771259 4.7063661 0.20001935 -6.2495232 -2321.7269 0 86600 -2321.7269 -2321.7269 -0.33430959 -0.12613886 0.011597427 -0.88838734 -2321.7269 0 86700 -2321.7269 -2321.7269 -0.01980923 -0.0091938871 -0.029861078 -0.020372724 -2321.7269 0 86800 -2321.7269 -2321.7269 -1.0855874e-06 0.00010750553 0.00013857922 -0.00024934151 -2321.7269 0 86877 -2321.7269 -2321.7269 1.2158719e-06 -3.8187211e-06 6.4157189e-06 1.0506178e-06 -2321.7269 0 Loop time of 1.73182 on 1 procs for 853 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 = -2321.68630908 -2321.72694166 -2321.72694166 Force two-norm initial, final = 13.008 8.15697e-09 Force max component initial, final = 10.8526 6.92297e-09 Final line search alpha, max atom move = 1 6.92297e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2562 | 1.2562 | 1.2562 | 0.0 | 72.54 Neigh | 0.24277 | 0.24277 | 0.24277 | 0.0 | 14.02 Comm | 0.063773 | 0.063773 | 0.063773 | 0.0 | 3.68 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.06 Other | | 0.1677 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 204 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86877 -2322.4306 -2322.4306 -3252.1589 4373.027 -5444.6304 -8684.8734 -2322.4306 0 86900 -2322.4592 -2322.4592 -2204.5857 -3215.7181 -865.24017 -2532.7989 -2322.4592 0 87000 -2322.4631 -2322.4631 -23.118361 -32.660227 2.9316309 -39.626488 -2322.4631 0 87100 -2322.4632 -2322.4632 38.450227 44.471422 -7.6426014 78.521859 -2322.4632 0 87200 -2322.4632 -2322.4632 2.0633686 2.1039829 0.92453571 3.1615871 -2322.4632 0 87300 -2322.4632 -2322.4632 0.029753646 -0.061543261 -0.035241684 0.18604588 -2322.4632 0 87400 -2322.4632 -2322.4632 -0.058521145 0.015974237 -0.14665191 -0.044885761 -2322.4632 0 87500 -2322.4632 -2322.4632 -0.1782637 -0.089381043 -0.10526949 -0.34014057 -2322.4632 0 87600 -2322.4632 -2322.4632 -0.020905161 -0.027045779 -0.018559691 -0.017110013 -2322.4632 0 87700 -2322.4632 -2322.4632 -0.0002003571 -0.00021867392 -0.00030803609 -7.436128e-05 -2322.4632 0 87793 -2322.4632 -2322.4632 -2.0664806e-07 -1.086223e-07 -5.6701574e-08 -4.546203e-07 -2322.4632 0 Loop time of 1.87334 on 1 procs for 916 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 = -2322.43060381 -2322.46320781 -2322.46320781 Force two-norm initial, final = 12.3669 8.60665e-10 Force max component initial, final = 9.37051 4.90539e-10 Final line search alpha, max atom move = 1 4.90539e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4222 | 1.4222 | 1.4222 | 0.0 | 75.92 Neigh | 0.21038 | 0.21038 | 0.21038 | 0.0 | 11.23 Comm | 0.072594 | 0.072594 | 0.072594 | 0.0 | 3.88 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.06 Other | | 0.1668 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 173 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87793 -2322.9135 -2322.9135 -2046.887 5199.5257 -5806.2971 -5533.8895 -2322.9135 0 87800 -2322.9237 -2322.9237 35.940727 -40.372995 -538.55823 686.75341 -2322.9237 0 87900 -2322.9277 -2322.9277 -63.576896 -153.31024 -8.9429226 -28.477528 -2322.9277 0 88000 -2322.9277 -2322.9277 -2.4750399 -3.5315449 -2.7606878 -1.1328869 -2322.9277 0 88100 -2322.9277 -2322.9277 -1.2877881 0.094746511 -1.5853031 -2.3728076 -2322.9277 0 88200 -2322.9277 -2322.9277 -0.1846363 0.74444228 -1.4073243 0.10897309 -2322.9277 0 88300 -2322.9277 -2322.9277 0.041860736 0.24540663 0.011526031 -0.13135046 -2322.9277 0 88387 -2322.9277 -2322.9277 -0.013852858 -0.019179792 -0.049149054 0.026770273 -2322.9277 0 Loop time of 1.25435 on 1 procs for 594 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 = -2322.91350178 -2322.92771468 -2322.92771468 Force two-norm initial, final = 10.477 6.40187e-05 Force max component initial, final = 6.26343 5.30239e-05 Final line search alpha, max atom move = 1 5.30239e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87256 | 0.87256 | 0.87256 | 0.0 | 69.56 Neigh | 0.22369 | 0.22369 | 0.22369 | 0.0 | 17.83 Comm | 0.048968 | 0.048968 | 0.048968 | 0.0 | 3.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.06 Other | | 0.1082 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 194 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88387 -2322.9115 -2322.9115 85.537313 5836.9699 -5739.4599 159.10187 -2322.9115 0 88400 -2322.9132 -2322.9132 -24.143956 -7.1778165 -37.002158 -28.251894 -2322.9132 0 88500 -2322.9132 -2322.9132 0.13637352 -0.91491903 0.018389176 1.3056504 -2322.9132 0 88600 -2322.9132 -2322.9132 -0.016971464 -0.025436342 -0.01939814 -0.0060799093 -2322.9132 0 88654 -2322.9132 -2322.9132 0.00013663004 0.00070944691 -0.00091387 0.00061431321 -2322.9132 0 Loop time of 0.48199 on 1 procs for 267 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.91152238 -2322.91315484 -2322.91315484 Force two-norm initial, final = 8.8313 6.60748e-06 Force max component initial, final = 6.29575 1.3061e-06 Final line search alpha, max atom move = 1 1.3061e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38248 | 0.38248 | 0.38248 | 0.0 | 79.35 Neigh | 0.033479 | 0.033479 | 0.033479 | 0.0 | 6.95 Comm | 0.017406 | 0.017406 | 0.017406 | 0.0 | 3.61 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.07 Other | | 0.0482 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 88654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88654 -2322.2505 -2322.2505 3025.3244 6110.0537 -5127.5142 8093.4337 -2322.2505 0 88700 -2322.2759 -2322.2759 -1280.7085 -1357.2437 -1077.2805 -1407.6012 -2322.2759 0 88800 -2322.2769 -2322.2769 11.59897 -10.137861 5.8283669 39.106405 -2322.2769 0 88900 -2322.2769 -2322.2769 -12.068817 -10.962623 -8.6389811 -16.604847 -2322.2769 0 89000 -2322.2769 -2322.2769 -0.041913888 -2.1958513 3.6208732 -1.5507636 -2322.2769 0 89100 -2322.2769 -2322.2769 -0.88488313 -0.36407485 -1.0779855 -1.212589 -2322.2769 0 89200 -2322.2769 -2322.2769 -0.047757049 0.034666152 -0.05212531 -0.12581199 -2322.2769 0 89300 -2322.2769 -2322.2769 0.00055139584 -0.00080107107 0.0014913349 0.00096392369 -2322.2769 0 89400 -2322.2769 -2322.2769 -2.8005982e-05 -3.0656048e-05 -2.3125548e-05 -3.023635e-05 -2322.2769 0 89452 -2322.2769 -2322.2769 1.1843652e-08 -6.7594605e-07 7.5467301e-07 -4.3195996e-08 -2322.2769 0 Loop time of 1.47228 on 1 procs for 798 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 = -2322.25047668 -2322.27692444 -2322.27692444 Force two-norm initial, final = 12.5557 1.10418e-09 Force max component initial, final = 8.7296 8.14331e-10 Final line search alpha, max atom move = 1 8.14331e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0957 | 1.0957 | 1.0957 | 0.0 | 74.42 Neigh | 0.19048 | 0.19048 | 0.19048 | 0.0 | 12.94 Comm | 0.054856 | 0.054856 | 0.054856 | 0.0 | 3.73 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.06 Other | | 0.1302 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 177 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89452 -2320.9268 -2320.9268 6113.9015 5682.1881 -4114.6862 16774.203 -2320.9268 0 89500 -2321.0243 -2321.0243 184.45294 -1135.3041 -750.77384 2439.4368 -2321.0243 0 89600 -2321.029 -2321.029 -41.112418 -36.623181 -48.428015 -38.286059 -2321.029 0 89700 -2321.029 -2321.029 -7.4317231 4.7299273 -10.160794 -16.864302 -2321.029 0 89800 -2321.029 -2321.029 -2.7809865 -3.4775644 -7.8384135 2.9730185 -2321.029 0 89900 -2321.029 -2321.029 -3.3511796 -11.649494 2.6441203 -1.0481654 -2321.029 0 90000 -2321.029 -2321.029 0.11213029 -0.23894881 0.19914362 0.37619606 -2321.029 0 90098 -2321.029 -2321.029 -0.0030015987 -0.03010481 -5.0592996e-05 0.021150607 -2321.029 0 Loop time of 1.29408 on 1 procs for 646 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 = -2320.92675711 -2321.02904786 -2321.02904786 Force two-norm initial, final = 20.4024 4.05559e-05 Force max component initial, final = 18.0958 3.24854e-05 Final line search alpha, max atom move = 1 3.24854e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87127 | 0.87127 | 0.87127 | 0.0 | 67.33 Neigh | 0.26668 | 0.26668 | 0.26668 | 0.0 | 20.61 Comm | 0.050861 | 0.050861 | 0.050861 | 0.0 | 3.93 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.06 Other | | 0.1043 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 236 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90098 -2319.1373 -2319.1373 8597.9277 4645.8147 -2933.9842 24081.953 -2319.1373 0 90100 -2319.1509 -2319.1509 593.61145 2219.7618 3993.5751 -4432.5025 -2319.1509 0 90200 -2319.3335 -2319.3335 -33.041421 185.42506 -13.525992 -271.02333 -2319.3335 0 90300 -2319.3344 -2319.3344 -5.1635101 30.205234 -3.5173857 -42.178378 -2319.3344 0 90400 -2319.3344 -2319.3344 22.745919 21.940516 48.477043 -2.1798015 -2319.3344 0 90500 -2319.3344 -2319.3344 3.2499165 3.9558122 2.5836104 3.2103268 -2319.3344 0 90600 -2319.3344 -2319.3344 -0.70002511 -0.96040086 -1.2694364 0.12976199 -2319.3344 0 90700 -2319.3344 -2319.3344 0.30143889 0.84131354 -0.34570948 0.40871261 -2319.3344 0 90800 -2319.3344 -2319.3344 0.35661333 0.34710049 0.42450742 0.29823208 -2319.3344 0 90900 -2319.3344 -2319.3344 -0.0036579134 -0.0050174108 -0.019711604 0.013755275 -2319.3344 0 90974 -2319.3344 -2319.3344 -0.0014171317 -0.0079681204 0.0076500006 -0.0039332753 -2319.3344 0 Loop time of 1.58389 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.13734953 -2319.33442063 -2319.33442063 Force two-norm initial, final = 27.8229 1.74424e-05 Force max component initial, final = 25.9882 8.60333e-06 Final line search alpha, max atom move = 1 8.60333e-06 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1017 | 1.1017 | 1.1017 | 0.0 | 69.56 Neigh | 0.29111 | 0.29111 | 0.29111 | 0.0 | 18.38 Comm | 0.062432 | 0.062432 | 0.062432 | 0.0 | 3.94 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.06 Other | | 0.1274 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 274 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90974 -2317.1534 -2317.1534 10076.814 3258.2302 -1801.0809 28773.294 -2317.1534 0 91000 -2317.3916 -2317.3916 -576.73609 -3124.2804 1565.1422 -171.07003 -2317.3916 0 91100 -2317.4178 -2317.4178 -42.738546 -49.918173 -46.1269 -32.170566 -2317.4178 0 91200 -2317.418 -2317.418 7.702796 27.512431 -14.855111 10.451069 -2317.418 0 91300 -2317.418 -2317.418 3.2791009 -7.3126179 13.407891 3.7420294 -2317.418 0 91400 -2317.418 -2317.418 0.2583998 0.27049764 0.28344108 0.22126068 -2317.418 0 91500 -2317.418 -2317.418 -0.50809675 -1.4113696 -0.47201583 0.35909522 -2317.418 0 91600 -2317.418 -2317.418 -0.25871372 -0.30720127 -0.2390475 -0.22989239 -2317.418 0 91700 -2317.418 -2317.418 0.0032412925 -0.0004780661 0.017637173 -0.00743523 -2317.418 0 91800 -2317.418 -2317.418 3.4519412e-05 3.9148864e-05 2.6866292e-05 3.7543081e-05 -2317.418 0 91857 -2317.418 -2317.418 1.1600704e-06 2.0150572e-06 2.1077001e-06 -6.4254593e-07 -2317.418 0 Loop time of 1.60361 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.15341987 -2317.41803487 -2317.41803487 Force two-norm initial, final = 32.6858 3.30306e-09 Force max component initial, final = 31.0661 2.27702e-09 Final line search alpha, max atom move = 1 2.27702e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1358 | 1.1358 | 1.1358 | 0.0 | 70.83 Neigh | 0.26993 | 0.26993 | 0.26993 | 0.0 | 16.83 Comm | 0.062222 | 0.062222 | 0.062222 | 0.0 | 3.88 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.06 Other | | 0.1345 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 250 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91857 -2315.1897 -2315.1897 10369.792 1936.6332 -1095.1281 30267.871 -2315.1897 0 91900 -2315.4595 -2315.4595 -2565.3655 -3033.359 -151.86125 -4510.8763 -2315.4595 0 92000 -2315.4738 -2315.4738 -356.97869 -451.78672 -54.586132 -564.56323 -2315.4738 0 92100 -2315.4739 -2315.4739 2.4026973 -20.540688 22.650176 5.0986046 -2315.4739 0 92200 -2315.4739 -2315.4739 -3.7827776 -1.852395 1.7562942 -11.252232 -2315.4739 0 92300 -2315.4739 -2315.4739 -0.045329031 -0.092342907 0.22372381 -0.26736799 -2315.4739 0 92400 -2315.4739 -2315.4739 -0.20298933 -0.039757378 -0.25486434 -0.31434628 -2315.4739 0 92500 -2315.4739 -2315.4739 -0.098179546 -0.10511603 -0.041276599 -0.14814601 -2315.4739 0 92600 -2315.4739 -2315.4739 -0.0021301412 -0.069177972 0.12247816 -0.059690611 -2315.4739 0 92649 -2315.4739 -2315.4739 0.013293131 0.0091658639 0.026730482 0.0039830468 -2315.4739 0 Loop time of 1.4436 on 1 procs for 792 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 = -2315.18969763 -2315.47391936 -2315.47391936 Force two-norm initial, final = 34.1874 3.09049e-05 Force max component initial, final = 32.699 2.88948e-05 Final line search alpha, max atom move = 1 2.88948e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0069 | 1.0069 | 1.0069 | 0.0 | 69.75 Neigh | 0.26154 | 0.26154 | 0.26154 | 0.0 | 18.12 Comm | 0.055919 | 0.055919 | 0.055919 | 0.0 | 3.87 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.06 Other | | 0.1182 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 234 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92649 -2313.3658 -2313.3658 9801.4659 544.98786 -587.03769 29446.448 -2313.3658 0 92700 -2313.6213 -2313.6213 81.477843 -69.457058 113.841 200.04959 -2313.6213 0 92800 -2313.6303 -2313.6303 -287.1894 -565.97736 -362.77647 67.185646 -2313.6303 0 92900 -2313.6308 -2313.6308 -23.401507 8.4190663 -11.955713 -66.667873 -2313.6308 0 93000 -2313.6309 -2313.6309 34.290101 54.548324 14.521566 33.800414 -2313.6309 0 93100 -2313.6309 -2313.6309 0.37080448 -0.081874789 -0.47881923 1.6731074 -2313.6309 0 93200 -2313.6309 -2313.6309 0.16286572 0.95464989 -0.30236227 -0.16369046 -2313.6309 0 93300 -2313.6309 -2313.6309 -0.014594758 -0.094558369 -0.079001537 0.12977563 -2313.6309 0 93378 -2313.6309 -2313.6309 -0.064802076 -0.089903599 -0.062960413 -0.041542216 -2313.6309 0 Loop time of 1.29967 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.36576484 -2313.63089514 -2313.63089514 Force two-norm initial, final = 33.1751 0.000138798 Force max component initial, final = 31.8317 9.72581e-05 Final line search alpha, max atom move = 1 9.72581e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88843 | 0.88843 | 0.88843 | 0.0 | 68.36 Neigh | 0.25511 | 0.25511 | 0.25511 | 0.0 | 19.63 Comm | 0.052551 | 0.052551 | 0.052551 | 0.0 | 4.04 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.06 Other | | 0.1027 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 255 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93378 -2311.7307 -2311.7307 9070.143 -63.218642 -250.22049 27523.868 -2311.7307 0 93400 -2311.934 -2311.934 -458.15181 -484.54704 -25.684345 -864.22404 -2311.934 0 93500 -2311.9587 -2311.9587 -830.8312 -947.76071 -1240.2097 -304.5232 -2311.9587 0 93600 -2311.9589 -2311.9589 -28.047424 -44.48705 -1.7771239 -37.878099 -2311.9589 0 93700 -2311.959 -2311.959 18.762365 15.100679 24.746499 16.439917 -2311.959 0 93800 -2311.959 -2311.959 -0.0041331058 0.29994737 -0.56187808 0.2495314 -2311.959 0 93900 -2311.959 -2311.959 0.28674769 0.21585454 0.14552347 0.49886505 -2311.959 0 94000 -2311.959 -2311.959 0.11773263 0.056978873 0.18666742 0.1095516 -2311.959 0 94056 -2311.959 -2311.959 0.10146473 0.28356845 0.19382573 -0.17299999 -2311.959 0 Loop time of 1.18701 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 = -2311.73073109 -2311.95897627 -2311.95897627 Force two-norm initial, final = 30.9697 0.000447522 Force max component initial, final = 29.7719 0.000306943 Final line search alpha, max atom move = 1 0.000306943 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83318 | 0.83318 | 0.83318 | 0.0 | 70.19 Neigh | 0.20914 | 0.20914 | 0.20914 | 0.0 | 17.62 Comm | 0.046975 | 0.046975 | 0.046975 | 0.0 | 3.96 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.09686 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 213 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94056 -2310.3046 -2310.3046 8045.3602 -579.71213 -68.176943 24783.97 -2310.3046 0 94100 -2310.4801 -2310.4801 -16.038186 339.25597 -136.5389 -250.83163 -2310.4801 0 94200 -2310.4887 -2310.4887 43.812034 -120.58538 -30.31859 282.34007 -2310.4887 0 94300 -2310.4888 -2310.4888 6.3913394 28.832763 -21.799436 12.140691 -2310.4888 0 94400 -2310.4889 -2310.4889 -1.4918029 1.0253828 2.7988816 -8.2996732 -2310.4889 0 94500 -2310.4889 -2310.4889 0.6325116 1.2714093 0.54846554 0.077660004 -2310.4889 0 94600 -2310.4889 -2310.4889 -0.096298024 0.20816503 0.21186524 -0.70892434 -2310.4889 0 94700 -2310.4889 -2310.4889 -0.1305656 -0.15557486 -0.030816016 -0.20530592 -2310.4889 0 94800 -2310.4889 -2310.4889 -0.55621803 -0.51551904 -0.33625191 -0.81688315 -2310.4889 0 94900 -2310.4889 -2310.4889 0.0030235938 -0.022708221 -0.0014658161 0.033244819 -2310.4889 0 95000 -2310.4889 -2310.4889 0.0011788302 -0.0018646152 0.0017735066 0.0036275993 -2310.4889 0 95100 -2310.4889 -2310.4889 -1.2518371e-05 -2.2664287e-05 2.1201074e-05 -3.6091901e-05 -2310.4889 0 95200 -2310.4889 -2310.4889 3.7080947e-07 6.0831679e-08 4.4236099e-07 6.0923573e-07 -2310.4889 0 95300 -2310.4889 -2310.4889 -2.1635077e-08 -1.9781232e-09 3.8178067e-08 -1.0110518e-07 -2310.4889 0 95307 -2310.4889 -2310.4889 8.1595321e-09 2.6830105e-08 6.7327664e-08 -6.9679173e-08 -2310.4889 0 Loop time of 2.2249 on 1 procs for 1251 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 = -2310.30461952 -2310.48886494 -2310.48886494 Force two-norm initial, final = 27.869 1.25536e-10 Force max component initial, final = 26.8243 7.54143e-11 Final line search alpha, max atom move = 1 7.54143e-11 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6821 | 1.6821 | 1.6821 | 0.0 | 75.61 Neigh | 0.25528 | 0.25528 | 0.25528 | 0.0 | 11.47 Comm | 0.084077 | 0.084077 | 0.084077 | 0.0 | 3.78 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.06 Other | | 0.2017 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 256 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95307 -2309.0883 -2309.0883 6899.5169 -870.29737 14.501612 21554.346 -2309.0883 0 95400 -2309.2272 -2309.2272 -174.87877 -255.78693 -159.45914 -109.39024 -2309.2272 0 95500 -2309.2283 -2309.2283 4.8864828 10.284012 9.3508831 -4.975447 -2309.2283 0 95600 -2309.2283 -2309.2283 -5.0843348 -9.3283738 -1.7027334 -4.2218972 -2309.2283 0 95700 -2309.2283 -2309.2283 0.36757511 0.34288168 0.69082318 0.069020472 -2309.2283 0 95800 -2309.2283 -2309.2283 -0.14343493 -0.31475005 -0.23128663 0.11573189 -2309.2283 0 95900 -2309.2283 -2309.2283 -0.039322037 -0.028942308 -0.11939484 0.030371038 -2309.2283 0 96000 -2309.2283 -2309.2283 -0.045261229 -0.11755617 -0.021679618 0.003452099 -2309.2283 0 96100 -2309.2283 -2309.2283 0.00024014754 -0.00021041324 0.00028732691 0.00064352895 -2309.2283 0 96193 -2309.2283 -2309.2283 4.1739056e-07 2.8170755e-07 3.8600353e-07 5.844606e-07 -2309.2283 0 Loop time of 1.53303 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.08828467 -2309.228327 -2309.228327 Force two-norm initial, final = 24.2405 1.27013e-09 Force max component initial, final = 23.3419 6.32928e-10 Final line search alpha, max atom move = 1 6.32928e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.144 | 1.144 | 1.144 | 0.0 | 74.62 Neigh | 0.1931 | 0.1931 | 0.1931 | 0.0 | 12.60 Comm | 0.058473 | 0.058473 | 0.058473 | 0.0 | 3.81 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.06 Other | | 0.1363 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 Neighbor list builds = 176 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96193 -2308.0697 -2308.0697 5718.494 -1068.2026 27.769229 18195.915 -2308.0697 0 96200 -2308.1362 -2308.1362 1514.521 1150.8065 872.80116 2519.9554 -2308.1362 0 96300 -2308.1699 -2308.1699 -593.95425 -429.94531 -573.66729 -778.25014 -2308.1699 0 96400 -2308.1708 -2308.1708 -14.127513 -17.673311 -8.7435308 -15.965698 -2308.1708 0 96500 -2308.1708 -2308.1708 -39.478585 -133.74903 -5.50006 20.813338 -2308.1708 0 96600 -2308.1708 -2308.1708 9.5934034 18.141556 4.6097201 6.0289341 -2308.1708 0 96700 -2308.1708 -2308.1708 0.10301306 -0.15534408 0.62597065 -0.16158738 -2308.1708 0 96800 -2308.1708 -2308.1708 0.018759679 -0.085789542 -0.04875744 0.19082602 -2308.1708 0 96814 -2308.1708 -2308.1708 -0.046973005 -0.27802779 0.014246881 0.12286189 -2308.1708 0 Loop time of 1.3738 on 1 procs for 621 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 = -2308.06966588 -2308.17078935 -2308.17078935 Force two-norm initial, final = 20.4775 0.000376053 Force max component initial, final = 19.7147 0.000301378 Final line search alpha, max atom move = 1 0.000301378 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90167 | 0.90167 | 0.90167 | 0.0 | 65.63 Neigh | 0.31308 | 0.31308 | 0.31308 | 0.0 | 22.79 Comm | 0.05251 | 0.05251 | 0.05251 | 0.0 | 3.82 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.06 Other | | 0.1056 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 246 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96814 -2307.2379 -2307.2379 4635.7839 -1098.0058 71.226027 14934.131 -2307.2379 0 96900 -2307.3061 -2307.3061 -87.85241 -174.15997 -35.7747 -53.622556 -2307.3061 0 97000 -2307.3068 -2307.3068 -2.1379577 -36.544616 23.547994 6.582749 -2307.3068 0 97100 -2307.3069 -2307.3069 -34.708902 -28.975436 -26.031682 -49.119589 -2307.3069 0 97200 -2307.3069 -2307.3069 5.4587007 -6.1504772 20.381336 2.1452437 -2307.3069 0 97300 -2307.3069 -2307.3069 13.048495 31.06854 13.435465 -5.3585197 -2307.3069 0 97400 -2307.3069 -2307.3069 1.4750846 1.2686902 0.26196273 2.8946008 -2307.3069 0 97500 -2307.3069 -2307.3069 0.28394161 -0.19382033 0.5138613 0.53178386 -2307.3069 0 97600 -2307.3069 -2307.3069 0.15797944 0.16612608 0.21625637 0.091555879 -2307.3069 0 97700 -2307.3069 -2307.3069 0.00538461 -0.00019912463 0.0038369668 0.012515988 -2307.3069 0 97800 -2307.3069 -2307.3069 0.0052192356 0.010094295 1.3606959e-05 0.005549805 -2307.3069 0 97900 -2307.3069 -2307.3069 2.398221e-06 -0.0001168163 0.0002080116 -8.4000632e-05 -2307.3069 0 97915 -2307.3069 -2307.3069 -9.7178646e-05 -0.0001020917 -0.00011830269 -7.1141549e-05 -2307.3069 0 Loop time of 2.01993 on 1 procs for 1101 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 = -2307.23787778 -2307.30686682 -2307.30686682 Force two-norm initial, final = 16.8183 3.9082e-07 Force max component initial, final = 16.1876 1.28274e-07 Final line search alpha, max atom move = 1 1.28274e-07 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.496 | 1.496 | 1.496 | 0.0 | 74.06 Neigh | 0.24737 | 0.24737 | 0.24737 | 0.0 | 12.25 Comm | 0.098401 | 0.098401 | 0.098401 | 0.0 | 4.87 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.06 Other | | 0.1766 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 242 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97915 -2306.5829 -2306.5829 3643.5105 -954.13227 94.043963 11790.62 -2306.5829 0 98000 -2306.6254 -2306.6254 -199.3774 -155.53513 -96.149076 -346.44798 -2306.6254 0 98100 -2306.6265 -2306.6265 -30.541397 4.4731329 -49.369579 -46.727746 -2306.6265 0 98200 -2306.6265 -2306.6265 -1.3729008 8.4872421 -2.1373741 -10.46857 -2306.6265 0 98300 -2306.6265 -2306.6265 -2.4234287 -1.4237896 4.0317125 -9.8782089 -2306.6265 0 98400 -2306.6265 -2306.6265 0.80500293 0.4888605 1.4738124 0.45233591 -2306.6265 0 98500 -2306.6265 -2306.6265 0.40640045 0.67089192 -0.41074411 0.95905353 -2306.6265 0 98600 -2306.6265 -2306.6265 0.43110744 0.62949518 0.34024558 0.32358157 -2306.6265 0 98700 -2306.6265 -2306.6265 -0.16714359 0.25988684 -0.25848042 -0.50283719 -2306.6265 0 98800 -2306.6265 -2306.6265 0.28626952 0.43448594 0.15200117 0.27232144 -2306.6265 0 98900 -2306.6265 -2306.6265 0.041921299 0.020073972 0.1147381 -0.0090481743 -2306.6265 0 98955 -2306.6265 -2306.6265 -0.057381759 -0.044231352 -0.081617238 -0.046296685 -2306.6265 0 Loop time of 1.74295 on 1 procs for 1040 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 = -2306.58290637 -2306.62649693 -2306.62649693 Force two-norm initial, final = 13.2826 0.000151061 Force max component initial, final = 12.7849 8.85226e-05 Final line search alpha, max atom move = 1 8.85226e-05 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2833 | 1.2833 | 1.2833 | 0.0 | 73.63 Neigh | 0.24296 | 0.24296 | 0.24296 | 0.0 | 13.94 Comm | 0.065398 | 0.065398 | 0.065398 | 0.0 | 3.75 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.06 Other | | 0.15 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 208 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 : 98955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98955 -2306.0953 -2306.0953 2672.8438 -790.13039 101.02758 8707.6341 -2306.0953 0 99000 -2306.1183 -2306.1183 -95.007339 -504.99254 223.56232 -3.5917949 -2306.1183 0 99100 -2306.1197 -2306.1197 -71.37314 -47.592305 -186.04904 19.521922 -2306.1197 0 99200 -2306.1197 -2306.1197 -10.48008 -11.794487 -12.567236 -7.0785161 -2306.1197 0 99300 -2306.1197 -2306.1197 -1.1862714 -0.87914883 -1.817723 -0.86194236 -2306.1197 0 99400 -2306.1197 -2306.1197 -3.1158145 0.52175597 -1.9873749 -7.8818245 -2306.1197 0 99500 -2306.1197 -2306.1197 0.20102767 0.49471105 0.096809473 0.011562496 -2306.1197 0 99600 -2306.1197 -2306.1197 -0.38887839 -0.64234963 -0.27300688 -0.25127865 -2306.1197 0 99700 -2306.1197 -2306.1197 8.7583355e-05 0.00124843 0.00050984269 -0.0014955226 -2306.1197 0 99796 -2306.1197 -2306.1197 -0.00026116599 -0.00036055066 -0.00021631769 -0.00020662963 -2306.1197 0 Loop time of 1.45019 on 1 procs for 841 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.09525507 -2306.11969958 -2306.11969958 Force two-norm initial, final = 9.81983 5.11397e-07 Force max component initial, final = 9.44466 3.91162e-07 Final line search alpha, max atom move = 1 3.91162e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0306 | 1.0306 | 1.0306 | 0.0 | 71.06 Neigh | 0.24415 | 0.24415 | 0.24415 | 0.0 | 16.84 Comm | 0.056545 | 0.056545 | 0.056545 | 0.0 | 3.90 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.06 Other | | 0.1179 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 244 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99796 -2305.7685 -2305.7685 1715.8387 -559.19326 -58.351062 5765.0605 -2305.7685 0 99800 -2305.7716 -2305.7716 -5305.7712 -7783.33 -8038.6741 -95.309482 -2305.7716 0 99900 -2305.7794 -2305.7794 -53.097062 -24.914643 -58.244114 -76.132429 -2305.7794 0 100000 -2305.7794 -2305.7794 0.95543576 4.0790127 1.8148995 -3.0276049 -2305.7794 0 100100 -2305.7794 -2305.7794 1.252379 2.0245146 6.7127266 -4.9801043 -2305.7794 0 100200 -2305.7794 -2305.7794 0.54613888 -2.3048393 3.3816075 0.56164838 -2305.7794 0 100300 -2305.7794 -2305.7794 0.035770635 -0.055204428 0.29854794 -0.13603161 -2305.7794 0 100400 -2305.7794 -2305.7794 0.015738898 0.094325746 -0.25273572 0.20562667 -2305.7794 0 100500 -2305.7794 -2305.7794 -0.042355559 -0.037676425 -0.10929482 0.019904571 -2305.7794 0 100600 -2305.7794 -2305.7794 -0.00097381003 -0.0011861749 -0.0012496428 -0.00048561248 -2305.7794 0 100694 -2305.7794 -2305.7794 6.0464776e-06 -1.9393367e-06 -6.5568739e-06 2.6635643e-05 -2305.7794 0 Loop time of 1.52053 on 1 procs for 898 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 = -2305.76847908 -2305.77942569 -2305.77942569 Force two-norm initial, final = 6.50712 3.00395e-08 Force max component initial, final = 6.25441 2.88966e-08 Final line search alpha, max atom move = 1 2.88966e-08 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1622 | 1.1622 | 1.1622 | 0.0 | 76.43 Neigh | 0.1656 | 0.1656 | 0.1656 | 0.0 | 10.89 Comm | 0.056981 | 0.056981 | 0.056981 | 0.0 | 3.75 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.06 Other | | 0.1346 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 158 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100694 -2305.5981 -2305.5981 868.72257 -347.59682 -10.006886 2963.7714 -2305.5981 0 100700 -2305.6 -2305.6 -133.65214 -106.09434 78.024145 -372.88623 -2305.6 0 100800 -2305.601 -2305.601 52.716572 230.35558 9.8505146 -82.056378 -2305.601 0 100900 -2305.6011 -2305.6011 0.27861967 0.58870505 0.70282905 -0.4556751 -2305.6011 0 101000 -2305.6011 -2305.6011 0.20299369 -1.0423409 1.762158 -0.11083604 -2305.6011 0 101100 -2305.6011 -2305.6011 0.11194783 -0.021609155 0.4593799 -0.10192726 -2305.6011 0 101200 -2305.6011 -2305.6011 0.026361307 -0.051636643 0.037778566 0.092941997 -2305.6011 0 101250 -2305.6011 -2305.6011 0.01065688 -0.040352618 0.028458732 0.043864526 -2305.6011 0 Loop time of 0.956184 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 = -2305.59805942 -2305.60106019 -2305.60106019 Force two-norm initial, final = 3.35476 7.84443e-05 Force max component initial, final = 3.21581 4.75948e-05 Final line search alpha, max atom move = 1 4.75948e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71078 | 0.71078 | 0.71078 | 0.0 | 74.34 Neigh | 0.12382 | 0.12382 | 0.12382 | 0.0 | 12.95 Comm | 0.036697 | 0.036697 | 0.036697 | 0.0 | 3.84 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.07 Other | | 0.0841 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101250 -2305.5811 -2305.5811 175.50614 117.84521 8.9954131 399.67779 -2305.5811 0 101300 -2305.5811 -2305.5811 0.83615155 3.7210121 -10.200328 8.9877708 -2305.5811 0 101400 -2305.5811 -2305.5811 0.79377715 0.0095875046 1.8217003 0.55004361 -2305.5811 0 101500 -2305.5811 -2305.5811 0.50691528 1.548812 -0.11160621 0.083540011 -2305.5811 0 101600 -2305.5811 -2305.5811 0.77774344 0.66719941 1.0350245 0.63100641 -2305.5811 0 101700 -2305.5811 -2305.5811 -0.00029546281 -0.00058809497 0.00086732444 -0.0011656179 -2305.5811 0 101705 -2305.5811 -2305.5811 0.0020696736 0.027671488 -0.0030186709 -0.018443797 -2305.5811 0 Loop time of 0.809008 on 1 procs for 455 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 = -2305.58106923 -2305.58111737 -2305.58111737 Force two-norm initial, final = 0.46425 3.67433e-05 Force max component initial, final = 0.433699 3.00272e-05 Final line search alpha, max atom move = 1 3.00272e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65685 | 0.65685 | 0.65685 | 0.0 | 81.19 Neigh | 0.055534 | 0.055534 | 0.055534 | 0.0 | 6.86 Comm | 0.026183 | 0.026183 | 0.026183 | 0.0 | 3.24 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.06 Other | | 0.06982 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59465 ave 59465 max 59465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59465 Ave neighs/atom = 512.629 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 : 101705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101705 -2305.7157 -2305.7157 -647.8227 249.06909 13.649302 -2206.1865 -2305.7157 0 101800 -2305.7174 -2305.7174 10.97718 5.0727872 4.855589 23.003165 -2305.7174 0 101900 -2305.7174 -2305.7174 -30.323929 -13.175086 -3.6261936 -74.170507 -2305.7174 0 102000 -2305.7174 -2305.7174 0.27615049 -0.50155632 0.30122069 1.0287871 -2305.7174 0 102100 -2305.7174 -2305.7174 0.10658224 0.49186168 0.2037489 -0.37586386 -2305.7174 0 102200 -2305.7174 -2305.7174 0.038410809 -0.023362815 0.06275149 0.075843753 -2305.7174 0 102300 -2305.7174 -2305.7174 0.060239144 -0.052170928 0.14689362 0.085994744 -2305.7174 0 102400 -2305.7174 -2305.7174 0.013858035 0.017789038 0.026419564 -0.0026344968 -2305.7174 0 102500 -2305.7174 -2305.7174 -3.029263e-06 0.00023831249 0.0003001275 -0.00054752778 -2305.7174 0 102542 -2305.7174 -2305.7174 -3.2207948e-06 -2.4643704e-06 -2.005286e-06 -5.1927281e-06 -2305.7174 0 Loop time of 1.34237 on 1 procs for 837 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 = -2305.71567211 -2305.71742097 -2305.71742097 Force two-norm initial, final = 2.49633 9.9571e-09 Force max component initial, final = 2.39401 5.63481e-09 Final line search alpha, max atom move = 1 5.63481e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0231 | 1.0231 | 1.0231 | 0.0 | 76.22 Neigh | 0.14414 | 0.14414 | 0.14414 | 0.0 | 10.74 Comm | 0.051486 | 0.051486 | 0.051486 | 0.0 | 3.84 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.09 Other | | 0.1222 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59482 ave 59482 max 59482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59482 Ave neighs/atom = 512.776 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102542 -2306.0055 -2306.0055 -1494.6574 410.35529 -57.672814 -4836.6546 -2306.0055 0 102600 -2306.0134 -2306.0134 -504.07836 -667.05278 -818.80183 -26.380455 -2306.0134 0 102700 -2306.0137 -2306.0137 17.205364 2.2084738 26.399954 23.007664 -2306.0137 0 102800 -2306.0137 -2306.0137 -6.9960685 2.2340356 -15.736178 -7.4860633 -2306.0137 0 102900 -2306.0137 -2306.0137 0.30053669 -1.6435133 4.0930399 -1.5479165 -2306.0137 0 103000 -2306.0137 -2306.0137 0.49661836 1.7520012 -1.0988487 0.83670264 -2306.0137 0 103100 -2306.0137 -2306.0137 0.0026052252 -0.0019047631 0.0053730374 0.0043474011 -2306.0137 0 103135 -2306.0137 -2306.0137 -5.6385862e-05 -3.821496e-05 -0.00010532941 -2.5613212e-05 -2306.0137 0 Loop time of 1.05587 on 1 procs for 593 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 = -2306.00554049 -2306.01372332 -2306.01372332 Force two-norm initial, final = 5.44969 1.49186e-07 Force max component initial, final = 5.24812 1.14276e-07 Final line search alpha, max atom move = 1 1.14276e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71907 | 0.71907 | 0.71907 | 0.0 | 68.10 Neigh | 0.20864 | 0.20864 | 0.20864 | 0.0 | 19.76 Comm | 0.042801 | 0.042801 | 0.042801 | 0.0 | 4.05 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.06 Other | | 0.08463 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59467 ave 59467 max 59467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59467 Ave neighs/atom = 512.647 Neighbor list builds = 206 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103135 -2306.4557 -2306.4557 -2249.7601 608.4449 -33.500204 -7324.225 -2306.4557 0 103200 -2306.4742 -2306.4742 -162.17609 -49.673364 -10.723863 -426.13106 -2306.4742 0 103300 -2306.4749 -2306.4749 0.9054522 1.8644971 -4.2874227 5.1392823 -2306.4749 0 103400 -2306.4749 -2306.4749 -2.0667245 -2.5461516 0.64852677 -4.3025486 -2306.4749 0 103500 -2306.4749 -2306.4749 -2.5478172 -2.8953654 -2.5322578 -2.2158285 -2306.4749 0 103600 -2306.4749 -2306.4749 0.44758062 0.34812558 0.54697034 0.44764595 -2306.4749 0 103700 -2306.4749 -2306.4749 0.25198691 0.21780955 0.35944872 0.17870245 -2306.4749 0 103800 -2306.4749 -2306.4749 0.04512754 0.14195199 -0.0067010341 0.00013166049 -2306.4749 0 103900 -2306.4749 -2306.4749 0.0029208737 -0.024526121 0.020873711 0.012415031 -2306.4749 0 104000 -2306.4749 -2306.4749 0.00012377351 0.00011306114 0.00015132973 0.00010692965 -2306.4749 0 104100 -2306.4749 -2306.4749 5.5275828e-07 2.6767986e-07 2.9254067e-07 1.0980543e-06 -2306.4749 0 104200 -2306.4749 -2306.4749 3.1963305e-08 -2.5833901e-09 3.409735e-08 6.4375955e-08 -2306.4749 0 104208 -2306.4749 -2306.4749 -1.5230754e-07 -2.9387486e-07 -3.4893321e-07 1.8588546e-07 -2306.4749 0 Loop time of 1.69955 on 1 procs for 1073 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 = -2306.45568339 -2306.47491289 -2306.47491289 Force two-norm initial, final = 8.25398 5.36047e-10 Force max component initial, final = 7.94626 3.78499e-10 Final line search alpha, max atom move = 1 3.78499e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2919 | 1.2919 | 1.2919 | 0.0 | 76.01 Neigh | 0.19218 | 0.19218 | 0.19218 | 0.0 | 11.31 Comm | 0.064166 | 0.064166 | 0.064166 | 0.0 | 3.78 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.06 Other | | 0.15 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59443 ave 59443 max 59443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59443 Ave neighs/atom = 512.44 Neighbor list builds = 182 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104208 -2307.0722 -2307.0722 -3142.8664 713.82968 -211.08491 -9931.344 -2307.0722 0 104300 -2307.1071 -2307.1071 -62.831856 -71.485677 -13.048238 -103.96165 -2307.1071 0 104400 -2307.1077 -2307.1077 43.944227 50.281375 75.208087 6.3432187 -2307.1077 0 104500 -2307.1078 -2307.1078 4.3539125 3.4733766 4.8975077 4.6908532 -2307.1078 0 104600 -2307.1078 -2307.1078 -0.1796466 -1.9603485 2.1476372 -0.72622849 -2307.1078 0 104700 -2307.1078 -2307.1078 -6.0094656 -5.3926985 -3.3070953 -9.328603 -2307.1078 0 104800 -2307.1078 -2307.1078 0.10485531 0.18250285 -0.08570502 0.2177681 -2307.1078 0 104811 -2307.1078 -2307.1078 0.17994279 0.51206478 -0.1250557 0.15281928 -2307.1078 0 Loop time of 1.11504 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 = -2307.07222866 -2307.10776723 -2307.10776723 Force two-norm initial, final = 11.1783 0.0006174 Force max component initial, final = 10.7726 0.000555276 Final line search alpha, max atom move = 1 0.000555276 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75604 | 0.75604 | 0.75604 | 0.0 | 67.80 Neigh | 0.2221 | 0.2221 | 0.2221 | 0.0 | 19.92 Comm | 0.044971 | 0.044971 | 0.044971 | 0.0 | 4.03 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.06 Other | | 0.09115 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59395 ave 59395 max 59395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59395 Ave neighs/atom = 512.026 Neighbor list builds = 216 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104811 -2307.8648 -2307.8648 -3835.2558 887.03638 -43.386018 -12349.418 -2307.8648 0 104900 -2307.92 -2307.92 -155.56293 -774.18309 606.55144 -299.05715 -2307.92 0 105000 -2307.9211 -2307.9211 153.95432 290.40692 70.692659 100.76338 -2307.9211 0 105100 -2307.9212 -2307.9212 -4.7309577 -12.408867 -3.1724497 1.3884439 -2307.9212 0 105200 -2307.9212 -2307.9212 -0.83167771 -0.10664064 -0.88936496 -1.4990275 -2307.9212 0 105300 -2307.9212 -2307.9212 0.054641101 0.71619584 0.056738769 -0.6090113 -2307.9212 0 105400 -2307.9212 -2307.9212 -0.14264078 -0.17130823 -0.11074033 -0.14587377 -2307.9212 0 105500 -2307.9212 -2307.9212 -0.020217314 -0.026051492 0.017731491 -0.05233194 -2307.9212 0 105600 -2307.9212 -2307.9212 -0.0014503126 -0.0045101231 0.0020932973 -0.0019341119 -2307.9212 0 105700 -2307.9212 -2307.9212 -2.0632981e-07 7.0318518e-07 1.8459119e-07 -1.5067658e-06 -2307.9212 0 105800 -2307.9212 -2307.9212 -1.2341601e-07 -1.5208617e-07 -9.5009312e-08 -1.2315255e-07 -2307.9212 0 105900 -2307.9212 -2307.9212 1.039091e-09 -6.8395465e-08 4.8810726e-08 2.2702012e-08 -2307.9212 0 106000 -2307.9212 -2307.9212 -1.7918397e-08 8.4155259e-09 -5.4456053e-09 -5.6725112e-08 -2307.9212 0 106021 -2307.9212 -2307.9212 5.9324313e-08 8.3417834e-08 2.9630316e-08 6.492479e-08 -2307.9212 0 Loop time of 2.07595 on 1 procs for 1210 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 = -2307.86481658 -2307.92117814 -2307.92117814 Force two-norm initial, final = 13.9024 1.2226e-10 Force max component initial, final = 13.3918 9.04253e-11 Final line search alpha, max atom move = 1 9.04253e-11 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5686 | 1.5686 | 1.5686 | 0.0 | 75.56 Neigh | 0.2383 | 0.2383 | 0.2383 | 0.0 | 11.48 Comm | 0.07807 | 0.07807 | 0.07807 | 0.0 | 3.76 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.06 Other | | 0.1894 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59419 ave 59419 max 59419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59419 Ave neighs/atom = 512.233 Neighbor list builds = 230 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106021 -2308.8426 -2308.8426 -4654.413 871.73622 -34.581716 -14800.394 -2308.8426 0 106100 -2308.9236 -2308.9236 -892.81402 -1486.7742 -176.49586 -1015.172 -2308.9236 0 106200 -2308.9252 -2308.9252 -10.8283 5.6264363 -28.532741 -9.5785953 -2308.9252 0 106300 -2308.9252 -2308.9252 -1.394134 -16.436532 -14.409995 26.664125 -2308.9252 0 106400 -2308.9252 -2308.9252 5.3429982 3.8290818 6.5848964 5.6150164 -2308.9252 0 106461 -2308.9252 -2308.9252 -0.081467654 -0.0630854 -0.11432327 -0.066994291 -2308.9252 0 Loop time of 0.931339 on 1 procs for 440 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 = -2308.84259643 -2308.92523898 -2308.92523898 Force two-norm initial, final = 16.6506 0.000214704 Force max component initial, final = 16.0442 0.000123885 Final line search alpha, max atom move = 1 0.000123885 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56315 | 0.56315 | 0.56315 | 0.0 | 60.47 Neigh | 0.258 | 0.258 | 0.258 | 0.0 | 27.70 Comm | 0.038922 | 0.038922 | 0.038922 | 0.0 | 4.18 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.05 Other | | 0.07066 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 Neighbor list builds = 238 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106461 -2310.0164 -2310.0164 -5441.2623 829.11447 -11.585804 -17141.315 -2310.0164 0 106500 -2310.1208 -2310.1208 -281.23207 -1563.7972 0.68465337 719.41636 -2310.1208 0 106600 -2310.1299 -2310.1299 -11.876592 -15.971227 27.035448 -46.693997 -2310.1299 0 106700 -2310.13 -2310.13 -3.8378622 -1.3345177 -11.526878 1.3478088 -2310.13 0 106800 -2310.13 -2310.13 -6.3453491 -12.059524 -3.6226848 -3.3538386 -2310.13 0 106900 -2310.13 -2310.13 1.2184882 1.6586525 1.6999216 0.2968906 -2310.13 0 107000 -2310.13 -2310.13 -0.47910984 0.038011655 -0.72599209 -0.74934909 -2310.13 0 107100 -2310.13 -2310.13 0.025305077 0.0088804995 -0.080095917 0.14713065 -2310.13 0 107126 -2310.13 -2310.13 0.00050478774 0.0014444921 0.0028074292 -0.0027375581 -2310.13 0 Loop time of 1.21778 on 1 procs for 665 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 = -2310.01641279 -2310.13003125 -2310.13003125 Force two-norm initial, final = 19.281 7.94667e-06 Force max component initial, final = 18.5742 3.04083e-06 Final line search alpha, max atom move = 1 3.04083e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81211 | 0.81211 | 0.81211 | 0.0 | 66.69 Neigh | 0.26121 | 0.26121 | 0.26121 | 0.0 | 21.45 Comm | 0.048173 | 0.048173 | 0.048173 | 0.0 | 3.96 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.06 Other | | 0.09539 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59535 ave 59535 max 59535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59535 Ave neighs/atom = 513.233 Neighbor list builds = 250 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107126 -2311.393 -2311.393 -6263.9951 575.56011 21.83133 -19389.377 -2311.393 0 107200 -2311.5397 -2311.5397 -785.91956 -1437.9095 1106.549 -2026.3982 -2311.5397 0 107300 -2311.5418 -2311.5418 -96.154459 -69.56086 -72.902234 -146.00028 -2311.5418 0 107400 -2311.5421 -2311.5421 -1.3510928 1.0937311 0.74082547 -5.887835 -2311.5421 0 107500 -2311.5421 -2311.5421 5.3913169 12.313919 -7.1003962 10.960428 -2311.5421 0 107600 -2311.5421 -2311.5421 -0.20827779 -0.45657894 -0.032516914 -0.13573751 -2311.5421 0 107700 -2311.5421 -2311.5421 0.08481288 -0.064966483 0.43649185 -0.11708673 -2311.5421 0 107800 -2311.5421 -2311.5421 -0.21698223 -0.45671437 -0.054360658 -0.13987167 -2311.5421 0 107900 -2311.5421 -2311.5421 -0.011721634 -0.011158064 -0.0088234359 -0.0151834 -2311.5421 0 108000 -2311.5421 -2311.5421 -9.0775006e-05 4.5554554e-05 -0.00020400981 -0.00011386976 -2311.5421 0 108085 -2311.5421 -2311.5421 7.8987103e-07 2.1581943e-06 -2.2311416e-06 2.4425603e-06 -2311.5421 0 Loop time of 1.57804 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.39298633 -2311.54209931 -2311.54209931 Force two-norm initial, final = 21.8013 4.29629e-09 Force max component initial, final = 21.0002 2.64552e-09 Final line search alpha, max atom move = 1 2.64552e-09 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1309 | 1.1309 | 1.1309 | 0.0 | 71.66 Neigh | 0.24992 | 0.24992 | 0.24992 | 0.0 | 15.84 Comm | 0.061557 | 0.061557 | 0.061557 | 0.0 | 3.90 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.06 Other | | 0.1345 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 246 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108085 -2312.9737 -2312.9737 -7041.0141 163.17662 112.4532 -21398.672 -2312.9737 0 108100 -2313.1263 -2313.1263 1877.154 -2441.6245 390.62624 7682.4601 -2313.1263 0 108200 -2313.1578 -2313.1578 85.665709 225.24963 -46.108011 77.855512 -2313.1578 0 108300 -2313.1587 -2313.1587 -19.780477 -32.882604 -4.2867254 -22.172101 -2313.1587 0 108400 -2313.159 -2313.159 0.49256814 -17.149982 5.0779049 13.549782 -2313.159 0 108500 -2313.159 -2313.159 0.59530731 3.5407137 -9.7133558 7.9585641 -2313.159 0 108600 -2313.159 -2313.159 -4.9113286 -13.826815 -3.0090424 2.1018721 -2313.159 0 108700 -2313.159 -2313.159 -0.56280183 -0.72366818 -0.77246806 -0.19226926 -2313.159 0 108800 -2313.159 -2313.159 -0.39030874 -0.47916538 -0.24403663 -0.44772421 -2313.159 0 108900 -2313.159 -2313.159 0.034187866 0.036841392 0.032995994 0.032726213 -2313.159 0 109000 -2313.159 -2313.159 0.00033544641 -0.00071822244 0.00011780295 0.0016067587 -2313.159 0 109032 -2313.159 -2313.159 5.2795701e-05 4.7514263e-05 5.897625e-05 5.189659e-05 -2313.159 0 Loop time of 1.81875 on 1 procs for 947 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.97366932 -2313.15904028 -2313.15904028 Force two-norm initial, final = 24.0609 1.45315e-07 Force max component initial, final = 23.1639 6.38077e-08 Final line search alpha, max atom move = 1 6.38077e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3069 | 1.3069 | 1.3069 | 0.0 | 71.86 Neigh | 0.26304 | 0.26304 | 0.26304 | 0.0 | 14.46 Comm | 0.086093 | 0.086093 | 0.086093 | 0.0 | 4.73 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.05 Other | | 0.1615 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 256 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109032 -2314.7389 -2314.7389 -7626.7108 -345.28756 353.479 -22888.324 -2314.7389 0 109100 -2314.9525 -2314.9525 125.97366 12.914607 297.72894 67.277441 -2314.9525 0 109200 -2314.9565 -2314.9565 14.471864 21.550185 8.8915385 12.973868 -2314.9565 0 109300 -2314.9566 -2314.9566 -4.7457079 23.602439 31.502087 -69.34165 -2314.9566 0 109400 -2314.9566 -2314.9566 -25.042024 -31.541388 -47.592849 4.0081657 -2314.9566 0 109500 -2314.9566 -2314.9566 0.0033901851 -0.013801454 -0.20717827 0.23115028 -2314.9566 0 109600 -2314.9566 -2314.9566 1.6477087 3.4052484 0.28684643 1.2510312 -2314.9566 0 109689 -2314.9566 -2314.9566 -0.2940819 -0.4785807 -0.35018994 -0.053475049 -2314.9566 0 Loop time of 1.19279 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.73887483 -2314.95660685 -2314.95660685 Force two-norm initial, final = 25.7565 0.000654758 Force max component initial, final = 24.7618 0.000517374 Final line search alpha, max atom move = 1 0.000517374 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80058 | 0.80058 | 0.80058 | 0.0 | 67.12 Neigh | 0.24776 | 0.24776 | 0.24776 | 0.0 | 20.77 Comm | 0.047594 | 0.047594 | 0.047594 | 0.0 | 3.99 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.06 Other | | 0.09605 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 254 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109689 -2316.6399 -2316.6399 -8013.6151 -1135.1738 705.29163 -23610.963 -2316.6399 0 109700 -2316.8276 -2316.8276 -1819.6266 -1533.2392 -3530.0936 -395.54708 -2316.8276 0 109800 -2316.8775 -2316.8775 -376.18332 -775.93894 -621.26631 268.65527 -2316.8775 0 109900 -2316.8778 -2316.8778 32.072717 2.0968358 10.787531 83.333785 -2316.8778 0 110000 -2316.8779 -2316.8779 -8.7287736 -17.159707 -8.3090067 -0.71760759 -2316.8779 0 110100 -2316.8779 -2316.8779 7.1999632 8.2021418 2.3652599 11.032488 -2316.8779 0 110200 -2316.8779 -2316.8779 0.19502753 3.1022885 -0.44133632 -2.0758696 -2316.8779 0 110300 -2316.8779 -2316.8779 -0.017850029 -0.050600997 0.062403455 -0.065352545 -2316.8779 0 110400 -2316.8779 -2316.8779 0.062548016 0.18954249 0.027922742 -0.029821186 -2316.8779 0 110500 -2316.8779 -2316.8779 -0.0015416525 0.0004882516 -0.0063266895 0.0012134804 -2316.8779 0 110600 -2316.8779 -2316.8779 -5.6889527e-07 5.2387382e-06 -1.8949711e-06 -5.0504529e-06 -2316.8779 0 110700 -2316.8779 -2316.8779 -5.1954865e-09 1.3111422e-08 -9.1447516e-08 6.2749635e-08 -2316.8779 0 110712 -2316.8779 -2316.8779 7.0894278e-08 5.0265876e-08 1.2739499e-07 3.5021963e-08 -2316.8779 0 Loop time of 1.70809 on 1 procs for 1023 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 = -2316.63986842 -2316.87787109 -2316.87787109 Force two-norm initial, final = 26.6213 1.80514e-10 Force max component initial, final = 25.5277 1.37655e-10 Final line search alpha, max atom move = 1 1.37655e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2423 | 1.2423 | 1.2423 | 0.0 | 72.73 Neigh | 0.26014 | 0.26014 | 0.26014 | 0.0 | 15.23 Comm | 0.064402 | 0.064402 | 0.064402 | 0.0 | 3.77 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.02 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.06 Other | | 0.1399 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 274 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110712 -2318.5792 -2318.5792 -7991.6629 -2156.4491 1265.2308 -23083.77 -2318.5792 0 110800 -2318.8066 -2318.8066 15.989946 -276.2001 422.31541 -98.145477 -2318.8066 0 110900 -2318.81 -2318.81 0.55304493 0.12682049 -4.8412537 6.373568 -2318.81 0 111000 -2318.81 -2318.81 -4.9835947 -12.116712 -8.912457 6.0783847 -2318.81 0 111100 -2318.81 -2318.81 -0.69427423 -9.5894556 -17.637639 25.144272 -2318.81 0 111200 -2318.81 -2318.81 1.6016614 0.86992915 2.1214918 1.8135633 -2318.81 0 111300 -2318.81 -2318.81 0.77678918 0.32417762 0.96777824 1.0384117 -2318.81 0 111400 -2318.81 -2318.81 0.020300073 0.035277001 0.011762678 0.013860541 -2318.81 0 111500 -2318.81 -2318.81 0.00037304322 0.00048104783 0.0011268717 -0.00048878993 -2318.81 0 111597 -2318.81 -2318.81 3.0844619e-07 2.276998e-07 1.0563896e-07 5.9199982e-07 -2318.81 0 Loop time of 1.52121 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.57920985 -2318.81004676 -2318.81004676 Force two-norm initial, final = 26.149 7.87642e-10 Force max component initial, final = 24.9418 6.39717e-10 Final line search alpha, max atom move = 1 6.39717e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0876 | 1.0876 | 1.0876 | 0.0 | 71.50 Neigh | 0.24278 | 0.24278 | 0.24278 | 0.0 | 15.96 Comm | 0.059536 | 0.059536 | 0.059536 | 0.0 | 3.91 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.06 Other | | 0.1301 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 246 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111597 -2320.3866 -2320.3866 -7476.7048 -3413.1123 2016.8743 -21033.876 -2320.3866 0 111600 -2320.4118 -2320.4118 3537.4741 1007.1264 -13914.24 23519.536 -2320.4118 0 111700 -2320.5755 -2320.5755 -134.86202 -36.718727 -271.41095 -96.456374 -2320.5755 0 111800 -2320.5763 -2320.5763 91.671147 -141.21255 292.05371 124.17228 -2320.5763 0 111900 -2320.5764 -2320.5764 2.1127301 2.1600375 1.3663116 2.8118413 -2320.5764 0 112000 -2320.5764 -2320.5764 -4.8403364 -16.598222 3.6629408 -1.5857284 -2320.5764 0 112100 -2320.5764 -2320.5764 -0.32907492 -0.70642607 -2.0669722 1.7861735 -2320.5764 0 112200 -2320.5764 -2320.5764 0.082034522 0.032675815 0.41901975 -0.205592 -2320.5764 0 112300 -2320.5764 -2320.5764 -0.029457812 -0.013346348 -0.045797466 -0.029229622 -2320.5764 0 112400 -2320.5764 -2320.5764 -0.0013229357 -0.0016492425 -0.00098852577 -0.0013310387 -2320.5764 0 112416 -2320.5764 -2320.5764 7.1954226e-05 0.00026967763 -0.00017692905 0.0001231141 -2320.5764 0 Loop time of 1.53453 on 1 procs for 819 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.38657207 -2320.5763637 -2320.5763637 Force two-norm initial, final = 24.0764 3.8142e-07 Force max component initial, final = 22.7134 2.91042e-07 Final line search alpha, max atom move = 1 2.91042e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0875 | 1.0875 | 1.0875 | 0.0 | 70.87 Neigh | 0.23266 | 0.23266 | 0.23266 | 0.0 | 15.16 Comm | 0.077446 | 0.077446 | 0.077446 | 0.0 | 5.05 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.05 Other | | 0.1359 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 222 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112416 -2321.8401 -2321.8401 -5900.7703 -4594.9201 3169.0332 -16276.424 -2321.8401 0 112500 -2321.9535 -2321.9535 -34.201322 -66.376506 -42.075546 5.8480872 -2321.9535 0 112600 -2321.9546 -2321.9546 1.5770744 8.475471 -5.1295386 1.3852909 -2321.9546 0 112700 -2321.9547 -2321.9547 -2.3816817 0.48746141 -3.7916142 -3.8408922 -2321.9547 0 112800 -2321.9547 -2321.9547 6.446886 -2.1475183 5.7300757 15.758101 -2321.9547 0 112900 -2321.9547 -2321.9547 -0.0033894309 -0.070083078 0.00679346 0.053121325 -2321.9547 0 112932 -2321.9547 -2321.9547 -0.08096994 -0.086823696 -0.05290878 -0.10317734 -2321.9547 0 Loop time of 1.16179 on 1 procs for 516 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 = -2321.84010834 -2321.95467 -2321.95467 Force two-norm initial, final = 19.319 0.00017535 Force max component initial, final = 17.5668 0.000111369 Final line search alpha, max atom move = 1 0.000111369 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74897 | 0.74897 | 0.74897 | 0.0 | 64.47 Neigh | 0.23211 | 0.23211 | 0.23211 | 0.0 | 19.98 Comm | 0.040185 | 0.040185 | 0.040185 | 0.0 | 3.46 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.05 Other | | 0.1399 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 234 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112932 -2322.7184 -2322.7184 -3681.2597 -5769.8687 4375.1882 -9649.0987 -2322.7184 0 113000 -2322.7572 -2322.7572 -75.326889 -39.906973 -170.90482 -15.168869 -2322.7572 0 113100 -2322.7581 -2322.7581 -21.03537 -5.40082 -10.664325 -47.040965 -2322.7581 0 113200 -2322.7581 -2322.7581 -1.9976648 -4.2976309 0.17644811 -1.8718114 -2322.7581 0 113300 -2322.7581 -2322.7581 -2.2712624 -5.1606823 7.5425414 -9.1956465 -2322.7581 0 113387 -2322.7581 -2322.7581 0.036025347 -0.019592946 0.11936878 0.0083002124 -2322.7581 0 Loop time of 1.15632 on 1 procs for 455 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 = -2322.71838753 -2322.75810602 -2322.75810602 Force two-norm initial, final = 13.3962 0.000163517 Force max component initial, final = 10.41 0.000128723 Final line search alpha, max atom move = 1 0.000128723 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72489 | 0.72489 | 0.72489 | 0.0 | 62.69 Neigh | 0.30963 | 0.30963 | 0.30963 | 0.0 | 26.78 Comm | 0.039946 | 0.039946 | 0.039946 | 0.0 | 3.45 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.05 Other | | 0.08114 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 212 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 : 113387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113387 -2322.9241 -2322.9241 -764.84768 -5832.3937 5529.0678 -1991.2171 -2322.9241 0 113400 -2322.927 -2322.927 -122.63995 -64.136833 -90.859616 -212.9234 -2322.927 0 113500 -2322.9273 -2322.9273 3.7653747 -27.174164 49.420201 -10.949913 -2322.9273 0 113600 -2322.9273 -2322.9273 3.7635397 3.4372904 3.2598165 4.5935123 -2322.9273 0 113700 -2322.9273 -2322.9273 -2.4247641 0.2325601 -7.0858664 -0.420986 -2322.9273 0 113800 -2322.9273 -2322.9273 -0.21876921 -0.059723191 -0.49462078 -0.10196367 -2322.9273 0 113895 -2322.9273 -2322.9273 0.11825486 0.14209353 0.069079931 0.14359112 -2322.9273 0 Loop time of 0.905487 on 1 procs for 508 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 = -2322.92407885 -2322.92727259 -2322.92727259 Force two-norm initial, final = 8.95564 0.000295766 Force max component initial, final = 6.2909 0.000154881 Final line search alpha, max atom move = 1 0.000154881 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65699 | 0.65699 | 0.65699 | 0.0 | 72.56 Neigh | 0.13239 | 0.13239 | 0.13239 | 0.0 | 14.62 Comm | 0.035466 | 0.035466 | 0.035466 | 0.0 | 3.92 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.06 Other | | 0.07998 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113895 -2322.469 -2322.469 2101.3043 398.36996 319.49374 5586.0492 -2322.469 0 113900 -2322.4761 -2322.4761 -5462.071 -5469.4846 -5601.1537 -5315.5747 -2322.4761 0 114000 -2322.4812 -2322.4812 -26.034368 -73.016958 33.007902 -38.094047 -2322.4812 0 114100 -2322.4812 -2322.4812 -24.587385 -41.193426 -4.1585862 -28.410144 -2322.4812 0 114200 -2322.4812 -2322.4812 0.75732627 0.24381976 -0.084969378 2.1131284 -2322.4812 0 114300 -2322.4812 -2322.4812 -1.5149792 -0.81478558 -0.65954129 -3.0706108 -2322.4812 0 114400 -2322.4812 -2322.4812 0.092805802 0.14966179 -0.030829598 0.15958522 -2322.4812 0 114500 -2322.4812 -2322.4812 0.0055514954 0.01175337 0.00014736845 0.004753748 -2322.4812 0 114600 -2322.4812 -2322.4812 -1.2170265e-06 0.00011197677 -2.9210782e-05 -8.641707e-05 -2322.4812 0 114620 -2322.4812 -2322.4812 7.9955763e-05 0.00041662043 -0.00030606431 0.00012931117 -2322.4812 0 Loop time of 1.1993 on 1 procs for 725 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.46895284 -2322.48120635 -2322.48120635 Force two-norm initial, final = 6.33616 1.64009e-06 Force max component initial, final = 6.02492 4.49414e-07 Final line search alpha, max atom move = 1 4.49414e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89473 | 0.89473 | 0.89473 | 0.0 | 74.60 Neigh | 0.15187 | 0.15187 | 0.15187 | 0.0 | 12.66 Comm | 0.045556 | 0.045556 | 0.045556 | 0.0 | 3.80 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.06 Other | | 0.1062 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 154 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 : 114620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114620 -2322.0114 -2322.0114 2187.9716 -5201.9468 5880.2614 5885.6002 -2322.0114 0 114700 -2322.0259 -2322.0259 -554.22866 -569.98551 -795.45042 -297.25004 -2322.0259 0 114800 -2322.0261 -2322.0261 -17.236337 -15.083336 -8.9272971 -27.698379 -2322.0261 0 114900 -2322.0261 -2322.0261 2.8087354 7.1620503 1.6731567 -0.40900087 -2322.0261 0 115000 -2322.0261 -2322.0261 0.3226102 -0.91394221 0.19071388 1.6910589 -2322.0261 0 115075 -2322.0261 -2322.0261 -0.0052135497 0.016350901 0.13411656 -0.16610811 -2322.0261 0 Loop time of 0.875301 on 1 procs for 455 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.01137179 -2322.02606594 -2322.02606594 Force two-norm initial, final = 10.7652 0.000324373 Force max component initial, final = 6.34876 0.000179173 Final line search alpha, max atom move = 1 0.000179173 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56412 | 0.56412 | 0.56412 | 0.0 | 64.45 Neigh | 0.20734 | 0.20734 | 0.20734 | 0.0 | 23.69 Comm | 0.035379 | 0.035379 | 0.035379 | 0.0 | 4.04 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.06 Other | | 0.06789 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 Neighbor list builds = 208 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115075 -2321.2467 -2321.2467 3698.4536 -4574.1884 5770.9008 9898.6485 -2321.2467 0 115100 -2321.2786 -2321.2786 30.88251 -257.87957 145.4362 205.0909 -2321.2786 0 115200 -2321.2833 -2321.2833 -3.954739 3.5216216 -47.158572 31.772733 -2321.2833 0 115300 -2321.2834 -2321.2834 -3.6014905 -2.1133948 -3.7951065 -4.8959703 -2321.2834 0 115400 -2321.2834 -2321.2834 -0.7967875 -9.3780883 0.29901281 6.688713 -2321.2834 0 115500 -2321.2834 -2321.2834 1.370674 0.0016351003 -0.15444083 4.2648276 -2321.2834 0 115600 -2321.2834 -2321.2834 0.22113502 -0.29805612 0.9880727 -0.026611528 -2321.2834 0 115700 -2321.2834 -2321.2834 0.48997251 -0.44663511 1.3560286 0.56052401 -2321.2834 0 115800 -2321.2834 -2321.2834 -0.39899303 -0.08444687 -0.6949353 -0.41759692 -2321.2834 0 115900 -2321.2834 -2321.2834 -0.2122861 -0.11096659 -0.2756952 -0.25019651 -2321.2834 0 115981 -2321.2834 -2321.2834 0.094899632 0.016499891 0.16780944 0.10038956 -2321.2834 0 Loop time of 1.5508 on 1 procs for 906 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 = -2321.24668658 -2321.28340268 -2321.28340268 Force two-norm initial, final = 13.7004 0.000239873 Force max component initial, final = 10.679 0.000181047 Final line search alpha, max atom move = 1 0.000181047 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1337 | 1.1337 | 1.1337 | 0.0 | 73.10 Neigh | 0.22922 | 0.22922 | 0.22922 | 0.0 | 14.78 Comm | 0.057704 | 0.057704 | 0.057704 | 0.0 | 3.72 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.06 Other | | 0.1291 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 220 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115981 -2320.3956 -2320.3956 4220.0663 -3794.8586 5096.5507 11358.507 -2320.3956 0 116000 -2320.4366 -2320.4366 -461.92178 -838.1676 268.75608 -816.35382 -2320.4366 0 116100 -2320.4421 -2320.4421 118.92018 59.964471 41.671498 255.12457 -2320.4421 0 116200 -2320.4422 -2320.4422 16.527331 12.079624 18.260594 19.241776 -2320.4422 0 116300 -2320.4422 -2320.4422 -2.9222047 -3.7819794 3.290509 -8.2751438 -2320.4422 0 116400 -2320.4422 -2320.4422 2.18873 0.29741102 6.7205002 -0.4517213 -2320.4422 0 116500 -2320.4422 -2320.4422 0.91471672 2.5682531 0.91020834 -0.73431132 -2320.4422 0 116600 -2320.4422 -2320.4422 -0.10017791 -0.34347775 -0.17552849 0.2184725 -2320.4422 0 116700 -2320.4422 -2320.4422 -0.56870519 -1.4581428 -0.10135482 -0.14661795 -2320.4422 0 116800 -2320.4422 -2320.4422 0.007900468 0.002525855 -0.0033935791 0.024569128 -2320.4422 0 116900 -2320.4422 -2320.4422 1.7876577e-05 0.0063622288 -0.0022179585 -0.0040906406 -2320.4422 0 117000 -2320.4422 -2320.4422 -0.005618566 -0.0042105553 -0.01152011 -0.0011250329 -2320.4422 0 117100 -2320.4422 -2320.4422 -5.4362105e-07 -5.0398348e-05 -9.7006303e-06 5.8468115e-05 -2320.4422 0 117200 -2320.4422 -2320.4422 -9.4865736e-07 -4.5008856e-07 -1.360849e-06 -1.0350345e-06 -2320.4422 0 117231 -2320.4422 -2320.4422 1.3915318e-08 4.8218072e-08 -2.8887742e-09 -3.5833426e-09 -2320.4422 0 Loop time of 2.02253 on 1 procs for 1250 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 = -2320.39559968 -2320.44221186 -2320.44221186 Force two-norm initial, final = 14.524 6.46803e-11 Force max component initial, final = 12.2565 5.20515e-11 Final line search alpha, max atom move = 1 5.20515e-11 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5726 | 1.5726 | 1.5726 | 0.0 | 77.75 Neigh | 0.19541 | 0.19541 | 0.19541 | 0.0 | 9.66 Comm | 0.073071 | 0.073071 | 0.073071 | 0.0 | 3.61 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.02 Modify | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 0.07 Other | | 0.1798 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 183 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117231 -2319.5946 -2319.5946 4005.036 -3133.2337 4260.9245 10887.417 -2319.5946 0 117300 -2319.6363 -2319.6363 -450.84665 -1117.1685 -125.14997 -110.22146 -2319.6363 0 117400 -2319.6371 -2319.6371 46.761117 -32.106381 116.15695 56.232784 -2319.6371 0 117500 -2319.6371 -2319.6371 -9.959489 30.151076 -11.903821 -48.125721 -2319.6371 0 117600 -2319.6371 -2319.6371 2.0575846 -0.091771525 1.6928078 4.5717176 -2319.6371 0 117700 -2319.6371 -2319.6371 0.070386413 -0.15341975 0.36694698 -0.0023679937 -2319.6371 0 117800 -2319.6371 -2319.6371 0.058224295 -0.23054559 -0.068139129 0.47335761 -2319.6371 0 117900 -2319.6371 -2319.6371 0.1977375 0.22882451 -0.087644968 0.45203295 -2319.6371 0 117920 -2319.6371 -2319.6371 0.32546215 0.11155146 0.3758994 0.48893558 -2319.6371 0 Loop time of 1.25812 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.59457672 -2319.63711467 -2319.63711467 Force two-norm initial, final = 13.5361 0.000778139 Force max component initial, final = 11.7511 0.000527695 Final line search alpha, max atom move = 1 0.000527695 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84379 | 0.84379 | 0.84379 | 0.0 | 67.07 Neigh | 0.26401 | 0.26401 | 0.26401 | 0.0 | 20.98 Comm | 0.04958 | 0.04958 | 0.04958 | 0.0 | 3.94 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.06 Other | | 0.09986 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 248 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117920 -2318.9208 -2318.9208 3442.6648 -2331.3841 3411.14 9248.2386 -2318.9208 0 118000 -2318.9513 -2318.9513 68.297334 72.835325 -20.059775 152.11645 -2318.9513 0 118100 -2318.9517 -2318.9517 10.420275 11.58107 9.6174012 10.062354 -2318.9517 0 118200 -2318.9517 -2318.9517 -2.5602284 -2.7708043 -0.84465163 -4.0652293 -2318.9517 0 118300 -2318.9517 -2318.9517 -2.4352903 -3.9589521 3.278329 -6.6252479 -2318.9517 0 118400 -2318.9517 -2318.9517 0.16093722 0.44466954 -0.031654469 0.06979658 -2318.9517 0 118500 -2318.9517 -2318.9517 0.019419975 0.080225311 -0.058207744 0.036242358 -2318.9517 0 118600 -2318.9517 -2318.9517 0.0032369585 0.0055847265 -0.003747601 0.0078737498 -2318.9517 0 118700 -2318.9517 -2318.9517 2.0539941e-06 1.0112336e-05 -7.4537908e-06 3.5034371e-06 -2318.9517 0 118746 -2318.9517 -2318.9517 2.5131637e-08 3.4187499e-08 -1.4489455e-09 4.2656357e-08 -2318.9517 0 Loop time of 1.38112 on 1 procs for 826 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 = -2318.92081732 -2318.95172701 -2318.95172701 Force two-norm initial, final = 11.3413 2.56386e-10 Force max component initial, final = 9.98423 4.69342e-11 Final line search alpha, max atom move = 1 4.69342e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 73.29 Neigh | 0.19696 | 0.19696 | 0.19696 | 0.0 | 14.26 Comm | 0.052048 | 0.052048 | 0.052048 | 0.0 | 3.77 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.06 Other | | 0.1188 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59740 ave 59740 max 59740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59740 Ave neighs/atom = 515 Neighbor list builds = 204 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118746 -2318.4145 -2318.4145 2549.8482 -1665.571 2369.4879 6945.6278 -2318.4145 0 118800 -2318.4316 -2318.4316 326.32596 448.68995 207.2066 323.08134 -2318.4316 0 118900 -2318.4322 -2318.4322 -4.0620126 -6.7003958 7.1693826 -12.655024 -2318.4322 0 119000 -2318.4322 -2318.4322 -0.44960884 -0.73689713 -7.9077905 7.2958611 -2318.4322 0 119100 -2318.4322 -2318.4322 -6.426221 -12.358729 -3.3776401 -3.5422938 -2318.4322 0 119200 -2318.4322 -2318.4322 0.62215638 0.090600674 4.3765103 -2.6006418 -2318.4322 0 119300 -2318.4322 -2318.4322 0.011937432 -0.0053482322 0.060846419 -0.019685891 -2318.4322 0 119400 -2318.4322 -2318.4322 -0.00032071187 -0.00078318853 0.00012378983 -0.0003027369 -2318.4322 0 119403 -2318.4322 -2318.4322 -0.0017106233 -0.0040380119 -0.0033316537 0.0022377958 -2318.4322 0 Loop time of 1.11436 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.4145369 -2318.43220998 -2318.43220998 Force two-norm initial, final = 8.43441 6.17221e-06 Force max component initial, final = 7.49996 4.3612e-06 Final line search alpha, max atom move = 1 4.3612e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79797 | 0.79797 | 0.79797 | 0.0 | 71.61 Neigh | 0.17885 | 0.17885 | 0.17885 | 0.0 | 16.05 Comm | 0.042815 | 0.042815 | 0.042815 | 0.0 | 3.84 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.06 Other | | 0.09389 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 514.793 Neighbor list builds = 180 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119403 -2318.097 -2318.097 1570.3245 -1060.1238 1409.3142 4361.7832 -2318.097 0 119500 -2318.1041 -2318.1041 19.8492 40.735029 1.04128 17.771293 -2318.1041 0 119600 -2318.1041 -2318.1041 -3.8930701 -16.206138 6.7395408 -2.2126133 -2318.1041 0 119700 -2318.1041 -2318.1041 -2.3141217 -3.4531438 -0.16981847 -3.3194029 -2318.1041 0 119800 -2318.1041 -2318.1041 -6.3961049 -5.8247129 -13.869088 0.50548595 -2318.1041 0 119900 -2318.1041 -2318.1041 -0.13737605 -0.2770328 0.040691613 -0.17578695 -2318.1041 0 120000 -2318.1041 -2318.1041 -0.40719915 -0.13872178 -0.21600511 -0.86687055 -2318.1041 0 120100 -2318.1041 -2318.1041 -0.38743506 -0.13396401 -0.52907326 -0.4992679 -2318.1041 0 120200 -2318.1041 -2318.1041 0.03496226 0.062669854 -0.0084978484 0.050714774 -2318.1041 0 120270 -2318.1041 -2318.1041 -0.002720974 -0.008569464 0.00048664621 -8.0104087e-05 -2318.1041 0 Loop time of 1.35956 on 1 procs for 867 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.09704324 -2318.10411152 -2318.10411152 Force two-norm initial, final = 5.27527 1.018e-05 Force max component initial, final = 4.71065 9.25608e-06 Final line search alpha, max atom move = 1 9.25608e-06 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 76.97 Neigh | 0.13634 | 0.13634 | 0.13634 | 0.0 | 10.03 Comm | 0.051348 | 0.051348 | 0.051348 | 0.0 | 3.78 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.06 Other | | 0.1244 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 133 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 : 120270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120270 -2317.9785 -2317.9785 700.68937 -354.60786 690.05622 1766.6197 -2317.9785 0 120300 -2317.9795 -2317.9795 20.035074 71.244602 -38.169593 27.030214 -2317.9795 0 120400 -2317.9796 -2317.9796 12.829131 100.66328 -9.9178804 -52.258005 -2317.9796 0 120500 -2317.9796 -2317.9796 1.3557613 2.9435371 -3.8303403 4.9540871 -2317.9796 0 120600 -2317.9796 -2317.9796 0.8457216 1.9947499 -0.12798431 0.67039918 -2317.9796 0 120621 -2317.9796 -2317.9796 -0.36151789 -0.41849505 -0.3948232 -0.27123542 -2317.9796 0 Loop time of 0.616461 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.97853332 -2317.97964086 -2317.97964086 Force two-norm initial, final = 2.15541 0.000914672 Force max component initial, final = 1.90811 0.000452038 Final line search alpha, max atom move = 1 0.000452038 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42294 | 0.42294 | 0.42294 | 0.0 | 68.61 Neigh | 0.12046 | 0.12046 | 0.12046 | 0.0 | 19.54 Comm | 0.024092 | 0.024092 | 0.024092 | 0.0 | 3.91 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.06 Other | | 0.0485 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 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 : 120621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120621 -2318.06 -2318.06 -407.86474 168.21384 -350.4426 -1041.3655 -2318.06 0 120700 -2318.0604 -2318.0604 -2.7673738 4.3638142 -12.194097 -0.47183813 -2318.0604 0 120800 -2318.0604 -2318.0604 0.65173004 -2.8955941 2.3178483 2.532936 -2318.0604 0 120900 -2318.0604 -2318.0604 -0.058408612 -0.056802624 -0.069686314 -0.048736898 -2318.0604 0 121000 -2318.0604 -2318.0604 0.0072699174 -0.057764846 -0.0013956116 0.08097021 -2318.0604 0 121100 -2318.0604 -2318.0604 -0.001644246 -0.0044987494 0.00049008684 -0.00092407536 -2318.0604 0 121200 -2318.0604 -2318.0604 -0.00021353062 0.00048487715 -0.00061819546 -0.00050727355 -2318.0604 0 121215 -2318.0604 -2318.0604 2.4212229e-06 1.2914982e-05 -3.4971376e-05 2.9320062e-05 -2318.0604 0 Loop time of 1.09411 on 1 procs for 594 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 = -2318.06000487 -2318.06040058 -2318.06040058 Force two-norm initial, final = 1.244 9.23424e-08 Force max component initial, final = 1.12482 3.77731e-08 Final line search alpha, max atom move = 1 3.77731e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81703 | 0.81703 | 0.81703 | 0.0 | 74.67 Neigh | 0.1256 | 0.1256 | 0.1256 | 0.0 | 11.48 Comm | 0.038756 | 0.038756 | 0.038756 | 0.0 | 3.54 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.06 Other | | 0.1119 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121215 -2318.3405 -2318.3405 -1360.3213 821.54271 -1217.7237 -3684.7831 -2318.3405 0 121300 -2318.3455 -2318.3455 -9.6071405 57.068983 -332.92317 247.03277 -2318.3455 0 121400 -2318.3456 -2318.3456 0.48241891 6.8165019 -9.0262019 3.6569567 -2318.3456 0 121500 -2318.3456 -2318.3456 -1.0484245 -2.0021671 -4.9714699 3.8283635 -2318.3456 0 121600 -2318.3456 -2318.3456 -3.0473602 -7.1715074 -2.3417549 0.37118178 -2318.3456 0 121700 -2318.3456 -2318.3456 0.034638851 0.068911567 0.030138877 0.0048661094 -2318.3456 0 121800 -2318.3456 -2318.3456 1.7095728e-05 -4.733305e-06 -2.293478e-05 7.8955269e-05 -2318.3456 0 121900 -2318.3456 -2318.3456 2.5693336e-05 2.2042124e-05 5.7693107e-05 -2.6552229e-06 -2318.3456 0 122000 -2318.3456 -2318.3456 6.3480464e-07 8.330003e-07 2.1076543e-07 8.606482e-07 -2318.3456 0 122021 -2318.3456 -2318.3456 1.362277e-08 1.7026484e-09 1.7549263e-08 2.1616399e-08 -2318.3456 0 Loop time of 1.3443 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 = -2318.34049074 -2318.34557102 -2318.34557102 Force two-norm initial, final = 4.43978 8.02183e-11 Force max component initial, final = 3.97998 2.33484e-11 Final line search alpha, max atom move = 1 2.33484e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0101 | 1.0101 | 1.0101 | 0.0 | 75.14 Neigh | 0.16733 | 0.16733 | 0.16733 | 0.0 | 12.45 Comm | 0.049613 | 0.049613 | 0.049613 | 0.0 | 3.69 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.06 Other | | 0.1162 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 164 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122021 -2318.8116 -2318.8116 -2154.2082 1564.1509 -2041.538 -5985.2376 -2318.8116 0 122100 -2318.8256 -2318.8256 73.511448 460.47356 -259.53227 19.593054 -2318.8256 0 122200 -2318.8258 -2318.8258 -4.2171011 -12.657963 13.724265 -13.717605 -2318.8258 0 122300 -2318.8258 -2318.8258 -4.4799724 -8.0334901 -4.9863597 -0.4200674 -2318.8258 0 122400 -2318.8258 -2318.8258 0.52246079 1.5805966 -0.7757817 0.76256746 -2318.8258 0 122449 -2318.8258 -2318.8258 -0.12532532 -0.10852251 -0.11428128 -0.15317217 -2318.8258 0 Loop time of 0.847814 on 1 procs for 428 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.81164967 -2318.82575758 -2318.82575758 Force two-norm initial, final = 7.29757 0.000335757 Force max component initial, final = 6.46415 0.000165432 Final line search alpha, max atom move = 1 0.000165432 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55465 | 0.55465 | 0.55465 | 0.0 | 65.42 Neigh | 0.19284 | 0.19284 | 0.19284 | 0.0 | 22.75 Comm | 0.033318 | 0.033318 | 0.033318 | 0.0 | 3.93 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.06 Other | | 0.06639 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 181 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122449 -2319.4544 -2319.4544 -3016.1616 1992.1773 -2903.9812 -8136.6808 -2319.4544 0 122500 -2319.4793 -2319.4793 -12.577967 -119.70008 89.327399 -7.3612203 -2319.4793 0 122600 -2319.4806 -2319.4806 -27.085574 -36.954715 -22.275525 -22.026483 -2319.4806 0 122700 -2319.4807 -2319.4807 -3.0533059 0.028254342 -5.2659597 -3.9222124 -2319.4807 0 122800 -2319.4807 -2319.4807 0.16073296 0.079645676 0.5540891 -0.15153591 -2319.4807 0 122816 -2319.4807 -2319.4807 0.21942844 -0.43547974 0.18989583 0.90386923 -2319.4807 0 Loop time of 0.669123 on 1 procs for 367 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.45443048 -2319.48065409 -2319.48065409 Force two-norm initial, final = 9.92591 0.00116211 Force max component initial, final = 8.78648 0.000976083 Final line search alpha, max atom move = 1 0.000976083 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4405 | 0.4405 | 0.4405 | 0.0 | 65.83 Neigh | 0.15218 | 0.15218 | 0.15218 | 0.0 | 22.74 Comm | 0.026442 | 0.026442 | 0.026442 | 0.0 | 3.95 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.05 Other | | 0.04958 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122816 -2320.2313 -2320.2313 -3517.1278 2696.2268 -3683.6395 -9563.9708 -2320.2313 0 122900 -2320.2682 -2320.2682 -303.51786 82.089213 -613.72503 -378.91776 -2320.2682 0 123000 -2320.2687 -2320.2687 -32.119627 111.33702 -67.143556 -140.55235 -2320.2687 0 123100 -2320.2688 -2320.2688 -36.507184 -1.1515684 -57.533846 -50.836137 -2320.2688 0 123200 -2320.2688 -2320.2688 0.81152363 0.65931477 1.5576667 0.2175894 -2320.2688 0 123300 -2320.2688 -2320.2688 0.11278735 -0.50068831 -0.13195118 0.97100154 -2320.2688 0 123400 -2320.2688 -2320.2688 0.03504615 -0.6157355 0.15822726 0.5626467 -2320.2688 0 123500 -2320.2688 -2320.2688 -0.12756163 -0.11635692 -0.14873212 -0.11759584 -2320.2688 0 123600 -2320.2688 -2320.2688 0.054490316 0.061736981 -0.030705566 0.13243953 -2320.2688 0 123700 -2320.2688 -2320.2688 8.3364435e-05 0.00029257843 0.00023500861 -0.00027749373 -2320.2688 0 123800 -2320.2688 -2320.2688 -0.0019841168 -0.0031782552 -0.0023262352 -0.00044785988 -2320.2688 0 123815 -2320.2688 -2320.2688 0.00076551579 -0.00028209133 0.00057103418 0.0020076045 -2320.2688 0 Loop time of 1.73949 on 1 procs for 999 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.2313351 -2320.26879083 -2320.26879083 Force two-norm initial, final = 11.8601 2.31901e-06 Force max component initial, final = 10.3257 2.1676e-06 Final line search alpha, max atom move = 1 2.1676e-06 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2477 | 1.2477 | 1.2477 | 0.0 | 71.73 Neigh | 0.27698 | 0.27698 | 0.27698 | 0.0 | 15.92 Comm | 0.068278 | 0.068278 | 0.068278 | 0.0 | 3.93 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.06 Other | | 0.1453 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 254 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123815 -2321.0741 -2321.0741 -3827.4864 3305.043 -4442.8418 -10344.66 -2321.0741 0 123900 -2321.117 -2321.117 330.9067 488.10294 35.204343 469.41281 -2321.117 0 124000 -2321.1178 -2321.1178 14.242911 2.9213942 -8.4912786 48.298617 -2321.1178 0 124100 -2321.1179 -2321.1179 -0.63111413 3.4319201 8.2925764 -13.617839 -2321.1179 0 124200 -2321.1179 -2321.1179 -1.2357985 -8.4907914 5.2447039 -0.46130806 -2321.1179 0 124300 -2321.1179 -2321.1179 0.57804045 1.1565959 -0.040630934 0.61815642 -2321.1179 0 124400 -2321.1179 -2321.1179 -0.34795879 0.076706946 0.081088948 -1.2016723 -2321.1179 0 124500 -2321.1179 -2321.1179 -0.020227309 -0.004990315 0.30136544 -0.35705705 -2321.1179 0 124588 -2321.1179 -2321.1179 -0.0090911162 -0.013776448 -0.007407889 -0.0060890112 -2321.1179 0 Loop time of 1.34164 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.07413406 -2321.11785431 -2321.11785431 Force two-norm initial, final = 13.1004 1.82019e-05 Force max component initial, final = 11.166 1.48642e-05 Final line search alpha, max atom move = 1 1.48642e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96204 | 0.96204 | 0.96204 | 0.0 | 71.71 Neigh | 0.21647 | 0.21647 | 0.21647 | 0.0 | 16.13 Comm | 0.051064 | 0.051064 | 0.051064 | 0.0 | 3.81 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.06 Other | | 0.1111 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 222 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124588 -2321.8687 -2321.8687 -3449.3976 4110.5202 -5055.366 -9403.3469 -2321.8687 0 124600 -2321.8995 -2321.8995 -683.28455 -1338.9927 -39.559909 -671.30105 -2321.8995 0 124700 -2321.9061 -2321.9061 134.57863 103.4887 275.28381 24.963365 -2321.9061 0 124800 -2321.9064 -2321.9064 -11.82978 -21.598288 8.3777335 -22.268785 -2321.9064 0 124900 -2321.9064 -2321.9064 0.39585394 -1.7389858 -4.2117248 7.1382724 -2321.9064 0 125000 -2321.9064 -2321.9064 0.14057269 0.3336023 0.84656831 -0.75845255 -2321.9064 0 125100 -2321.9064 -2321.9064 -0.023522623 -0.048123228 -0.025772326 0.0033276846 -2321.9064 0 125200 -2321.9064 -2321.9064 -0.027523101 -0.0071241499 -0.026627764 -0.04881739 -2321.9064 0 125300 -2321.9064 -2321.9064 -8.8604458e-05 -8.5270033e-05 -8.9240071e-05 -9.1303272e-05 -2321.9064 0 125400 -2321.9064 -2321.9064 1.2089338e-06 3.4105437e-06 -1.0610624e-06 1.27732e-06 -2321.9064 0 125422 -2321.9064 -2321.9064 9.8067653e-08 3.0893672e-08 -8.6177076e-08 3.4948636e-07 -2321.9064 0 Loop time of 1.68187 on 1 procs for 834 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 = -2321.86870997 -2321.90639461 -2321.90639461 Force two-norm initial, final = 12.732 5.5716e-10 Force max component initial, final = 10.1474 3.77163e-10 Final line search alpha, max atom move = 1 3.77163e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1396 | 1.1396 | 1.1396 | 0.0 | 67.76 Neigh | 0.34083 | 0.34083 | 0.34083 | 0.0 | 20.26 Comm | 0.070558 | 0.070558 | 0.070558 | 0.0 | 4.20 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.05 Other | | 0.1297 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 264 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125422 -2322.4363 -2322.4363 -2421.4206 4788.0673 -5437.7056 -6614.6234 -2322.4363 0 125500 -2322.4551 -2322.4551 55.305098 -22.578473 87.1342 101.35957 -2322.4551 0 125600 -2322.4557 -2322.4557 -18.392244 -45.692671 17.549351 -27.033414 -2322.4557 0 125700 -2322.4557 -2322.4557 -7.8155595 -17.053366 -10.298889 3.9055759 -2322.4557 0 125800 -2322.4557 -2322.4557 1.5901729 -1.3507883 2.6989948 3.4223123 -2322.4557 0 125900 -2322.4557 -2322.4557 0.84374601 1.3684856 1.0791013 0.08365106 -2322.4557 0 126000 -2322.4557 -2322.4557 -0.31165184 0.35476668 0.19503265 -1.4847548 -2322.4557 0 126100 -2322.4557 -2322.4557 -0.32928443 -0.37920389 0.47154709 -1.0801965 -2322.4557 0 126200 -2322.4557 -2322.4557 -0.051114316 -0.10521444 -0.0020188536 -0.046109652 -2322.4557 0 126300 -2322.4557 -2322.4557 -0.11730361 -0.10403725 0.022027615 -0.2699012 -2322.4557 0 126400 -2322.4557 -2322.4557 -0.0095871253 -0.011048459 -0.018824655 0.001111738 -2322.4557 0 126500 -2322.4557 -2322.4557 0.0012552802 0.010145329 0.015922815 -0.022302303 -2322.4557 0 126540 -2322.4557 -2322.4557 6.7830655e-06 -0.00029632357 0.00029694218 1.9730593e-05 -2322.4557 0 Loop time of 1.93016 on 1 procs for 1118 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 = -2322.4362534 -2322.45568496 -2322.45568496 Force two-norm initial, final = 10.8121 6.1133e-07 Force max component initial, final = 7.13647 3.20386e-07 Final line search alpha, max atom move = 1 3.20386e-07 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4662 | 1.4662 | 1.4662 | 0.0 | 75.97 Neigh | 0.21444 | 0.21444 | 0.21444 | 0.0 | 11.11 Comm | 0.072481 | 0.072481 | 0.072481 | 0.0 | 3.76 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.06 Other | | 0.1755 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 178 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126540 -2322.5561 -2322.5561 -432.43978 5422.0461 -5406.5397 -1312.8258 -2322.5561 0 126600 -2322.5582 -2322.5582 -107.90287 -102.30057 -233.10044 11.692414 -2322.5582 0 126700 -2322.5583 -2322.5583 5.472171 8.737641 5.5534272 2.1254449 -2322.5583 0 126800 -2322.5583 -2322.5583 -4.8727361 -11.009814 2.1329867 -5.7413811 -2322.5583 0 126900 -2322.5583 -2322.5583 0.053990471 1.9410714 0.82469404 -2.603794 -2322.5583 0 126975 -2322.5583 -2322.5583 -0.085177044 0.068258733 -0.28487667 -0.038913199 -2322.5583 0 Loop time of 0.799485 on 1 procs for 435 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 = -2322.55611934 -2322.55827302 -2322.55827302 Force two-norm initial, final = 8.39195 0.000424166 Force max component initial, final = 5.84894 0.000307371 Final line search alpha, max atom move = 1 0.000307371 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58 | 0.58 | 0.58 | 0.0 | 72.55 Neigh | 0.12346 | 0.12346 | 0.12346 | 0.0 | 15.44 Comm | 0.029948 | 0.029948 | 0.029948 | 0.0 | 3.75 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.06 Other | | 0.06552 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126975 -2322.039 -2322.039 2391.4155 5706.1249 -4872.8763 6340.9977 -2322.039 0 127000 -2322.0539 -2322.0539 26.559667 41.669567 264.71146 -226.70203 -2322.0539 0 127100 -2322.0556 -2322.0556 37.459717 98.182536 53.197752 -39.001138 -2322.0556 0 127200 -2322.0557 -2322.0557 -2.431479 -29.790455 -0.99216193 23.488179 -2322.0557 0 127300 -2322.0557 -2322.0557 -2.8132964 -3.5265192 -4.3906835 -0.52268654 -2322.0557 0 127400 -2322.0557 -2322.0557 -0.25009618 -0.25345337 -0.13615099 -0.36068417 -2322.0557 0 127489 -2322.0557 -2322.0557 0.055454019 0.043990891 0.042815456 0.079555709 -2322.0557 0 Loop time of 1.07956 on 1 procs for 514 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 = -2322.03898088 -2322.05566064 -2322.05566064 Force two-norm initial, final = 10.8087 0.000111047 Force max component initial, final = 6.84007 8.58138e-05 Final line search alpha, max atom move = 1 8.58138e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73439 | 0.73439 | 0.73439 | 0.0 | 68.03 Neigh | 0.20939 | 0.20939 | 0.20939 | 0.0 | 19.40 Comm | 0.043257 | 0.043257 | 0.043257 | 0.0 | 4.01 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.06 Other | | 0.09178 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 186 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127489 -2320.8489 -2320.8489 5477.6589 5351.9727 -3939.1994 15020.203 -2320.8489 0 127500 -2320.9155 -2320.9155 88.327444 587.79252 622.09215 -944.90234 -2320.9155 0 127600 -2320.9318 -2320.9318 -16.005942 -123.30042 68.158282 7.1243081 -2320.9318 0 127700 -2320.932 -2320.932 27.828743 38.965832 35.269284 9.2511139 -2320.932 0 127800 -2320.932 -2320.932 -0.097569468 2.0106148 -9.798209 7.4948858 -2320.932 0 127900 -2320.932 -2320.932 3.7215382 -2.6045243 13.434163 0.33497584 -2320.932 0 128000 -2320.932 -2320.932 1.4837718 0.57057285 1.7142437 2.166499 -2320.932 0 128100 -2320.932 -2320.932 0.25198306 0.084930745 0.23718378 0.43383467 -2320.932 0 128200 -2320.932 -2320.932 -0.25384746 -0.20093016 -0.37710829 -0.18350393 -2320.932 0 128300 -2320.932 -2320.932 -0.012678218 0.0081585167 0.010681121 -0.056874291 -2320.932 0 128400 -2320.932 -2320.932 0.0072717061 0.0059766891 0.005138901 0.010699528 -2320.932 0 128500 -2320.932 -2320.932 0.00066640279 0.01139417 -0.0041732326 -0.005221729 -2320.932 0 128600 -2320.932 -2320.932 5.2923861e-06 1.1037269e-05 8.4504876e-06 -3.6105985e-06 -2320.932 0 128687 -2320.932 -2320.932 -3.4112815e-08 -1.4881553e-08 -3.2204047e-08 -5.5252845e-08 -2320.932 0 Loop time of 2.28099 on 1 procs for 1198 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 = -2320.84889877 -2320.93198645 -2320.93198645 Force two-norm initial, final = 18.4164 9.82834e-11 Force max component initial, final = 16.2046 5.96041e-11 Final line search alpha, max atom move = 1 5.96041e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.711 | 1.711 | 1.711 | 0.0 | 75.01 Neigh | 0.26425 | 0.26425 | 0.26425 | 0.0 | 11.58 Comm | 0.085378 | 0.085378 | 0.085378 | 0.0 | 3.74 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.06 Other | | 0.2187 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 257 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128687 -2319.1571 -2319.1571 8090.6785 4451.1256 -2797.7134 22618.623 -2319.1571 0 128700 -2319.2988 -2319.2988 1051.3221 1320.8395 1132.8658 700.2611 -2319.2988 0 128800 -2319.332 -2319.332 10.094878 470.63056 -335.13013 -105.2158 -2319.332 0 128900 -2319.3325 -2319.3325 -27.609429 -33.115092 1.5201942 -51.233389 -2319.3325 0 129000 -2319.3325 -2319.3325 -17.016933 -53.261625 16.756967 -14.546141 -2319.3325 0 129100 -2319.3325 -2319.3325 -4.119055 3.0849622 -3.3448255 -12.097302 -2319.3325 0 129200 -2319.3326 -2319.3326 -2.7416934 -2.473142 -4.5758828 -1.1760553 -2319.3326 0 129300 -2319.3326 -2319.3326 0.18433574 -0.11337088 0.073026276 0.59335183 -2319.3326 0 129400 -2319.3326 -2319.3326 0.012358084 0.065970523 -0.024177082 -0.0047191893 -2319.3326 0 129500 -2319.3326 -2319.3326 -0.00016277518 -0.00068411157 0.00031552536 -0.00011973933 -2319.3326 0 129523 -2319.3326 -2319.3326 4.8023937e-05 -0.00039022623 0.00052961264 4.6854018e-06 -2319.3326 0 Loop time of 1.49257 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 = -2319.15705993 -2319.3325508 -2319.3325508 Force two-norm initial, final = 26.1536 1.07545e-06 Force max component initial, final = 24.4098 5.71868e-07 Final line search alpha, max atom move = 1 5.71868e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 69.36 Neigh | 0.27956 | 0.27956 | 0.27956 | 0.0 | 18.73 Comm | 0.057643 | 0.057643 | 0.057643 | 0.0 | 3.86 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.06 Other | | 0.1191 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 280 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129523 -2317.2316 -2317.2316 9691.3965 3135.4409 -1777.9566 27716.705 -2317.2316 0 129600 -2317.475 -2317.475 336.79411 351.54822 1210.4169 -551.58279 -2317.475 0 129700 -2317.4788 -2317.4788 10.675137 20.045767 -51.284873 63.264518 -2317.4788 0 129800 -2317.4789 -2317.4789 9.3359174 2.2791623 22.408229 3.3203613 -2317.4789 0 129900 -2317.4789 -2317.4789 -0.4020667 1.3508514 -1.2991441 -1.2579074 -2317.4789 0 130000 -2317.4789 -2317.4789 -0.94161879 -1.0001337 -1.6826732 -0.14204948 -2317.4789 0 130100 -2317.4789 -2317.4789 -0.50529118 -0.51761625 -0.81801963 -0.18023765 -2317.4789 0 130200 -2317.4789 -2317.4789 -0.68063488 -0.56733582 -0.096377054 -1.3781918 -2317.4789 0 130300 -2317.4789 -2317.4789 0.11009554 -0.25930192 0.55322766 0.036360877 -2317.4789 0 130400 -2317.4789 -2317.4789 -0.07948503 -0.047645306 0.17198078 -0.36279056 -2317.4789 0 130454 -2317.4789 -2317.4789 -0.03218215 -0.037246058 -0.050432299 -0.0088680923 -2317.4789 0 Loop time of 1.78844 on 1 procs for 931 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.23160714 -2317.47890152 -2317.47890152 Force two-norm initial, final = 31.4875 8.00417e-05 Force max component initial, final = 29.9254 5.4483e-05 Final line search alpha, max atom move = 1 5.4483e-05 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.26 | 1.26 | 1.26 | 0.0 | 70.46 Neigh | 0.30718 | 0.30718 | 0.30718 | 0.0 | 17.18 Comm | 0.068098 | 0.068098 | 0.068098 | 0.0 | 3.81 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.06 Other | | 0.1518 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 242 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130454 -2315.2983 -2315.2983 10088.855 1773.7941 -1023.2559 29516.026 -2315.2983 0 130500 -2315.5564 -2315.5564 469.8394 965.03945 -172.58153 617.06029 -2315.5564 0 130600 -2315.5709 -2315.5709 39.961489 65.808557 57.410719 -3.3348083 -2315.5709 0 130700 -2315.571 -2315.571 -12.017561 -18.072332 -6.3329973 -11.647355 -2315.571 0 130800 -2315.571 -2315.571 13.940873 15.707947 23.277168 2.8375038 -2315.571 0 130900 -2315.571 -2315.571 -2.5417238 -1.1416305 -4.8377695 -1.6457714 -2315.571 0 131000 -2315.571 -2315.571 0.1480748 0.22182007 -0.53456863 0.75697294 -2315.571 0 131015 -2315.571 -2315.571 -0.056460887 0.022042276 -0.046910955 -0.14451398 -2315.571 0 Loop time of 1.06597 on 1 procs for 561 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 = -2315.29834798 -2315.57100845 -2315.57100845 Force two-norm initial, final = 33.3359 0.000200148 Force max component initial, final = 31.8862 0.000156105 Final line search alpha, max atom move = 1 0.000156105 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71543 | 0.71543 | 0.71543 | 0.0 | 67.12 Neigh | 0.2223 | 0.2223 | 0.2223 | 0.0 | 20.85 Comm | 0.043106 | 0.043106 | 0.043106 | 0.0 | 4.04 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.06 Other | | 0.08437 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 215 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131015 -2313.4876 -2313.4876 9709.1734 488.02137 -497.17654 29136.675 -2313.4876 0 131100 -2313.7462 -2313.7462 428.04103 -106.85488 623.13899 767.83898 -2313.7462 0 131200 -2313.7472 -2313.7472 7.8718749 0.80789917 7.0676287 15.740097 -2313.7472 0 131300 -2313.7473 -2313.7473 -22.785164 -31.054612 -0.5227651 -36.778115 -2313.7473 0 131400 -2313.7473 -2313.7473 -1.0807726 -0.09229161 -1.974266 -1.17576 -2313.7473 0 131500 -2313.7473 -2313.7473 -1.7049522 -2.6268059 -0.72184372 -1.7662071 -2313.7473 0 131592 -2313.7473 -2313.7473 0.038865028 0.056697401 0.020324149 0.039573534 -2313.7473 0 Loop time of 1.17511 on 1 procs for 577 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 = -2313.48757082 -2313.74730342 -2313.74730342 Force two-norm initial, final = 32.8172 9.04026e-05 Force max component initial, final = 31.4957 6.13331e-05 Final line search alpha, max atom move = 1 6.13331e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7544 | 0.7544 | 0.7544 | 0.0 | 64.20 Neigh | 0.27998 | 0.27998 | 0.27998 | 0.0 | 23.83 Comm | 0.048422 | 0.048422 | 0.048422 | 0.0 | 4.12 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.05 Other | | 0.09153 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 247 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131592 -2311.86 -2311.86 8998.4612 -105.45834 -184.56047 27285.402 -2311.86 0 131600 -2312.0148 -2312.0148 -6664.2793 -9377.5492 -11564.566 949.27726 -2312.0148 0 131700 -2312.0832 -2312.0832 -12.607448 97.504384 -494.82376 359.49703 -2312.0832 0 131800 -2312.0849 -2312.0849 6.2836132 -37.045758 -88.062644 143.95924 -2312.0849 0 131900 -2312.085 -2312.085 -10.629822 -57.887065 19.682492 6.315108 -2312.085 0 132000 -2312.085 -2312.085 -0.32041258 -1.0359069 -1.0265669 1.1012361 -2312.085 0 132094 -2312.085 -2312.085 0.74912712 0.10798071 1.0015926 1.137808 -2312.085 0 Loop time of 0.967796 on 1 procs for 502 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.86004451 -2312.08495995 -2312.08495995 Force two-norm initial, final = 30.7023 0.00170207 Force max component initial, final = 29.5128 0.00123065 Final line search alpha, max atom move = 1 0.00123065 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63627 | 0.63627 | 0.63627 | 0.0 | 65.74 Neigh | 0.21533 | 0.21533 | 0.21533 | 0.0 | 22.25 Comm | 0.039781 | 0.039781 | 0.039781 | 0.0 | 4.11 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.06 Other | | 0.07574 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 209 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132094 -2310.4356 -2310.4356 8009.9398 -609.12895 -10.953994 24649.902 -2310.4356 0 132100 -2310.5571 -2310.5571 -811.71149 -307.24874 244.7263 -2372.612 -2310.5571 0 132200 -2310.6178 -2310.6178 223.39819 1290.5419 217.62386 -837.97117 -2310.6178 0 132300 -2310.6182 -2310.6182 52.988812 37.370987 76.734079 44.861368 -2310.6182 0 132400 -2310.6182 -2310.6182 -11.430434 -10.07028 4.7926584 -29.01368 -2310.6182 0 132500 -2310.6182 -2310.6182 0.34012181 2.6509997 -0.040054416 -1.5905798 -2310.6182 0 132600 -2310.6182 -2310.6182 0.28328043 0.41469828 0.28041776 0.15472526 -2310.6182 0 132700 -2310.6182 -2310.6182 0.001954391 0.00059523457 -0.14323572 0.14850365 -2310.6182 0 132779 -2310.6182 -2310.6182 0.029479899 -0.057440799 0.029061595 0.1168189 -2310.6182 0 Loop time of 1.32374 on 1 procs for 685 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 = -2310.43563795 -2310.61821051 -2310.61821051 Force two-norm initial, final = 27.7199 0.000149422 Force max component initial, final = 26.678 0.000126428 Final line search alpha, max atom move = 1 0.000126428 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90959 | 0.90959 | 0.90959 | 0.0 | 68.71 Neigh | 0.24783 | 0.24783 | 0.24783 | 0.0 | 18.72 Comm | 0.052894 | 0.052894 | 0.052894 | 0.0 | 4.00 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.06 Other | | 0.1125 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 233 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132779 -2309.2194 -2309.2194 6864.2075 -908.67742 27.893827 21473.406 -2309.2194 0 132800 -2309.3444 -2309.3444 -2831.0087 -1828.3849 -5488.0591 -1176.5819 -2309.3444 0 132900 -2309.358 -2309.358 -81.619178 -112.08285 -69.786301 -62.988382 -2309.358 0 133000 -2309.3586 -2309.3586 3.2685281 -8.4214918 -11.862342 30.089418 -2309.3586 0 133100 -2309.3586 -2309.3586 2.8800511 1.0895419 4.6437659 2.9068456 -2309.3586 0 133200 -2309.3586 -2309.3586 3.3557251 -8.7263553 10.356609 8.4369217 -2309.3586 0 133300 -2309.3586 -2309.3586 0.24856067 1.69082 -0.32002415 -0.6251138 -2309.3586 0 133400 -2309.3586 -2309.3586 0.50661439 0.042277706 0.68044293 0.79712254 -2309.3586 0 133500 -2309.3586 -2309.3586 -0.0021770221 -0.0093770684 -0.0052462397 0.0080922417 -2309.3586 0 133543 -2309.3586 -2309.3586 -5.4752916e-05 0.00015036085 -0.00019841479 -0.00011620481 -2309.3586 0 Loop time of 1.61472 on 1 procs for 764 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 = -2309.21937162 -2309.35858176 -2309.35858176 Force two-norm initial, final = 24.1522 5.74304e-07 Force max component initial, final = 23.2531 2.14954e-07 Final line search alpha, max atom move = 1 2.14954e-07 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.03 | 1.03 | 1.03 | 0.0 | 63.79 Neigh | 0.38213 | 0.38213 | 0.38213 | 0.0 | 23.67 Comm | 0.066632 | 0.066632 | 0.066632 | 0.0 | 4.13 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.06 Other | | 0.1349 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 Neighbor list builds = 334 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133543 -2308.1999 -2308.1999 5727.6666 -1070.7902 100.3196 18153.471 -2308.1999 0 133600 -2308.2965 -2308.2965 -525.22321 -1700.0844 -98.880467 223.29526 -2308.2965 0 133700 -2308.3006 -2308.3006 -191.43524 -190.43942 -205.95067 -177.91563 -2308.3006 0 133800 -2308.3007 -2308.3007 2.8555364 -17.067449 -125.43057 151.06463 -2308.3007 0 133900 -2308.3007 -2308.3007 0.45281688 0.27908011 1.1573907 -0.078020148 -2308.3007 0 133971 -2308.3007 -2308.3007 0.10359338 0.26768412 0.08851703 -0.045421005 -2308.3007 0 Loop time of 0.89322 on 1 procs for 428 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 = -2308.19987977 -2308.3006637 -2308.3006637 Force two-norm initial, final = 20.4311 0.000525613 Force max component initial, final = 19.6677 0.00029015 Final line search alpha, max atom move = 1 0.00029015 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5521 | 0.5521 | 0.5521 | 0.0 | 61.81 Neigh | 0.23308 | 0.23308 | 0.23308 | 0.0 | 26.09 Comm | 0.036999 | 0.036999 | 0.036999 | 0.0 | 4.14 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.05 Other | | 0.07049 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 218 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133971 -2307.3673 -2307.3673 4631.6104 -1111.0565 102.90885 14902.979 -2307.3673 0 134000 -2307.4301 -2307.4301 -404.77477 -1981.0875 261.57662 505.18654 -2307.4301 0 134100 -2307.436 -2307.436 -196.72656 -276.51551 64.250631 -377.91481 -2307.436 0 134200 -2307.4361 -2307.4361 1.7062769 0.0035868823 8.7320434 -3.6167996 -2307.4361 0 134300 -2307.4361 -2307.4361 -7.5583154 -6.7541451 4.0457879 -19.966589 -2307.4361 0 134400 -2307.4361 -2307.4361 11.015372 5.359083 15.530268 12.156765 -2307.4361 0 134500 -2307.4361 -2307.4361 0.53199378 5.0418537 -2.8638272 -0.58204527 -2307.4361 0 134600 -2307.4361 -2307.4361 -0.45008939 -2.2847171 -0.93060855 1.8650575 -2307.4361 0 134639 -2307.4361 -2307.4361 0.12066746 -0.36545572 0.57831279 0.1491453 -2307.4361 0 Loop time of 1.45073 on 1 procs for 668 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 = -2307.36728754 -2307.43607035 -2307.43607035 Force two-norm initial, final = 16.7852 0.000893535 Force max component initial, final = 16.153 0.000627021 Final line search alpha, max atom move = 1 0.000627021 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96158 | 0.96158 | 0.96158 | 0.0 | 66.28 Neigh | 0.31376 | 0.31376 | 0.31376 | 0.0 | 21.63 Comm | 0.055668 | 0.055668 | 0.055668 | 0.0 | 3.84 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.06 Other | | 0.1187 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 260 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134639 -2306.7117 -2306.7117 3605.9058 -975.95043 50.902296 11742.765 -2306.7117 0 134700 -2306.7537 -2306.7537 657.84837 693.06317 595.44667 685.03528 -2306.7537 0 134800 -2306.755 -2306.755 -16.146002 -10.448801 -65.384359 27.395154 -2306.755 0 134900 -2306.755 -2306.755 -0.21984964 11.563534 -8.6759436 -3.5471396 -2306.755 0 135000 -2306.755 -2306.755 -7.2268018 -4.929637 0.69978645 -17.450555 -2306.755 0 135100 -2306.755 -2306.755 -0.017064865 -0.064949283 -0.023791553 0.037546241 -2306.755 0 135200 -2306.755 -2306.755 0.14243334 -0.072600139 0.16813015 0.33177002 -2306.755 0 135300 -2306.755 -2306.755 -0.02246763 0.043619301 0.095106721 -0.20612891 -2306.755 0 135400 -2306.755 -2306.755 0.009866733 -0.028951152 -0.0084828181 0.067034169 -2306.755 0 135447 -2306.755 -2306.755 0.0043960513 -0.002371545 0.005588353 0.0099713458 -2306.755 0 Loop time of 1.65693 on 1 procs for 808 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 = -2306.71168139 -2306.75504632 -2306.75504632 Force two-norm initial, final = 13.2325 1.52261e-05 Force max component initial, final = 12.7323 1.08116e-05 Final line search alpha, max atom move = 1 1.08116e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1992 | 1.1992 | 1.1992 | 0.0 | 72.38 Neigh | 0.23846 | 0.23846 | 0.23846 | 0.0 | 14.39 Comm | 0.063897 | 0.063897 | 0.063897 | 0.0 | 3.86 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.06 Other | | 0.154 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 197 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135447 -2306.2241 -2306.2241 2651.5875 -798.34082 71.580415 8681.5228 -2306.2241 0 135500 -2306.2472 -2306.2472 -349.05518 -114.63419 -683.28997 -249.24136 -2306.2472 0 135600 -2306.2483 -2306.2483 -2.0685714 1.199664 24.933151 -32.338529 -2306.2483 0 135700 -2306.2483 -2306.2483 -3.1363632 -4.5052057 -3.77104 -1.1328439 -2306.2483 0 135800 -2306.2483 -2306.2483 -11.261429 -0.1637982 -12.999775 -20.620713 -2306.2483 0 135900 -2306.2483 -2306.2483 0.44344883 0.26738838 0.26571476 0.79724335 -2306.2483 0 136000 -2306.2483 -2306.2483 0.82022266 0.9857233 1.4581432 0.016801507 -2306.2483 0 136100 -2306.2483 -2306.2483 -0.026942597 -0.28152103 0.30801064 -0.1073174 -2306.2483 0 136200 -2306.2483 -2306.2483 -0.51265995 -0.32932429 -0.44362598 -0.76502958 -2306.2483 0 136300 -2306.2483 -2306.2483 -0.023573202 -0.058641336 -0.03724881 0.02517054 -2306.2483 0 136400 -2306.2483 -2306.2483 -0.0017129847 -0.0066516426 -0.002996037 0.0045087255 -2306.2483 0 136500 -2306.2483 -2306.2483 0.00034900064 0.00047710517 0.00023305574 0.000336841 -2306.2483 0 136600 -2306.2483 -2306.2483 3.8811402e-08 5.2357771e-08 1.9545119e-08 4.4531316e-08 -2306.2483 0 136632 -2306.2483 -2306.2483 -1.8186687e-08 -1.9250076e-08 -2.2622431e-08 -1.2687554e-08 -2306.2483 0 Loop time of 2.09747 on 1 procs for 1185 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 = -2306.22409293 -2306.24831844 -2306.24831844 Force two-norm initial, final = 9.79152 5.72323e-11 Force max component initial, final = 9.41579 2.45406e-11 Final line search alpha, max atom move = 1 2.45406e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6089 | 1.6089 | 1.6089 | 0.0 | 76.70 Neigh | 0.20866 | 0.20866 | 0.20866 | 0.0 | 9.95 Comm | 0.074981 | 0.074981 | 0.074981 | 0.0 | 3.57 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.06 Other | | 0.2034 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 182 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136632 -2305.8974 -2305.8974 1763.629 -549.60138 18.193725 5822.2946 -2305.8974 0 136700 -2305.9081 -2305.9081 81.566213 67.347988 78.043752 99.3069 -2305.9081 0 136800 -2305.9084 -2305.9084 108.35495 153.77656 27.415836 143.87244 -2305.9084 0 136900 -2305.9084 -2305.9084 0.52481728 0.37820935 0.91820355 0.27803892 -2305.9084 0 137000 -2305.9084 -2305.9084 -0.21017771 0.050041671 -0.18542769 -0.4951471 -2305.9084 0 137100 -2305.9084 -2305.9084 -0.092432794 -0.098979844 -0.090419141 -0.087899398 -2305.9084 0 137200 -2305.9084 -2305.9084 -0.0027543266 -0.0038545891 -0.00016167774 -0.0042467131 -2305.9084 0 137300 -2305.9084 -2305.9084 -1.819748e-05 -5.7771667e-05 8.0073141e-06 -4.828087e-06 -2305.9084 0 137321 -2305.9084 -2305.9084 4.049731e-06 -5.2302146e-05 2.549213e-05 3.8959208e-05 -2305.9084 0 Loop time of 1.25976 on 1 procs for 689 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 = -2305.89740478 -2305.90844093 -2305.90844093 Force two-norm initial, final = 6.56497 7.70895e-08 Force max component initial, final = 6.31611 5.67472e-08 Final line search alpha, max atom move = 1 5.67472e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88902 | 0.88902 | 0.88902 | 0.0 | 70.57 Neigh | 0.21432 | 0.21432 | 0.21432 | 0.0 | 17.01 Comm | 0.049029 | 0.049029 | 0.049029 | 0.0 | 3.89 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.06 Other | | 0.1065 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 196 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137321 -2305.7279 -2305.7279 914.35673 -234.71729 11.469929 2966.3176 -2305.7279 0 137400 -2305.7308 -2305.7308 -67.809553 -57.046989 -65.547259 -80.834411 -2305.7308 0 137500 -2305.7309 -2305.7309 2.2928324 -4.2633182 11.388761 -0.24694581 -2305.7309 0 137600 -2305.7309 -2305.7309 -0.070138203 0.025175145 2.0282692 -2.263859 -2305.7309 0 137681 -2305.7309 -2305.7309 -0.48217936 -0.54363331 -0.4454116 -0.45749317 -2305.7309 0 Loop time of 0.697298 on 1 procs for 360 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.72787758 -2305.7308631 -2305.7308631 Force two-norm initial, final = 3.34481 0.00103251 Force max component initial, final = 3.21839 0.000589878 Final line search alpha, max atom move = 1 0.000589878 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46951 | 0.46951 | 0.46951 | 0.0 | 67.33 Neigh | 0.1419 | 0.1419 | 0.1419 | 0.0 | 20.35 Comm | 0.028253 | 0.028253 | 0.028253 | 0.0 | 4.05 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.06 Other | | 0.05715 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137681 -2305.7125 -2305.7125 148.88472 43.634564 31.839027 371.18056 -2305.7125 0 137700 -2305.7126 -2305.7126 -2.9098359 -60.980922 55.470745 -3.2193304 -2305.7126 0 137800 -2305.7126 -2305.7126 -0.13637963 0.73178541 -0.093767418 -1.0471569 -2305.7126 0 137900 -2305.7126 -2305.7126 0.22477224 1.4470271 -0.24207011 -0.53064028 -2305.7126 0 137945 -2305.7126 -2305.7126 -0.64593329 -0.61948371 -0.74500546 -0.57331071 -2305.7126 0 Loop time of 0.418766 on 1 procs for 264 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.7125238 -2305.71256399 -2305.71256399 Force two-norm initial, final = 0.417831 0.00147178 Force max component initial, final = 0.402754 0.000808385 Final line search alpha, max atom move = 1 0.000808385 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32242 | 0.32242 | 0.32242 | 0.0 | 76.99 Neigh | 0.04137 | 0.04137 | 0.04137 | 0.0 | 9.88 Comm | 0.016039 | 0.016039 | 0.016039 | 0.0 | 3.83 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.06 Other | | 0.03862 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59481 ave 59481 max 59481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59481 Ave neighs/atom = 512.767 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 : 137945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137945 -2305.8502 -2305.8502 -643.47296 237.07719 25.277134 -2192.7732 -2305.8502 0 138000 -2305.8519 -2305.8519 -82.699712 -136.94174 -184.49149 73.334089 -2305.8519 0 138100 -2305.8519 -2305.8519 -11.592552 -27.250178 -21.237448 13.70997 -2305.8519 0 138200 -2305.8519 -2305.8519 2.0790672 6.5624288 2.6924129 -3.0176403 -2305.8519 0 138300 -2305.8519 -2305.8519 -1.2491184 -1.4125864 -1.868714 -0.46605482 -2305.8519 0 138400 -2305.8519 -2305.8519 0.14536207 -0.080856952 0.26893651 0.24800665 -2305.8519 0 138500 -2305.8519 -2305.8519 0.15855107 0.25860595 0.37615675 -0.15910948 -2305.8519 0 138600 -2305.8519 -2305.8519 0.26155102 0.75760049 0.39938387 -0.3723313 -2305.8519 0 138613 -2305.8519 -2305.8519 -0.34625159 0.13630939 -0.30119861 -0.87386556 -2305.8519 0 Loop time of 1.1617 on 1 procs for 668 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 = -2305.85018497 -2305.85194537 -2305.85194537 Force two-norm initial, final = 2.48329 0.00104453 Force max component initial, final = 2.37932 0.000948208 Final line search alpha, max atom move = 1 0.000948208 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81131 | 0.81131 | 0.81131 | 0.0 | 69.84 Neigh | 0.20515 | 0.20515 | 0.20515 | 0.0 | 17.66 Comm | 0.04732 | 0.04732 | 0.04732 | 0.0 | 4.07 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.06 Other | | 0.09707 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59511 ave 59511 max 59511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59511 Ave neighs/atom = 513.026 Neighbor list builds = 204 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138613 -2306.1435 -2306.1435 -1508.4975 424.99894 -50.536965 -4899.9546 -2306.1435 0 138700 -2306.1517 -2306.1517 37.760425 12.465444 60.682874 40.132958 -2306.1517 0 138800 -2306.1518 -2306.1518 -3.256641 0.82285946 -8.9539817 -1.6388008 -2306.1518 0 138900 -2306.1518 -2306.1518 0.58025781 2.1443624 5.9392114 -6.3428004 -2306.1518 0 139000 -2306.1518 -2306.1518 0.35000111 0.76993248 -0.40989063 0.68996149 -2306.1518 0 139100 -2306.1518 -2306.1518 0.17488755 0.14698402 0.0026620198 0.3750166 -2306.1518 0 139200 -2306.1518 -2306.1518 0.049124787 -0.070921566 0.11671547 0.10158046 -2306.1518 0 139300 -2306.1518 -2306.1518 0.037687699 0.047525145 0.070737348 -0.0051993969 -2306.1518 0 139400 -2306.1518 -2306.1518 -0.0024435493 -0.0013952851 -0.0034623063 -0.0024730566 -2306.1518 0 139500 -2306.1518 -2306.1518 -8.7595284e-05 -1.360683e-05 -0.0003456728 9.6493782e-05 -2306.1518 0 139554 -2306.1518 -2306.1518 -1.2883849e-06 7.3070682e-06 1.4060115e-05 -2.5232338e-05 -2306.1518 0 Loop time of 1.57099 on 1 procs for 941 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 = -2306.14349861 -2306.15182872 -2306.15182872 Force two-norm initial, final = 5.52001 3.6978e-08 Force max component initial, final = 5.31651 2.73773e-08 Final line search alpha, max atom move = 1 2.73773e-08 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2087 | 1.2087 | 1.2087 | 0.0 | 76.94 Neigh | 0.16161 | 0.16161 | 0.16161 | 0.0 | 10.29 Comm | 0.058144 | 0.058144 | 0.058144 | 0.0 | 3.70 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.06 Other | | 0.1413 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 150 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139554 -2306.5971 -2306.5971 -2350.0764 536.37577 -124.2509 -7462.3541 -2306.5971 0 139600 -2306.6154 -2306.6154 -420.47797 -144.95042 -473.99872 -642.48478 -2306.6154 0 139700 -2306.6167 -2306.6167 -9.5569261 -22.887758 15.17075 -20.95377 -2306.6167 0 139800 -2306.6167 -2306.6167 -7.8905037 -13.263917 -7.1282029 -3.2793916 -2306.6167 0 139900 -2306.6167 -2306.6167 2.9255322 -0.14160055 10.446202 -1.5280051 -2306.6167 0 140000 -2306.6167 -2306.6167 -0.32873282 1.6104933 -1.7276951 -0.8689967 -2306.6167 0 140100 -2306.6167 -2306.6167 0.07413976 0.26496911 -0.15657078 0.11402095 -2306.6167 0 140200 -2306.6167 -2306.6167 -0.2089437 -0.036870845 -0.09035258 -0.49960767 -2306.6167 0 140216 -2306.6167 -2306.6167 0.04165278 0.21152157 0.19062021 -0.27718344 -2306.6167 0 Loop time of 1.18457 on 1 procs for 662 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 = -2306.59708513 -2306.61674869 -2306.61674869 Force two-norm initial, final = 8.39768 0.000456619 Force max component initial, final = 8.09566 0.000300705 Final line search alpha, max atom move = 1 0.000300705 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84264 | 0.84264 | 0.84264 | 0.0 | 71.14 Neigh | 0.19991 | 0.19991 | 0.19991 | 0.0 | 16.88 Comm | 0.04581 | 0.04581 | 0.04581 | 0.0 | 3.87 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.06 Other | | 0.09536 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 200 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140216 -2307.2181 -2307.2181 -3002.8578 858.65408 -30.687427 -9836.5401 -2307.2181 0 140300 -2307.2529 -2307.2529 -64.015519 -289.79489 -49.261541 147.00987 -2307.2529 0 140400 -2307.2535 -2307.2535 -9.152483 -47.434999 -1.536779 21.514329 -2307.2535 0 140500 -2307.2535 -2307.2535 -12.731842 -21.14576 4.9054436 -21.955211 -2307.2535 0 140600 -2307.2535 -2307.2535 -5.0896044 -20.587071 4.5745891 0.74366866 -2307.2535 0 140700 -2307.2535 -2307.2535 0.17473187 0.04885866 0.2372278 0.23810914 -2307.2535 0 140800 -2307.2535 -2307.2535 -0.1567599 -0.26729972 -0.057013114 -0.14596688 -2307.2535 0 140900 -2307.2535 -2307.2535 -0.019327373 -0.007209567 -0.023416739 -0.027355814 -2307.2535 0 141000 -2307.2535 -2307.2535 0.00039454287 -0.0008207065 -0.0050915659 0.007095901 -2307.2535 0 141100 -2307.2535 -2307.2535 4.7840287e-06 -5.8772777e-06 8.7219208e-06 1.1507443e-05 -2307.2535 0 141200 -2307.2535 -2307.2535 1.7303389e-06 1.1878781e-05 -1.2558047e-06 -5.4319597e-06 -2307.2535 0 141265 -2307.2535 -2307.2535 -3.520682e-08 5.0940075e-07 1.0813213e-07 -7.2315333e-07 -2307.2535 0 Loop time of 1.97219 on 1 procs for 1049 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 = -2307.21812443 -2307.25353538 -2307.25353538 Force two-norm initial, final = 11.0901 1.00384e-09 Force max component initial, final = 10.6691 7.84361e-10 Final line search alpha, max atom move = 1 7.84361e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4794 | 1.4794 | 1.4794 | 0.0 | 75.01 Neigh | 0.21835 | 0.21835 | 0.21835 | 0.0 | 11.07 Comm | 0.0745 | 0.0745 | 0.0745 | 0.0 | 3.78 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.06 Other | | 0.1984 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 Neighbor list builds = 203 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141265 -2308.0149 -2308.0149 -3919.2433 842.89467 -172.6938 -12427.931 -2308.0149 0 141300 -2308.0669 -2308.0669 405.10969 853.96317 290.03168 71.334213 -2308.0669 0 141400 -2308.0718 -2308.0718 4.5020112 111.39293 49.630367 -147.51727 -2308.0718 0 141500 -2308.0719 -2308.0719 -5.3271905 16.4508 -36.9757 4.5433291 -2308.0719 0 141600 -2308.0719 -2308.0719 -2.1898438 2.3598778 -6.3245129 -2.6048961 -2308.0719 0 141700 -2308.0719 -2308.0719 -0.055975037 0.54455703 -0.77747932 0.064997176 -2308.0719 0 141800 -2308.0719 -2308.0719 0.086196943 0.020594821 0.15302001 0.084975992 -2308.0719 0 141900 -2308.0719 -2308.0719 0.20183161 0.44580924 0.066827381 0.092858209 -2308.0719 0 142000 -2308.0719 -2308.0719 0.0078754827 0.025264526 0.015271837 -0.016909915 -2308.0719 0 142004 -2308.0719 -2308.0719 0.01304543 0.051248831 0.050071006 -0.062183546 -2308.0719 0 Loop time of 1.45812 on 1 procs for 739 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 = -2308.01492554 -2308.07187968 -2308.07187968 Force two-norm initial, final = 13.9862 0.000113556 Force max component initial, final = 13.4762 6.74284e-05 Final line search alpha, max atom move = 1 6.74284e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98454 | 0.98454 | 0.98454 | 0.0 | 67.52 Neigh | 0.28644 | 0.28644 | 0.28644 | 0.0 | 19.64 Comm | 0.057362 | 0.057362 | 0.057362 | 0.0 | 3.93 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.06 Other | | 0.1287 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 252 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142004 -2308.9978 -2308.9978 -4685.1369 871.08504 -98.744807 -14827.751 -2308.9978 0 142100 -2309.0804 -2309.0804 131.55972 -199.71945 424.08473 170.31389 -2309.0804 0 142200 -2309.0808 -2309.0808 -8.7381062 -9.1897762 -7.0604429 -9.9640995 -2309.0808 0 142300 -2309.0809 -2309.0809 -4.4678266 3.8754898 -9.2689927 -8.0099767 -2309.0809 0 142400 -2309.0809 -2309.0809 1.1371455 0.87181807 0.52175883 2.0178595 -2309.0809 0 142500 -2309.0809 -2309.0809 -0.046216097 -0.049351902 -0.027431851 -0.061864538 -2309.0809 0 142600 -2309.0809 -2309.0809 0.0026052564 -0.012850409 0.00018680261 0.020479375 -2309.0809 0 142700 -2309.0809 -2309.0809 3.4340589e-05 0.00010050053 0.00012432543 -0.00012180419 -2309.0809 0 142733 -2309.0809 -2309.0809 2.286279e-05 -5.0623047e-05 -3.361978e-05 0.0001528312 -2309.0809 0 Loop time of 1.22628 on 1 procs for 729 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 = -2308.99778832 -2309.08086475 -2309.08086475 Force two-norm initial, final = 16.6822 1.80608e-07 Force max component initial, final = 16.0729 1.65665e-07 Final line search alpha, max atom move = 1 1.65665e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87875 | 0.87875 | 0.87875 | 0.0 | 71.66 Neigh | 0.19401 | 0.19401 | 0.19401 | 0.0 | 15.82 Comm | 0.049258 | 0.049258 | 0.049258 | 0.0 | 4.02 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.06 Other | | 0.1034 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59503 ave 59503 max 59503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59503 Ave neighs/atom = 512.957 Neighbor list builds = 196 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142733 -2310.1756 -2310.1756 -5397.5346 863.89252 38.071478 -17094.568 -2310.1756 0 142800 -2310.2867 -2310.2867 -496.36098 -120.36291 -1215.3132 -153.40682 -2310.2867 0 142900 -2310.2894 -2310.2894 -61.603113 -115.3676 -20.073505 -49.368236 -2310.2894 0 143000 -2310.2895 -2310.2895 -18.362541 -18.722838 -1.9563835 -34.408403 -2310.2895 0 143100 -2310.2895 -2310.2895 1.0547535 0.93801715 1.8686491 0.35759416 -2310.2895 0 143200 -2310.2895 -2310.2895 -0.29292553 -0.9748906 -4.1415408 4.2376548 -2310.2895 0 143300 -2310.2895 -2310.2895 0.75685614 0.88579574 0.16489602 1.2198766 -2310.2895 0 143392 -2310.2895 -2310.2895 0.038424135 0.035575731 0.036520585 0.04317609 -2310.2895 0 Loop time of 1.31978 on 1 procs for 659 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 = -2310.17563407 -2310.28948498 -2310.28948498 Force two-norm initial, final = 19.2345 7.29443e-05 Force max component initial, final = 18.5224 4.67827e-05 Final line search alpha, max atom move = 1 4.67827e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84445 | 0.84445 | 0.84445 | 0.0 | 63.98 Neigh | 0.30949 | 0.30949 | 0.30949 | 0.0 | 23.45 Comm | 0.064381 | 0.064381 | 0.064381 | 0.0 | 4.88 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.06 Other | | 0.1006 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59519 Ave neighs/atom = 513.095 Neighbor list builds = 278 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143392 -2311.5547 -2311.5547 -6176.2771 649.2813 87.490025 -19265.603 -2311.5547 0 143400 -2311.6544 -2311.6544 -730.89037 -453.54951 793.26973 -2532.3913 -2311.6544 0 143500 -2311.7026 -2311.7026 -212.38036 -63.702823 -105.57893 -467.85933 -2311.7026 0 143600 -2311.7033 -2311.7033 -34.155488 -106.17564 -5.9733345 9.682513 -2311.7033 0 143700 -2311.7034 -2311.7034 4.0691295 -10.405791 24.522642 -1.9094629 -2311.7034 0 143800 -2311.7034 -2311.7034 -1.9198255 -1.9032359 -2.4481739 -1.4080668 -2311.7034 0 143900 -2311.7034 -2311.7034 6.6745057 13.174224 0.70512449 6.144168 -2311.7034 0 144000 -2311.7034 -2311.7034 0.026934116 0.054783033 -0.030097 0.056116314 -2311.7034 0 144034 -2311.7034 -2311.7034 0.016622153 0.048797917 0.040313897 -0.039245355 -2311.7034 0 Loop time of 1.16141 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 = -2311.55471941 -2311.70337286 -2311.70337286 Force two-norm initial, final = 21.6728 8.22169e-05 Force max component initial, final = 20.8648 5.28161e-05 Final line search alpha, max atom move = 1 5.28161e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74735 | 0.74735 | 0.74735 | 0.0 | 64.35 Neigh | 0.27517 | 0.27517 | 0.27517 | 0.0 | 23.69 Comm | 0.049382 | 0.049382 | 0.049382 | 0.0 | 4.25 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.05 Other | | 0.08871 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 283 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144034 -2313.1335 -2313.1335 -7019.4827 182.6013 68.850209 -21309.9 -2313.1335 0 144100 -2313.3126 -2313.3126 -181.45198 -712.81321 262.95585 -94.49857 -2313.3126 0 144200 -2313.3172 -2313.3172 -45.372622 -101.59134 9.2237808 -43.750303 -2313.3172 0 144300 -2313.3175 -2313.3175 -33.881789 64.028187 -15.072166 -150.60139 -2313.3175 0 144400 -2313.3175 -2313.3175 -3.5058299 -10.369816 -7.0620592 6.9143854 -2313.3175 0 144500 -2313.3175 -2313.3175 0.35589533 0.91554085 0.015299142 0.136846 -2313.3175 0 144600 -2313.3175 -2313.3175 -0.20128887 -0.3918127 -0.027475086 -0.18457882 -2313.3175 0 144700 -2313.3175 -2313.3175 -0.44512117 0.11133679 -0.73418122 -0.71251907 -2313.3175 0 144702 -2313.3175 -2313.3175 -0.19805558 -0.30339664 -0.18626799 -0.10450212 -2313.3175 0 Loop time of 1.47541 on 1 procs for 668 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.13351798 -2313.3174827 -2313.3174827 Force two-norm initial, final = 23.9623 0.000662116 Force max component initial, final = 23.0664 0.000328182 Final line search alpha, max atom move = 1 0.000328182 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97595 | 0.97595 | 0.97595 | 0.0 | 66.15 Neigh | 0.32162 | 0.32162 | 0.32162 | 0.0 | 21.80 Comm | 0.055171 | 0.055171 | 0.055171 | 0.0 | 3.74 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.05 Other | | 0.1217 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 270 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144702 -2314.888 -2314.888 -7568.3093 -320.14814 307.52719 -22692.307 -2314.888 0 144800 -2315.0989 -2315.0989 -168.44036 407.06623 -585.39813 -326.98917 -2315.0989 0 144900 -2315.102 -2315.102 8.3704291 3.4341776 13.190034 8.4870753 -2315.102 0 145000 -2315.102 -2315.102 -41.22044 -125.62707 -74.323021 76.288768 -2315.102 0 145100 -2315.102 -2315.102 -6.3573908 2.1144833 -9.5125706 -11.674085 -2315.102 0 145200 -2315.102 -2315.102 1.7682458 1.8093582 1.1998789 2.2955001 -2315.102 0 145300 -2315.102 -2315.102 0.059153625 0.14626398 -0.0092673134 0.040464205 -2315.102 0 145400 -2315.102 -2315.102 -0.10392307 -0.043314534 -0.18573785 -0.082716829 -2315.102 0 145500 -2315.102 -2315.102 0.029220441 0.00040411116 0.020210364 0.067046847 -2315.102 0 145600 -2315.102 -2315.102 0.00031244579 -0.0018497945 0.00022135797 0.0025657739 -2315.102 0 145614 -2315.102 -2315.102 1.7242301e-05 -0.00035568223 -2.4144531e-05 0.00043155367 -2315.102 0 Loop time of 1.89866 on 1 procs for 912 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.88800291 -2315.10199842 -2315.10199842 Force two-norm initial, final = 25.5364 9.69891e-07 Force max component initial, final = 24.5484 4.66876e-07 Final line search alpha, max atom move = 1 4.66876e-07 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3888 | 1.3888 | 1.3888 | 0.0 | 73.14 Neigh | 0.28233 | 0.28233 | 0.28233 | 0.0 | 14.87 Comm | 0.067477 | 0.067477 | 0.067477 | 0.0 | 3.55 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.05 Other | | 0.1588 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 260 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145614 -2316.7637 -2316.7637 -7983.4334 -1153.9052 586.70682 -23383.102 -2316.7637 0 145700 -2316.9905 -2316.9905 -23.822322 40.087537 386.38388 -497.93838 -2316.9905 0 145800 -2316.9941 -2316.9941 -9.0785508 -14.814188 -9.3647059 -3.0567584 -2316.9941 0 145900 -2316.9941 -2316.9941 -10.061512 44.891999 -35.897414 -39.179122 -2316.9941 0 146000 -2316.9941 -2316.9941 14.422821 31.8715 -9.3921562 20.789119 -2316.9941 0 146100 -2316.9941 -2316.9941 -0.15431402 -0.50461341 0.63297475 -0.59130339 -2316.9941 0 146200 -2316.9941 -2316.9941 0.018425627 0.030814069 0.065943834 -0.041481021 -2316.9941 0 146300 -2316.9941 -2316.9941 0.0024693565 0.0039865021 -0.0029988026 0.0064203699 -2316.9941 0 146326 -2316.9941 -2316.9941 -0.0030110561 -0.059141509 0.030725157 0.019383184 -2316.9941 0 Loop time of 1.41153 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 = -2316.76366515 -2316.99414503 -2316.99414503 Force two-norm initial, final = 26.3529 7.58589e-05 Force max component initial, final = 25.28 6.38921e-05 Final line search alpha, max atom move = 1 6.38921e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92701 | 0.92701 | 0.92701 | 0.0 | 65.67 Neigh | 0.31085 | 0.31085 | 0.31085 | 0.0 | 22.02 Comm | 0.057296 | 0.057296 | 0.057296 | 0.0 | 4.06 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.06 Other | | 0.1154 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 281 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146326 -2318.6515 -2318.6515 -7776.2682 -2101.2909 1221.1274 -22448.641 -2318.6515 0 146400 -2318.8659 -2318.8659 19.299972 12.609663 215.98664 -170.69638 -2318.8659 0 146500 -2318.8692 -2318.8692 -21.330485 -114.3283 -36.262145 86.598994 -2318.8692 0 146600 -2318.8693 -2318.8693 31.610331 16.582899 34.27321 43.974882 -2318.8693 0 146700 -2318.8693 -2318.8693 24.248027 55.573556 11.252772 5.9177539 -2318.8693 0 146800 -2318.8693 -2318.8693 1.1279475 0.71546674 -0.21006674 2.8784424 -2318.8693 0 146900 -2318.8693 -2318.8693 0.039772257 -0.35479599 -0.39784964 0.8719624 -2318.8693 0 147000 -2318.8693 -2318.8693 -0.0050517698 -0.0026728247 -0.0065013006 -0.0059811842 -2318.8693 0 147087 -2318.8693 -2318.8693 4.1880012e-07 -5.0356672e-07 1.1510834e-06 6.0888374e-07 -2318.8693 0 Loop time of 1.45425 on 1 procs for 761 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 = -2318.65149509 -2318.86927814 -2318.86927814 Force two-norm initial, final = 25.4308 2.00158e-08 Force max component initial, final = 24.2547 4.17839e-09 Final line search alpha, max atom move = 1 4.17839e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98172 | 0.98172 | 0.98172 | 0.0 | 67.51 Neigh | 0.29252 | 0.29252 | 0.29252 | 0.0 | 20.12 Comm | 0.058603 | 0.058603 | 0.058603 | 0.0 | 4.03 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.06 Other | | 0.1204 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 279 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147087 -2320.3721 -2320.3721 -7095.0621 -3318.2338 1990.4504 -19957.403 -2320.3721 0 147100 -2320.5081 -2320.5081 -866.07514 -324.49281 -1299.7597 -973.97288 -2320.5081 0 147200 -2320.5414 -2320.5414 -271.68608 -320.87797 154.68394 -648.86422 -2320.5414 0 147300 -2320.5428 -2320.5428 -12.988505 4.7880467 -14.827783 -28.925779 -2320.5428 0 147400 -2320.5428 -2320.5428 2.3806253 8.1728491 9.5679705 -10.598944 -2320.5428 0 147500 -2320.5428 -2320.5428 -47.420778 -69.463927 0.23882557 -73.037232 -2320.5428 0 147600 -2320.5428 -2320.5428 -0.8328559 -1.383995 0.3276979 -1.4422706 -2320.5428 0 147700 -2320.5428 -2320.5428 -3.37912 -9.0298923 -2.880435 1.7729672 -2320.5428 0 147800 -2320.5428 -2320.5428 -0.00079302004 0.0020482866 -0.00041161675 -0.0040157299 -2320.5428 0 147809 -2320.5428 -2320.5428 0.00027593771 0.0049006975 -0.0039277437 -0.00014514059 -2320.5428 0 Loop time of 1.73178 on 1 procs for 722 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 = -2320.37212753 -2320.54284083 -2320.54284083 Force two-norm initial, final = 22.871 1.19944e-05 Force max component initial, final = 21.5506 5.28905e-06 Final line search alpha, max atom move = 1 5.28905e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1142 | 1.1142 | 1.1142 | 0.0 | 64.34 Neigh | 0.39173 | 0.39173 | 0.39173 | 0.0 | 22.62 Comm | 0.069711 | 0.069711 | 0.069711 | 0.0 | 4.03 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.05 Other | | 0.155 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 294 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147809 -2321.697 -2321.697 -5368.2358 -4458.4415 3135.6313 -14781.897 -2321.697 0 147900 -2321.7907 -2321.7907 34.666918 405.23403 357.67479 -658.90807 -2321.7907 0 148000 -2321.7915 -2321.7915 -14.309822 -14.146308 -40.044875 11.261718 -2321.7915 0 148100 -2321.7916 -2321.7916 -1.5657033 0.087514916 0.88020849 -5.6648333 -2321.7916 0 148200 -2321.7916 -2321.7916 1.4542116 0.1095324 1.9601593 2.2929431 -2321.7916 0 148300 -2321.7916 -2321.7916 -0.41068108 0.3246071 -1.2051135 -0.35153687 -2321.7916 0 148400 -2321.7916 -2321.7916 -0.10490003 -1.0911017 0.009413701 0.76698787 -2321.7916 0 148498 -2321.7916 -2321.7916 -0.26480529 -0.7346683 -0.60973521 0.54998765 -2321.7916 0 Loop time of 1.52006 on 1 procs for 689 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.69703358 -2321.79155417 -2321.79155417 Force two-norm initial, final = 17.6851 0.00132306 Force max component initial, final = 15.954 0.000792687 Final line search alpha, max atom move = 1 0.000792687 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0159 | 1.0159 | 1.0159 | 0.0 | 66.83 Neigh | 0.30692 | 0.30692 | 0.30692 | 0.0 | 20.19 Comm | 0.061388 | 0.061388 | 0.061388 | 0.0 | 4.04 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.06 Other | | 0.1348 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 242 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148498 -2322.419 -2322.419 -3109.675 -5494.8183 4198.4491 -8032.6559 -2322.419 0 148500 -2322.4215 -2322.4215 -1145.8449 -1163.4205 -1942.3997 -331.71439 -2322.4215 0 148600 -2322.4459 -2322.4459 32.606663 118.1466 -9.0761095 -11.250502 -2322.4459 0 148700 -2322.446 -2322.446 -1.687861 15.758601 -14.569798 -6.2523857 -2322.446 0 148800 -2322.446 -2322.446 1.4953756 -1.6616505 0.81072279 5.3370544 -2322.446 0 148900 -2322.446 -2322.446 -0.065309812 -0.038140824 -0.24282531 0.085036702 -2322.446 0 149000 -2322.446 -2322.446 0.14459639 0.022510027 0.17279769 0.23848146 -2322.446 0 149100 -2322.446 -2322.446 -0.00038296903 0.0058998563 -0.0021122508 -0.0049365126 -2322.446 0 149200 -2322.446 -2322.446 -0.00017256335 -0.00030000119 -0.0001063449 -0.00011134396 -2322.446 0 149297 -2322.446 -2322.446 -1.6907605e-09 -2.4094578e-08 -5.8698232e-09 2.489212e-08 -2322.446 0 Loop time of 1.50368 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.41901383 -2322.44600502 -2322.44600502 Force two-norm initial, final = 11.7293 7.01604e-11 Force max component initial, final = 8.66652 2.68576e-11 Final line search alpha, max atom move = 1 2.68576e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1111 | 1.1111 | 1.1111 | 0.0 | 73.89 Neigh | 0.1895 | 0.1895 | 0.1895 | 0.0 | 12.60 Comm | 0.058508 | 0.058508 | 0.058508 | 0.0 | 3.89 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.06 Other | | 0.1435 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149297 -2322.477 -2322.477 -182.20579 -5542.2099 5302.7142 -307.1217 -2322.477 0 149300 -2322.4784 -2322.4784 -18.08544 -14.68147 -13.0476 -26.527251 -2322.4784 0 149400 -2322.4785 -2322.4785 -2.8841048 2.4270519 -12.271444 1.1920779 -2322.4785 0 149500 -2322.4785 -2322.4785 0.10206314 0.10196337 0.13284073 0.071385326 -2322.4785 0 149600 -2322.4785 -2322.4785 0.045576082 0.64818975 -0.22308009 -0.28838142 -2322.4785 0 149660 -2322.4785 -2322.4785 -0.042221466 -0.037506 -0.039867706 -0.049290693 -2322.4785 0 Loop time of 0.782147 on 1 procs for 363 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 = -2322.47700054 -2322.47846343 -2322.47846343 Force two-norm initial, final = 8.28137 0.000105903 Force max component initial, final = 5.97842 5.317e-05 Final line search alpha, max atom move = 1 5.317e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59134 | 0.59134 | 0.59134 | 0.0 | 75.60 Neigh | 0.089756 | 0.089756 | 0.089756 | 0.0 | 11.48 Comm | 0.028185 | 0.028185 | 0.028185 | 0.0 | 3.60 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.06 Other | | 0.07229 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 149660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149660 -2321.8705 -2321.8705 2944.7009 596.3918 576.94309 7660.7678 -2321.8705 0 149700 -2321.8914 -2321.8914 -122.51164 -70.944255 -51.230342 -245.36032 -2321.8914 0 149800 -2321.8924 -2321.8924 -23.432815 -35.025791 -37.39396 2.1213055 -2321.8924 0 149900 -2321.8924 -2321.8924 -3.1974386 -3.9317891 -5.9599692 0.29944245 -2321.8924 0 150000 -2321.8924 -2321.8924 -2.2223472 -4.4347657 -5.4328308 3.2005548 -2321.8924 0 150100 -2321.8924 -2321.8924 -0.91685027 -3.2812694 -1.1667008 1.6974194 -2321.8924 0 150200 -2321.8924 -2321.8924 -0.072759078 -0.37236448 0.49077043 -0.33668319 -2321.8924 0 150300 -2321.8924 -2321.8924 -0.01493397 -0.019762533 -0.0020125772 -0.023026799 -2321.8924 0 150400 -2321.8924 -2321.8924 -0.0005547041 -8.3326695e-05 0.00028193907 -0.0018627247 -2321.8924 0 150500 -2321.8924 -2321.8924 5.4684119e-07 5.4225852e-07 6.6289967e-07 4.3536539e-07 -2321.8924 0 150551 -2321.8924 -2321.8924 -3.1999629e-07 -4.670676e-07 -3.2667849e-07 -1.6624279e-07 -2321.8924 0 Loop time of 1.55164 on 1 procs for 891 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 = -2321.87052586 -2321.89244586 -2321.89244586 Force two-norm initial, final = 8.68536 7.51453e-10 Force max component initial, final = 8.26363 5.03918e-10 Final line search alpha, max atom move = 1 5.03918e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1251 | 1.1251 | 1.1251 | 0.0 | 72.51 Neigh | 0.22839 | 0.22839 | 0.22839 | 0.0 | 14.72 Comm | 0.058984 | 0.058984 | 0.058984 | 0.0 | 3.80 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.06 Other | | 0.1381 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 Neighbor list builds = 204 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150551 -2321.294 -2321.294 2716.1145 -4786.7182 5371.7662 7563.2955 -2321.294 0 150600 -2321.3154 -2321.3154 -57.300368 328.28535 2.1277336 -502.31419 -2321.3154 0 150700 -2321.3168 -2321.3168 -67.979915 -27.141853 -96.381324 -80.416566 -2321.3168 0 150800 -2321.3168 -2321.3168 -15.161735 -118.80922 81.883517 -8.5594999 -2321.3168 0 150900 -2321.3168 -2321.3168 -1.4836415 3.5302707 -3.5551643 -4.4260309 -2321.3168 0 151000 -2321.3168 -2321.3168 -0.18833244 0.12213144 -0.13796264 -0.5491661 -2321.3168 0 151100 -2321.3168 -2321.3168 0.20118393 0.39588681 0.49904115 -0.29137616 -2321.3168 0 151161 -2321.3168 -2321.3168 0.049913446 -0.052037728 0.25108149 -0.049303422 -2321.3168 0 Loop time of 1.28098 on 1 procs for 610 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 = -2321.29399666 -2321.316833 -2321.316833 Force two-norm initial, final = 11.5422 0.000385831 Force max component initial, final = 8.15985 0.000270878 Final line search alpha, max atom move = 1 0.000270878 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81965 | 0.81965 | 0.81965 | 0.0 | 63.99 Neigh | 0.31278 | 0.31278 | 0.31278 | 0.0 | 24.42 Comm | 0.050008 | 0.050008 | 0.050008 | 0.0 | 3.90 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.06 Other | | 0.09765 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 254 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151161 -2320.4559 -2320.4559 3929.7976 -4239.0138 5148.9202 10879.486 -2320.4559 0 151200 -2320.4975 -2320.4975 -1017.0941 -133.46321 -2534.4651 -383.35399 -2320.4975 0 151300 -2320.5004 -2320.5004 26.191804 63.473404 -29.035657 44.137667 -2320.5004 0 151400 -2320.5004 -2320.5004 -1.5895018 -0.75536508 -2.4607291 -1.5524111 -2320.5004 0 151500 -2320.5004 -2320.5004 0.24611378 -0.9736858 0.6325121 1.079515 -2320.5004 0 151600 -2320.5004 -2320.5004 1.7431159 1.1595677 4.7720122 -0.70223216 -2320.5004 0 151700 -2320.5004 -2320.5004 0.16558284 0.14288572 0.02348123 0.33038157 -2320.5004 0 151800 -2320.5004 -2320.5004 0.018234494 0.034280011 0.023645282 -0.0032218108 -2320.5004 0 151900 -2320.5004 -2320.5004 0.056006968 -0.031460345 0.1499979 0.049483346 -2320.5004 0 152000 -2320.5004 -2320.5004 -0.00017018733 -0.00019148151 -0.00017865668 -0.0001404238 -2320.5004 0 152079 -2320.5004 -2320.5004 1.7814377e-06 2.7226969e-06 2.7039863e-06 -8.2369963e-08 -2320.5004 0 Loop time of 1.68161 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.45594434 -2320.50040209 -2320.50040209 Force two-norm initial, final = 14.2365 5.29194e-09 Force max component initial, final = 11.7395 2.93919e-09 Final line search alpha, max atom move = 1 2.93919e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2634 | 1.2634 | 1.2634 | 0.0 | 75.13 Neigh | 0.19408 | 0.19408 | 0.19408 | 0.0 | 11.54 Comm | 0.064144 | 0.064144 | 0.064144 | 0.0 | 3.81 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.06 Other | | 0.1587 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 170 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152079 -2319.5703 -2319.5703 4364.549 -3511.762 4674.6727 11930.736 -2319.5703 0 152100 -2319.6162 -2319.6162 -2268.8037 -2030.0895 -1767.4792 -3008.8423 -2319.6162 0 152200 -2319.6218 -2319.6218 19.91878 72.676594 34.883302 -47.803557 -2319.6218 0 152300 -2319.6218 -2319.6218 2.7940478 2.151607 7.8544626 -1.6239261 -2319.6218 0 152400 -2319.6218 -2319.6218 -0.62581001 0.53156777 -4.2146507 1.8056529 -2319.6218 0 152500 -2319.6218 -2319.6218 0.12088146 -7.3298078 3.6013995 4.0910527 -2319.6218 0 152600 -2319.6218 -2319.6218 0.14830328 -0.004168787 0.091658674 0.35741997 -2319.6218 0 152700 -2319.6218 -2319.6218 0.28341583 0.26028228 0.34535986 0.24460534 -2319.6218 0 152800 -2319.6218 -2319.6218 0.36883373 0.13407966 0.35247895 0.61994257 -2319.6218 0 152900 -2319.6218 -2319.6218 0.0038298545 -0.012745615 -0.0032232218 0.0274584 -2319.6218 0 153000 -2319.6218 -2319.6218 -0.00048444556 0.00013854023 -0.00087630743 -0.00071556947 -2319.6218 0 153090 -2319.6218 -2319.6218 -1.3527633e-05 -7.4963121e-05 0.00031064891 -0.00027626869 -2319.6218 0 Loop time of 1.72485 on 1 procs for 1011 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 = -2319.57027049 -2319.62181855 -2319.62181855 Force two-norm initial, final = 14.8656 4.97839e-07 Force max component initial, final = 12.8768 3.35339e-07 Final line search alpha, max atom move = 1 3.35339e-07 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.298 | 1.298 | 1.298 | 0.0 | 75.25 Neigh | 0.2084 | 0.2084 | 0.2084 | 0.0 | 12.08 Comm | 0.065342 | 0.065342 | 0.065342 | 0.0 | 3.79 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0017672 | 0.0017672 | 0.0017672 | 0.0 | 0.10 Other | | 0.1511 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 200 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153090 -2318.7571 -2318.7571 4035.2183 -2926.1006 3891.2641 11140.492 -2318.7571 0 153100 -2318.7929 -2318.7929 1970.2798 1163.1535 2286.0919 2461.5941 -2318.7929 0 153200 -2318.8018 -2318.8018 -288.65676 -443.11925 -336.00601 -86.845028 -2318.8018 0 153300 -2318.8018 -2318.8018 47.061793 24.411263 95.80626 20.967857 -2318.8018 0 153400 -2318.8018 -2318.8018 -1.6591559 1.9305674 1.3511308 -8.2591658 -2318.8018 0 153500 -2318.8018 -2318.8018 -1.027104 -2.1033972 0.76441395 -1.7423287 -2318.8018 0 153578 -2318.8018 -2318.8018 0.4903014 0.11342987 0.59825967 0.75921466 -2318.8018 0 Loop time of 0.981238 on 1 procs for 488 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 = -2318.75708702 -2318.80182865 -2318.80182865 Force two-norm initial, final = 13.6238 0.0012863 Force max component initial, final = 12.0271 0.000819598 Final line search alpha, max atom move = 1 0.000819598 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62362 | 0.62362 | 0.62362 | 0.0 | 63.55 Neigh | 0.23717 | 0.23717 | 0.23717 | 0.0 | 24.17 Comm | 0.040243 | 0.040243 | 0.040243 | 0.0 | 4.10 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.05 Other | | 0.07955 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 226 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153578 -2318.0813 -2318.0813 3446.2688 -2152.8975 3103.2062 9388.4979 -2318.0813 0 153600 -2318.1094 -2318.1094 -785.97612 -589.30945 -772.49864 -996.12027 -2318.1094 0 153700 -2318.1132 -2318.1132 47.568351 278.38799 61.803638 -197.48657 -2318.1132 0 153800 -2318.1133 -2318.1133 -9.2304168 -13.08365 -13.147604 -1.4599971 -2318.1133 0 153900 -2318.1133 -2318.1133 -3.0927578 -4.054441 -3.6333133 -1.5905193 -2318.1133 0 154000 -2318.1133 -2318.1133 0.034149365 -3.9303504 1.9420441 2.0907544 -2318.1133 0 154100 -2318.1133 -2318.1133 -0.047778748 -0.052293936 0.066437378 -0.15747968 -2318.1133 0 154200 -2318.1133 -2318.1133 0.0088445854 0.0084987539 -0.00016289697 0.018197899 -2318.1133 0 154262 -2318.1133 -2318.1133 -6.4878277e-05 -0.00017546407 -0.00011438889 9.5218127e-05 -2318.1133 0 Loop time of 1.36199 on 1 procs for 684 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 = -2318.08132443 -2318.11329091 -2318.11329091 Force two-norm initial, final = 11.3472 7.03114e-07 Force max component initial, final = 10.1382 1.8953e-07 Final line search alpha, max atom move = 1 1.8953e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92686 | 0.92686 | 0.92686 | 0.0 | 68.05 Neigh | 0.25608 | 0.25608 | 0.25608 | 0.0 | 18.80 Comm | 0.059461 | 0.059461 | 0.059461 | 0.0 | 4.37 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.06 Other | | 0.1186 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 514.793 Neighbor list builds = 219 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154262 -2317.5789 -2317.5789 2557.0351 -1546.2727 2169.7363 7047.6418 -2317.5789 0 154300 -2317.5956 -2317.5956 -78.568463 -124.50717 -49.673806 -61.524414 -2317.5956 0 154400 -2317.5968 -2317.5968 -48.830193 -24.583507 -169.47423 47.567155 -2317.5968 0 154500 -2317.5968 -2317.5968 -0.39676302 0.51793152 -0.76380838 -0.94441221 -2317.5968 0 154600 -2317.5968 -2317.5968 -0.23921058 0.53193849 -0.86654016 -0.38303005 -2317.5968 0 154700 -2317.5968 -2317.5968 -0.20598648 0.10903261 -0.27448436 -0.45250767 -2317.5968 0 154800 -2317.5968 -2317.5968 -0.012925681 0.0022492851 -0.018998423 -0.022027904 -2317.5968 0 154864 -2317.5968 -2317.5968 0.013270888 0.014189741 0.018050049 0.0075728726 -2317.5968 0 Loop time of 1.22377 on 1 procs for 602 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 = -2317.57892337 -2317.59683481 -2317.59683481 Force two-norm initial, final = 8.45006 3.84933e-05 Force max component initial, final = 7.61205 1.94983e-05 Final line search alpha, max atom move = 1 1.94983e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83609 | 0.83609 | 0.83609 | 0.0 | 68.32 Neigh | 0.23081 | 0.23081 | 0.23081 | 0.0 | 18.86 Comm | 0.049497 | 0.049497 | 0.049497 | 0.0 | 4.04 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.06 Other | | 0.1065 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 196 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154864 -2317.2657 -2317.2657 1570.0141 -987.13125 1301.6117 4395.5618 -2317.2657 0 154900 -2317.2723 -2317.2723 56.182168 147.61204 -109.49896 130.43342 -2317.2723 0 155000 -2317.2727 -2317.2727 -147.79479 61.139142 -559.56651 55.042992 -2317.2727 0 155100 -2317.2728 -2317.2728 -1.0138188 -1.6874162 0.57141127 -1.9254515 -2317.2728 0 155200 -2317.2728 -2317.2728 0.19342172 0.57595931 1.466212 -1.4619062 -2317.2728 0 155300 -2317.2728 -2317.2728 -0.99296104 -2.619022 -2.2001466 1.8402854 -2317.2728 0 155400 -2317.2728 -2317.2728 0.0008013738 -0.011086913 -0.036638342 0.050129377 -2317.2728 0 155500 -2317.2728 -2317.2728 0.00071983981 -0.00014208128 -0.0023250565 0.0046266572 -2317.2728 0 155600 -2317.2728 -2317.2728 1.3130724e-05 -1.0941033e-05 -9.0069708e-06 5.9340175e-05 -2317.2728 0 155679 -2317.2728 -2317.2728 -1.7287661e-06 -2.4942635e-06 -1.3151493e-06 -1.3768855e-06 -2317.2728 0 Loop time of 1.40954 on 1 procs for 815 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 = -2317.26569858 -2317.27276344 -2317.27276344 Force two-norm initial, final = 5.26034 3.41171e-09 Force max component initial, final = 4.74835 2.6948e-09 Final line search alpha, max atom move = 1 2.6948e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0723 | 1.0723 | 1.0723 | 0.0 | 76.08 Neigh | 0.15986 | 0.15986 | 0.15986 | 0.0 | 11.34 Comm | 0.052122 | 0.052122 | 0.052122 | 0.0 | 3.70 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.06 Other | | 0.1241 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 514.793 Neighbor list builds = 158 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155679 -2317.1497 -2317.1497 600.14008 -354.6653 490.78485 1664.3007 -2317.1497 0 155700 -2317.1506 -2317.1506 200.58099 -169.85344 273.85363 497.74279 -2317.1506 0 155800 -2317.1507 -2317.1507 0.84854122 17.523243 -6.4000988 -8.5775211 -2317.1507 0 155900 -2317.1507 -2317.1507 2.6588048 -1.2796608 3.3842548 5.8718204 -2317.1507 0 156000 -2317.1507 -2317.1507 -0.38222331 0.47466811 0.28716548 -1.9085035 -2317.1507 0 156100 -2317.1507 -2317.1507 -0.065280279 0.067542827 -0.19649404 -0.066889622 -2317.1507 0 156200 -2317.1507 -2317.1507 -0.0035511828 -0.018847044 0.0030186565 0.0051748394 -2317.1507 0 156300 -2317.1507 -2317.1507 -0.00011883263 9.4064069e-05 -0.00060132882 0.00015076687 -2317.1507 0 156400 -2317.1507 -2317.1507 0.00011948635 0.00015260552 0.000118647 8.7206547e-05 -2317.1507 0 156495 -2317.1507 -2317.1507 1.9401198e-08 -3.1632967e-08 1.9634273e-08 7.0202289e-08 -2317.1507 0 Loop time of 1.36094 on 1 procs for 816 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 = -2317.1496697 -2317.1507027 -2317.1507027 Force two-norm initial, final = 1.98762 1.36492e-10 Force max component initial, final = 1.79806 7.58442e-11 Final line search alpha, max atom move = 1 7.58442e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0575 | 1.0575 | 1.0575 | 0.0 | 77.70 Neigh | 0.1229 | 0.1229 | 0.1229 | 0.0 | 9.03 Comm | 0.050716 | 0.050716 | 0.050716 | 0.0 | 3.73 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.07 Other | | 0.1287 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59644 ave 59644 max 59644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59644 Ave neighs/atom = 514.172 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156495 -2317.2323 -2317.2323 -293.48543 255.71225 -172.09788 -964.07065 -2317.2323 0 156500 -2317.2326 -2317.2326 -454.24171 -117.27548 -411.77924 -833.67041 -2317.2326 0 156600 -2317.2327 -2317.2327 -10.529572 15.294857 -18.136343 -28.747228 -2317.2327 0 156700 -2317.2327 -2317.2327 2.8892057 -0.26523736 4.9710628 3.9617917 -2317.2327 0 156800 -2317.2327 -2317.2327 -0.24040877 0.7920267 -0.46738786 -1.0458652 -2317.2327 0 156871 -2317.2327 -2317.2327 -0.26802008 -0.15606913 0.022120957 -0.67011207 -2317.2327 0 Loop time of 0.658271 on 1 procs for 376 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 = -2317.23234947 -2317.23273322 -2317.23273322 Force two-norm initial, final = 1.14222 0.000814969 Force max component initial, final = 1.0416 0.000724003 Final line search alpha, max atom move = 1 0.000724003 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48778 | 0.48778 | 0.48778 | 0.0 | 74.10 Neigh | 0.086094 | 0.086094 | 0.086094 | 0.0 | 13.08 Comm | 0.025229 | 0.025229 | 0.025229 | 0.0 | 3.83 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.06 Other | | 0.05864 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 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 : 156871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156871 -2317.513 -2317.513 -1397.942 709.56195 -1124.6363 -3778.7517 -2317.513 0 156900 -2317.5177 -2317.5177 -113.04891 -156.87198 -71.412594 -110.86215 -2317.5177 0 157000 -2317.5182 -2317.5182 1.6666663 3.0973007 7.7567917 -5.8540935 -2317.5182 0 157100 -2317.5182 -2317.5182 -11.023473 -17.661955 -21.676865 6.2684014 -2317.5182 0 157200 -2317.5182 -2317.5182 1.328908 -2.0424968 2.4162599 3.612961 -2317.5182 0 157300 -2317.5182 -2317.5182 -0.11720663 -0.27834082 -0.30898363 0.23570456 -2317.5182 0 157400 -2317.5182 -2317.5182 0.2075302 0.1501407 0.087588314 0.38486158 -2317.5182 0 157406 -2317.5182 -2317.5182 0.17226034 0.15438571 0.29438393 0.068011372 -2317.5182 0 Loop time of 0.949877 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 = -2317.51299165 -2317.51823532 -2317.51823532 Force two-norm initial, final = 4.48582 0.000402443 Force max component initial, final = 4.08253 0.000318024 Final line search alpha, max atom move = 1 0.000318024 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69962 | 0.69962 | 0.69962 | 0.0 | 73.65 Neigh | 0.13018 | 0.13018 | 0.13018 | 0.0 | 13.71 Comm | 0.036192 | 0.036192 | 0.036192 | 0.0 | 3.81 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.06 Other | | 0.08319 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 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 : 157406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157406 -2317.9846 -2317.9846 -2158.1323 1472 -1844.3306 -6102.0662 -2317.9846 0 157500 -2317.9988 -2317.9988 133.79945 664.84662 -226.88202 -36.566253 -2317.9988 0 157600 -2317.9991 -2317.9991 -12.503619 -32.011263 17.816985 -23.31658 -2317.9991 0 157700 -2317.9991 -2317.9991 2.4255708 3.4115443 2.0523814 1.8127867 -2317.9991 0 157800 -2317.9991 -2317.9991 0.41722633 1.1748505 -0.40376088 0.48058934 -2317.9991 0 157900 -2317.9991 -2317.9991 1.142865 2.0501112 0.88645913 0.49202466 -2317.9991 0 158000 -2317.9991 -2317.9991 -0.10362596 1.2958326 -0.59262363 -1.0140869 -2317.9991 0 158100 -2317.9991 -2317.9991 -0.18848902 -0.098840101 -0.12619688 -0.34043007 -2317.9991 0 158200 -2317.9991 -2317.9991 -0.007267866 -0.0045093714 -0.0082692418 -0.0090249848 -2317.9991 0 158300 -2317.9991 -2317.9991 3.2155851e-05 6.4954698e-05 -1.191671e-05 4.3429566e-05 -2317.9991 0 158400 -2317.9991 -2317.9991 1.6504408e-07 1.4064453e-07 1.7334039e-07 1.8114733e-07 -2317.9991 0 158492 -2317.9991 -2317.9991 7.2021623e-08 4.2045535e-08 9.8194039e-08 7.5825296e-08 -2317.9991 0 Loop time of 1.86823 on 1 procs for 1086 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 = -2317.98462303 -2317.99909822 -2317.99909822 Force two-norm initial, final = 7.33465 1.47497e-10 Force max component initial, final = 6.59201 1.06065e-10 Final line search alpha, max atom move = 1 1.06065e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4313 | 1.4313 | 1.4313 | 0.0 | 76.61 Neigh | 0.20273 | 0.20273 | 0.20273 | 0.0 | 10.85 Comm | 0.068188 | 0.068188 | 0.068188 | 0.0 | 3.65 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.07 Other | | 0.1646 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 188 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 : 158492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158492 -2318.6303 -2318.6303 -3033.4244 1851.9432 -2624.4002 -8327.8162 -2318.6303 0 158500 -2318.6488 -2318.6488 396.68145 602.94333 576.27572 10.825299 -2318.6488 0 158600 -2318.6573 -2318.6573 140.15595 -52.61001 178.75688 294.32099 -2318.6573 0 158700 -2318.6574 -2318.6574 -2.9009174 -0.38200393 13.813339 -22.134087 -2318.6574 0 158800 -2318.6574 -2318.6574 0.70418317 1.6360863 -0.13639094 0.61285417 -2318.6574 0 158900 -2318.6574 -2318.6574 -3.0875314 -4.2899673 -0.053337659 -4.9192893 -2318.6574 0 159000 -2318.6574 -2318.6574 -0.29827053 -0.66076666 -0.20339967 -0.030645257 -2318.6574 0 159100 -2318.6574 -2318.6574 -0.065961566 0.070125837 -0.15285537 -0.11515517 -2318.6574 0 159200 -2318.6574 -2318.6574 0.0011652298 0.0072156775 0.0029130944 -0.0066330825 -2318.6574 0 159300 -2318.6574 -2318.6574 -1.8358465e-07 -5.3419802e-08 6.95694e-10 -4.9802985e-07 -2318.6574 0 159400 -2318.6574 -2318.6574 -6.2915337e-08 4.7972546e-08 -1.2237496e-07 -1.1434359e-07 -2318.6574 0 159428 -2318.6574 -2318.6574 -1.5202538e-07 -2.5803961e-07 -1.9987338e-07 1.8368322e-09 -2318.6574 0 Loop time of 1.72186 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.63029985 -2318.65743571 -2318.65743571 Force two-norm initial, final = 10.0017 3.55956e-10 Force max component initial, final = 8.99515 2.78642e-10 Final line search alpha, max atom move = 1 2.78642e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2774 | 1.2774 | 1.2774 | 0.0 | 74.18 Neigh | 0.21984 | 0.21984 | 0.21984 | 0.0 | 12.77 Comm | 0.06547 | 0.06547 | 0.06547 | 0.0 | 3.80 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.06 Other | | 0.1579 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 186 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159428 -2319.4192 -2319.4192 -3573.2829 2493.8251 -3327.5548 -9886.1191 -2319.4192 0 159500 -2319.4574 -2319.4574 13.268021 -577.44606 -66.337949 683.58808 -2319.4574 0 159600 -2319.4589 -2319.4589 -23.954967 -65.352689 9.9684405 -16.480653 -2319.4589 0 159700 -2319.4589 -2319.4589 -20.7803 -49.188311 -7.4988339 -5.6537551 -2319.4589 0 159800 -2319.4589 -2319.4589 2.5511125 -7.6825745 3.0009309 12.334981 -2319.4589 0 159900 -2319.4589 -2319.4589 -0.084722907 1.6890203 -0.44390196 -1.4992871 -2319.4589 0 160000 -2319.4589 -2319.4589 -0.15645163 -0.3124339 0.56230685 -0.71922782 -2319.4589 0 160100 -2319.4589 -2319.4589 0.93258799 2.1647565 0.81234508 -0.17933765 -2319.4589 0 160200 -2319.4589 -2319.4589 -0.04720795 0.084697669 0.006868039 -0.23318956 -2319.4589 0 160300 -2319.4589 -2319.4589 0.030477434 0.051041858 0.020027245 0.020363201 -2319.4589 0 160370 -2319.4589 -2319.4589 -0.1449648 -0.12535417 -0.040977643 -0.26856258 -2319.4589 0 Loop time of 1.77495 on 1 procs for 942 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 = -2319.41920378 -2319.4589153 -2319.4589153 Force two-norm initial, final = 12.017 0.000332583 Force max component initial, final = 10.6761 0.000290036 Final line search alpha, max atom move = 1 0.000290036 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2645 | 1.2645 | 1.2645 | 0.0 | 71.24 Neigh | 0.27429 | 0.27429 | 0.27429 | 0.0 | 15.45 Comm | 0.06796 | 0.06796 | 0.06796 | 0.0 | 3.83 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.06 Other | | 0.1669 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 247 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160370 -2320.2915 -2320.2915 -3957.7157 3029.2832 -4022.9722 -10879.458 -2320.2915 0 160400 -2320.3342 -2320.3342 240.57391 733.98026 522.71635 -534.97489 -2320.3342 0 160500 -2320.339 -2320.339 -69.418833 -40.963663 -162.46487 -4.8279665 -2320.339 0 160600 -2320.3391 -2320.3391 -14.48687 -80.429623 25.125513 11.843499 -2320.3391 0 160700 -2320.3391 -2320.3391 -13.702883 -12.017627 -28.587295 -0.5037265 -2320.3391 0 160800 -2320.3392 -2320.3392 -5.0450618 1.2510129 -4.1715835 -12.214615 -2320.3392 0 160900 -2320.3392 -2320.3392 0.11120417 0.15017932 0.15702349 0.02640969 -2320.3392 0 160978 -2320.3392 -2320.3392 0.07807115 0.18856454 0.01253702 0.033111888 -2320.3392 0 Loop time of 1.2719 on 1 procs for 608 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 = -2320.29145167 -2320.33915071 -2320.33915071 Force two-norm initial, final = 13.4081 0.000211375 Force max component initial, final = 11.746 0.000203502 Final line search alpha, max atom move = 1 0.000203502 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8177 | 0.8177 | 0.8177 | 0.0 | 64.29 Neigh | 0.30391 | 0.30391 | 0.30391 | 0.0 | 23.89 Comm | 0.051107 | 0.051107 | 0.051107 | 0.0 | 4.02 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.05 Other | | 0.0984 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 270 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160978 -2321.1439 -2321.1439 -3769.8014 3712.9093 -4596.8598 -10425.454 -2321.1439 0 161000 -2321.1828 -2321.1828 694.24553 696.74202 1762.6617 -376.66715 -2321.1828 0 161100 -2321.1883 -2321.1883 -158.40707 -228.09697 -86.909354 -160.2149 -2321.1883 0 161200 -2321.1885 -2321.1885 -7.2468298 -10.228518 -6.2864489 -5.2255228 -2321.1885 0 161300 -2321.1885 -2321.1885 7.028596 4.1327627 2.1842355 14.76879 -2321.1885 0 161400 -2321.1885 -2321.1885 1.3611528 -1.4570109 4.3208775 1.2195916 -2321.1885 0 161500 -2321.1885 -2321.1885 -0.60400729 -0.92989661 0.21070876 -1.092834 -2321.1885 0 161536 -2321.1885 -2321.1885 -0.30572774 -0.079345696 -0.22151414 -0.61632338 -2321.1885 0 Loop time of 1.04503 on 1 procs for 558 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 = -2321.14391156 -2321.18849523 -2321.18849523 Force two-norm initial, final = 13.3685 0.000960715 Force max component initial, final = 11.2529 0.000665281 Final line search alpha, max atom move = 1 0.000665281 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68276 | 0.68276 | 0.68276 | 0.0 | 65.33 Neigh | 0.23825 | 0.23825 | 0.23825 | 0.0 | 22.80 Comm | 0.042957 | 0.042957 | 0.042957 | 0.0 | 4.11 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.05 Other | | 0.08039 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 226 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161536 -2321.8134 -2321.8134 -2853.4052 4342.3746 -4973.1879 -7929.4023 -2321.8134 0 161600 -2321.8398 -2321.8398 21.464727 -31.223557 167.70843 -72.090691 -2321.8398 0 161700 -2321.8405 -2321.8405 7.0904831 48.190166 169.89192 -196.81064 -2321.8405 0 161800 -2321.8405 -2321.8405 0.87532408 0.42950449 0.24859533 1.9478724 -2321.8405 0 161900 -2321.8405 -2321.8405 -4.8932707 -9.7284467 0.50633581 -5.4577014 -2321.8405 0 162000 -2321.8405 -2321.8405 0.18133885 0.20106463 -0.052311363 0.39526327 -2321.8405 0 162035 -2321.8405 -2321.8405 -0.18195349 -0.25660637 -0.31461817 0.025364077 -2321.8405 0 Loop time of 0.955948 on 1 procs for 499 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 = -2321.81342852 -2321.84048029 -2321.84048029 Force two-norm initial, final = 11.4404 0.000663884 Force max component initial, final = 8.55666 0.000339506 Final line search alpha, max atom move = 1 0.000339506 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63175 | 0.63175 | 0.63175 | 0.0 | 66.09 Neigh | 0.20748 | 0.20748 | 0.20748 | 0.0 | 21.70 Comm | 0.038715 | 0.038715 | 0.038715 | 0.0 | 4.05 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.05 Other | | 0.07737 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 194 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162035 -2322.0847 -2322.0847 -1058.6779 4947.1411 -4972.907 -3150.2678 -2322.0847 0 162100 -2322.0899 -2322.0899 122.69766 184.66525 -82.842816 266.27053 -2322.0899 0 162200 -2322.09 -2322.09 23.247923 0.46077184 2.3025174 66.98048 -2322.09 0 162300 -2322.09 -2322.09 -3.7471351 -2.2715033 -1.5165994 -7.4533026 -2322.09 0 162400 -2322.09 -2322.09 -2.4176482 -3.7342483 -3.7534796 0.23478327 -2322.09 0 162478 -2322.09 -2322.09 -0.018166479 -0.10247 0.053436732 -0.0054661725 -2322.09 0 Loop time of 0.823746 on 1 procs for 443 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 = -2322.08473546 -2322.09003624 -2322.09003624 Force two-norm initial, final = 8.36267 0.000209587 Force max component initial, final = 5.36533 0.000110522 Final line search alpha, max atom move = 1 0.000110522 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54514 | 0.54514 | 0.54514 | 0.0 | 66.18 Neigh | 0.18151 | 0.18151 | 0.18151 | 0.0 | 22.03 Comm | 0.033754 | 0.033754 | 0.033754 | 0.0 | 4.10 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.05 Other | | 0.06282 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 182 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162478 -2321.7535 -2321.7535 1561.5563 5167.2902 -4561.9751 4079.3538 -2321.7535 0 162500 -2321.7603 -2321.7603 -48.323818 -211.51727 69.007609 -2.4617883 -2321.7603 0 162600 -2321.7609 -2321.7609 -289.58953 -384.51034 -75.341512 -408.91673 -2321.7609 0 162700 -2321.7609 -2321.7609 -6.3279239 -4.3176506 -4.2281674 -10.437954 -2321.7609 0 162800 -2321.7609 -2321.7609 1.6530461 1.5252952 1.0098163 2.4240269 -2321.7609 0 162900 -2321.7609 -2321.7609 0.78762547 0.63643837 -0.024045034 1.7504831 -2321.7609 0 162918 -2321.7609 -2321.7609 0.045127276 0.18158917 0.023901827 -0.070109165 -2321.7609 0 Loop time of 0.870311 on 1 procs for 440 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 = -2321.75346217 -2321.76093735 -2321.76093735 Force two-norm initial, final = 8.74775 0.000294748 Force max component initial, final = 5.57469 0.000195886 Final line search alpha, max atom move = 1 0.000195886 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55064 | 0.55064 | 0.55064 | 0.0 | 63.27 Neigh | 0.21863 | 0.21863 | 0.21863 | 0.0 | 25.12 Comm | 0.036013 | 0.036013 | 0.036013 | 0.0 | 4.14 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.05 Other | | 0.06445 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 218 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162918 -2320.7443 -2320.7443 4701.9491 4949.9413 -3692.2277 12848.134 -2320.7443 0 163000 -2320.8037 -2320.8037 -496.19334 -709.3455 125.41534 -904.64986 -2320.8037 0 163100 -2320.8045 -2320.8045 12.601801 20.113063 0.56692329 17.125417 -2320.8045 0 163200 -2320.8045 -2320.8045 -3.7670098 -7.9643425 0.33863776 -3.6753246 -2320.8045 0 163300 -2320.8045 -2320.8045 -3.1869398 -6.0408221 -2.5513133 -0.96868394 -2320.8045 0 163400 -2320.8045 -2320.8045 -0.030940361 -0.048850042 -0.051900707 0.0079296665 -2320.8045 0 163500 -2320.8045 -2320.8045 -0.0016829254 -0.0014953717 -0.0015987562 -0.0019546483 -2320.8045 0 163600 -2320.8045 -2320.8045 5.7015096e-05 5.7820548e-05 6.0659785e-05 5.2564954e-05 -2320.8045 0 163700 -2320.8045 -2320.8045 2.7073231e-07 -8.218941e-07 6.7130627e-07 9.6278477e-07 -2320.8045 0 163707 -2320.8045 -2320.8045 -7.2107763e-07 -1.2045152e-06 -7.5937995e-07 -1.9933778e-07 -2320.8045 0 Loop time of 1.59718 on 1 procs for 789 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 = -2320.74431514 -2320.80447536 -2320.80447536 Force two-norm initial, final = 15.9512 1.57086e-09 Force max component initial, final = 13.8624 1.29984e-09 Final line search alpha, max atom move = 1 1.29984e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1174 | 1.1174 | 1.1174 | 0.0 | 69.96 Neigh | 0.29748 | 0.29748 | 0.29748 | 0.0 | 18.63 Comm | 0.055261 | 0.055261 | 0.055261 | 0.0 | 3.46 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.05 Other | | 0.126 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 247 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163707 -2319.19 -2319.19 7369.3761 4146.0141 -2636.4875 20598.602 -2319.19 0 163800 -2319.3356 -2319.3356 -68.013829 -73.716668 -115.88158 -14.443235 -2319.3356 0 163900 -2319.3366 -2319.3366 -93.41803 -92.103252 29.194176 -217.34501 -2319.3366 0 164000 -2319.3367 -2319.3367 9.2145013 17.775174 4.5619645 5.3063657 -2319.3367 0 164100 -2319.3367 -2319.3367 0.80419971 1.6717408 -0.25859034 0.99944866 -2319.3367 0 164200 -2319.3367 -2319.3367 0.21857636 0.10176275 0.25050627 0.30346005 -2319.3367 0 164290 -2319.3367 -2319.3367 0.058775701 0.070588781 0.096186185 0.0095521385 -2319.3367 0 Loop time of 1.20627 on 1 procs for 583 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 = -2319.18999374 -2319.33672078 -2319.33672078 Force two-norm initial, final = 23.8464 0.000164496 Force max component initial, final = 22.2307 0.00010386 Final line search alpha, max atom move = 1 0.00010386 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79446 | 0.79446 | 0.79446 | 0.0 | 65.86 Neigh | 0.26656 | 0.26656 | 0.26656 | 0.0 | 22.10 Comm | 0.048778 | 0.048778 | 0.048778 | 0.0 | 4.04 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.06 Other | | 0.09557 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 238 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164290 -2317.3474 -2317.3474 9230.3319 3012.361 -1638.1672 26316.802 -2317.3474 0 164300 -2317.5265 -2317.5265 4426.314 -631.19407 9588.1387 4321.9975 -2317.5265 0 164400 -2317.57 -2317.57 -88.753941 -56.079675 -104.7917 -105.39044 -2317.57 0 164500 -2317.5711 -2317.5711 -2.8975261 28.47592 13.363237 -50.531735 -2317.5711 0 164600 -2317.5711 -2317.5711 -62.853257 -181.5559 20.873995 -27.877863 -2317.5711 0 164700 -2317.5711 -2317.5711 0.70218547 -0.22416889 0.0025859165 2.3281394 -2317.5711 0 164800 -2317.5711 -2317.5711 -1.9065145 -0.80746689 -2.5299408 -2.3821359 -2317.5711 0 164900 -2317.5711 -2317.5711 0.18028012 0.17098835 0.14772386 0.22212815 -2317.5711 0 165000 -2317.5711 -2317.5711 0.080784206 -0.007440033 0.13951925 0.11027341 -2317.5711 0 165053 -2317.5711 -2317.5711 -0.023136 -0.15829964 0.013668405 0.075223235 -2317.5711 0 Loop time of 1.55588 on 1 procs for 763 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 = -2317.34739584 -2317.57110256 -2317.57110256 Force two-norm initial, final = 29.8915 0.000193684 Force max component initial, final = 28.414 0.000171021 Final line search alpha, max atom move = 1 0.000171021 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0656 | 1.0656 | 1.0656 | 0.0 | 68.49 Neigh | 0.30232 | 0.30232 | 0.30232 | 0.0 | 19.43 Comm | 0.060995 | 0.060995 | 0.060995 | 0.0 | 3.92 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.05 Other | | 0.1259 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 272 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165053 -2315.4581 -2315.4581 9766.4567 1652.7314 -911.44458 28558.083 -2315.4581 0 165100 -2315.7062 -2315.7062 -568.70582 390.54571 -1575.4057 -521.2575 -2315.7062 0 165200 -2315.7148 -2315.7148 -731.20319 -677.02636 -342.22192 -1174.3613 -2315.7148 0 165300 -2315.7149 -2315.7149 -14.837197 -18.958376 -14.730748 -10.822467 -2315.7149 0 165400 -2315.7149 -2315.7149 0.7108334 1.7105785 -2.4778201 2.8997417 -2315.7149 0 165500 -2315.7149 -2315.7149 -2.407713 -10.515319 3.3519474 -0.059767212 -2315.7149 0 165600 -2315.7149 -2315.7149 0.20223428 -0.13850198 0.6659023 0.079302512 -2315.7149 0 165700 -2315.7149 -2315.7149 0.038170555 0.16391736 -0.1752825 0.12587681 -2315.7149 0 165800 -2315.7149 -2315.7149 1.0247524e-05 0.00010349352 -4.8076712e-05 -2.4674233e-05 -2315.7149 0 165844 -2315.7149 -2315.7149 5.8759902e-06 7.5684714e-06 8.3216321e-06 1.737867e-06 -2315.7149 0 Loop time of 1.42007 on 1 procs for 791 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.45812258 -2315.71494124 -2315.71494124 Force two-norm initial, final = 32.2488 2.10124e-08 Force max component initial, final = 30.8505 8.9947e-09 Final line search alpha, max atom move = 1 8.9947e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9932 | 0.9932 | 0.9932 | 0.0 | 69.94 Neigh | 0.25828 | 0.25828 | 0.25828 | 0.0 | 18.19 Comm | 0.05409 | 0.05409 | 0.05409 | 0.0 | 3.81 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 0.10 Other | | 0.113 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 235 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165844 -2313.6678 -2313.6678 9490.068 406.51648 -411.51752 28475.205 -2313.6678 0 165900 -2313.9128 -2313.9128 996.73434 1949.3041 102.35814 938.54081 -2313.9128 0 166000 -2313.9181 -2313.9181 132.30588 35.638117 230.79642 130.48309 -2313.9181 0 166100 -2313.9183 -2313.9183 2.5201513 22.075948 -9.3905448 -5.124949 -2313.9183 0 166200 -2313.9183 -2313.9183 -9.0194933 -10.490331 -10.666903 -5.9012459 -2313.9183 0 166300 -2313.9184 -2313.9184 -0.64289899 -1.8408518 -0.89860112 0.81075592 -2313.9184 0 166400 -2313.9184 -2313.9184 -1.1159235 -0.95539659 -0.76415576 -1.6282182 -2313.9184 0 166449 -2313.9184 -2313.9184 -0.10538001 -0.33555304 -0.55232633 0.57173933 -2313.9184 0 Loop time of 1.23875 on 1 procs for 605 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 = -2313.66784697 -2313.91835445 -2313.91835445 Force two-norm initial, final = 32.0794 0.000979052 Force max component initial, final = 30.7793 0.000617962 Final line search alpha, max atom move = 1 0.000617962 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79466 | 0.79466 | 0.79466 | 0.0 | 64.15 Neigh | 0.29749 | 0.29749 | 0.29749 | 0.0 | 24.02 Comm | 0.050035 | 0.050035 | 0.050035 | 0.0 | 4.04 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.05 Other | | 0.09575 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 267 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166449 -2312.0486 -2312.0486 8864.7812 -224.49951 -113.06678 26931.91 -2312.0486 0 166500 -2312.257 -2312.257 -236.52946 -75.255004 -283.66523 -350.66815 -2312.257 0 166600 -2312.2673 -2312.2673 -50.733336 -31.233362 -32.227744 -88.738902 -2312.2673 0 166700 -2312.2688 -2312.2688 -16.97206 -55.295141 -28.209946 32.588908 -2312.2688 0 166800 -2312.2688 -2312.2688 2.0754734 2.7295447 2.8603027 0.63657267 -2312.2688 0 166900 -2312.2688 -2312.2688 3.4578655 2.4087646 10.335623 -2.3707908 -2312.2688 0 167000 -2312.2688 -2312.2688 0.1772161 -0.1763538 0.17828644 0.52971566 -2312.2688 0 167100 -2312.2688 -2312.2688 0.17076311 0.097613247 0.058200977 0.35647511 -2312.2688 0 167200 -2312.2688 -2312.2688 0.043789358 0.14285164 -0.0322858 0.020802233 -2312.2688 0 167233 -2312.2688 -2312.2688 0.0096279278 0.029546944 -0.0016782714 0.0010151107 -2312.2688 0 Loop time of 1.46755 on 1 procs for 784 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 = -2312.04864264 -2312.26880682 -2312.26880682 Force two-norm initial, final = 30.3084 3.24545e-05 Force max component initial, final = 29.1287 3.1979e-05 Final line search alpha, max atom move = 1 3.1979e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0023 | 1.0023 | 1.0023 | 0.0 | 68.30 Neigh | 0.28447 | 0.28447 | 0.28447 | 0.0 | 19.38 Comm | 0.05867 | 0.05867 | 0.05867 | 0.0 | 4.00 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.06 Other | | 0.121 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 265 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167233 -2310.626 -2310.626 7909.8826 -731.18648 17.703158 24443.131 -2310.626 0 167300 -2310.8027 -2310.8027 -331.16523 -676.71048 -795.57891 478.79369 -2310.8027 0 167400 -2310.8063 -2310.8063 -48.775851 -3.9037241 -95.710704 -46.713126 -2310.8063 0 167500 -2310.8064 -2310.8064 6.7826268 6.9308488 1.0640351 12.352997 -2310.8064 0 167600 -2310.8064 -2310.8064 2.7380104 1.8709677 3.3550961 2.9879674 -2310.8064 0 167700 -2310.8064 -2310.8064 -0.67857576 -1.2441236 -1.5960333 0.8044296 -2310.8064 0 167800 -2310.8064 -2310.8064 -0.30335603 -0.22638071 0.43146573 -1.1151531 -2310.8064 0 167900 -2310.8064 -2310.8064 -0.30721694 0.32134494 -0.73903454 -0.50396123 -2310.8064 0 168000 -2310.8064 -2310.8064 0.0014555413 0.0053077395 -0.004500034 0.0035589183 -2310.8064 0 168100 -2310.8064 -2310.8064 1.2643905e-05 4.9343858e-05 1.0248223e-05 -2.1660367e-05 -2310.8064 0 168153 -2310.8064 -2310.8064 -2.2101476e-06 -5.8750312e-06 7.3609347e-06 -8.1163463e-06 -2310.8064 0 Loop time of 1.64395 on 1 procs for 920 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 = -2310.62600228 -2310.8063647 -2310.8063647 Force two-norm initial, final = 27.4942 4.12713e-08 Force max component initial, final = 26.4524 8.78336e-09 Final line search alpha, max atom move = 1 8.78336e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.193 | 1.193 | 1.193 | 0.0 | 72.57 Neigh | 0.24245 | 0.24245 | 0.24245 | 0.0 | 14.75 Comm | 0.062947 | 0.062947 | 0.062947 | 0.0 | 3.83 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.06 Other | | 0.1444 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59543 ave 59543 max 59543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59543 Ave neighs/atom = 513.302 Neighbor list builds = 234 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168153 -2309.4088 -2309.4088 6861.2615 -925.27429 128.06563 21380.993 -2309.4088 0 168200 -2309.5419 -2309.5419 -310.14145 -527.98381 -459.383 56.942462 -2309.5419 0 168300 -2309.5469 -2309.5469 43.58081 52.17321 161.73882 -83.169597 -2309.5469 0 168400 -2309.5471 -2309.5471 51.839691 51.36914 -48.366644 152.51658 -2309.5471 0 168500 -2309.5471 -2309.5471 4.3399822 11.345191 -1.6830513 3.3578068 -2309.5471 0 168600 -2309.5471 -2309.5471 5.9065908 8.6406253 -2.8823112 11.961458 -2309.5471 0 168700 -2309.5471 -2309.5471 0.046424825 3.2416762 0.83949732 -3.941899 -2309.5471 0 168800 -2309.5471 -2309.5471 0.28697217 1.1989262 -0.28107484 -0.056934839 -2309.5471 0 168900 -2309.5471 -2309.5471 0.019000324 -0.035439542 0.0077382607 0.084702253 -2309.5471 0 169000 -2309.5471 -2309.5471 -0.0013227256 0.0010351419 -0.004266796 -0.00073652257 -2309.5471 0 169055 -2309.5471 -2309.5471 4.8446513e-05 -3.0066882e-05 -0.00054886168 0.0007242681 -2309.5471 0 Loop time of 1.62235 on 1 procs for 902 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.40880861 -2309.54713117 -2309.54713117 Force two-norm initial, final = 24.051 1.02598e-06 Force max component initial, final = 23.1513 7.84231e-07 Final line search alpha, max atom move = 1 7.84231e-07 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1267 | 1.1267 | 1.1267 | 0.0 | 69.45 Neigh | 0.29873 | 0.29873 | 0.29873 | 0.0 | 18.41 Comm | 0.063393 | 0.063393 | 0.063393 | 0.0 | 3.91 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.06 Other | | 0.1324 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 296 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169055 -2308.3875 -2308.3875 5651.1812 -1183.6934 82.689051 18054.548 -2308.3875 0 169100 -2308.4838 -2308.4838 -1067.4662 -1707.8772 636.38849 -2130.9098 -2308.4838 0 169200 -2308.4876 -2308.4876 54.421778 31.83475 44.14543 87.285154 -2308.4876 0 169300 -2308.4877 -2308.4877 8.8926018 15.739237 0.57017358 10.368394 -2308.4877 0 169400 -2308.4877 -2308.4877 5.851735 -6.2080551 14.069797 9.693463 -2308.4877 0 169500 -2308.4877 -2308.4877 -0.62163539 0.013565397 -1.1558449 -0.72262669 -2308.4877 0 169600 -2308.4877 -2308.4877 -1.1918518 -0.88469279 -0.47175336 -2.2191092 -2308.4877 0 169700 -2308.4877 -2308.4877 -0.077811801 -0.27486201 -0.056388396 0.097815005 -2308.4877 0 169797 -2308.4877 -2308.4877 -0.003978633 -0.0044636695 -0.0033475799 -0.0041246496 -2308.4877 0 Loop time of 1.37869 on 1 procs for 742 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 = -2308.38749339 -2308.48769215 -2308.48769215 Force two-norm initial, final = 20.3313 1.06565e-05 Force max component initial, final = 19.5591 4.83793e-06 Final line search alpha, max atom move = 1 4.83793e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95993 | 0.95993 | 0.95993 | 0.0 | 69.63 Neigh | 0.25267 | 0.25267 | 0.25267 | 0.0 | 18.33 Comm | 0.053027 | 0.053027 | 0.053027 | 0.0 | 3.85 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.06 Other | | 0.1121 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 254 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169797 -2307.5531 -2307.5531 4612.0129 -1121.8663 105.30649 14852.599 -2307.5531 0 169800 -2307.5623 -2307.5623 5132.8662 1752.8817 835.4364 12810.28 -2307.5623 0 169900 -2307.6214 -2307.6214 92.235431 224.64089 -82.017509 134.08291 -2307.6214 0 170000 -2307.6216 -2307.6216 30.330724 15.527685 5.1290267 70.33546 -2307.6216 0 170100 -2307.6216 -2307.6216 17.884992 5.5504786 31.963213 16.141283 -2307.6216 0 170200 -2307.6216 -2307.6216 -0.36855143 -1.628317 -1.3238868 1.8465496 -2307.6216 0 170300 -2307.6216 -2307.6216 -0.088598318 1.0979058 2.1303009 -3.4940016 -2307.6216 0 170400 -2307.6216 -2307.6216 0.0014586522 0.0037139576 0.0024803081 -0.0018183091 -2307.6216 0 170500 -2307.6216 -2307.6216 0.0031679158 0.0054271303 0.001378501 0.0026981162 -2307.6216 0 170577 -2307.6216 -2307.6216 -1.1696628e-08 3.7354472e-07 -2.7486748e-08 -3.8114785e-07 -2307.6216 0 Loop time of 1.35367 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 = -2307.55311333 -2307.62163977 -2307.62163977 Force two-norm initial, final = 16.732 1.97141e-09 Force max component initial, final = 16.0972 4.13086e-10 Final line search alpha, max atom move = 1 4.13086e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9601 | 0.9601 | 0.9601 | 0.0 | 70.93 Neigh | 0.22946 | 0.22946 | 0.22946 | 0.0 | 16.95 Comm | 0.051934 | 0.051934 | 0.051934 | 0.0 | 3.84 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.06 Other | | 0.1112 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 228 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170577 -2306.8957 -2306.8957 3623.6036 -998.11411 124.25079 11744.674 -2306.8957 0 170600 -2306.9346 -2306.9346 26.76561 -148.4332 1298.3694 -1069.6394 -2306.9346 0 170700 -2306.9389 -2306.9389 -134.25673 -82.171928 -280.16871 -40.429552 -2306.9389 0 170800 -2306.939 -2306.939 -7.8352608 -9.0180445 -25.054488 10.56675 -2306.939 0 170900 -2306.939 -2306.939 -2.4027461 5.199184 1.8433497 -14.250772 -2306.939 0 171000 -2306.939 -2306.939 -1.6769189 6.323788 -7.3106874 -4.0438572 -2306.939 0 171100 -2306.939 -2306.939 -0.82051619 -0.62857359 -1.1096619 -0.72331308 -2306.939 0 171200 -2306.939 -2306.939 0.13991682 -0.044276678 0.17713602 0.28689112 -2306.939 0 171300 -2306.939 -2306.939 0.297989 -0.26345948 0.089719247 1.0677072 -2306.939 0 171400 -2306.939 -2306.939 0.045702265 0.06984751 -0.0038872211 0.071146505 -2306.939 0 171500 -2306.939 -2306.939 -3.0201868e-05 -0.0015513094 -0.00048264206 0.0019433459 -2306.939 0 171568 -2306.939 -2306.939 4.8859994e-05 0.00034759955 7.0944204e-05 -0.00027196377 -2306.939 0 Loop time of 1.83148 on 1 procs for 991 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.89567038 -2306.93902153 -2306.93902153 Force two-norm initial, final = 13.2364 4.8762e-07 Force max component initial, final = 12.7333 3.76979e-07 Final line search alpha, max atom move = 1 3.76979e-07 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3647 | 1.3647 | 1.3647 | 0.0 | 74.51 Neigh | 0.23193 | 0.23193 | 0.23193 | 0.0 | 12.66 Comm | 0.065253 | 0.065253 | 0.065253 | 0.0 | 3.56 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.06 Other | | 0.1683 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 224 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171568 -2306.4073 -2306.4073 2667.9689 -764.01982 101.41147 8666.515 -2306.4073 0 171600 -2306.4298 -2306.4298 -616.91932 203.18048 -1156.383 -897.55542 -2306.4298 0 171700 -2306.4315 -2306.4315 -19.841142 -2.1835751 -45.301823 -12.038027 -2306.4315 0 171800 -2306.4315 -2306.4315 -14.74612 3.4456008 -18.352625 -29.331337 -2306.4315 0 171900 -2306.4315 -2306.4315 2.2146144 0.74954424 3.6683228 2.2259762 -2306.4315 0 172000 -2306.4315 -2306.4315 1.501337 5.032757 0.86183695 -1.390583 -2306.4315 0 172100 -2306.4315 -2306.4315 0.26740369 -0.10614349 0.71820984 0.19014472 -2306.4315 0 172197 -2306.4315 -2306.4315 -0.049890968 -0.03601554 -0.070808607 -0.042848758 -2306.4315 0 Loop time of 1.18138 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 = -2306.40726735 -2306.43150856 -2306.43150856 Force two-norm initial, final = 9.77237 0.000140523 Force max component initial, final = 9.39877 7.68064e-05 Final line search alpha, max atom move = 1 7.68064e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81086 | 0.81086 | 0.81086 | 0.0 | 68.64 Neigh | 0.22586 | 0.22586 | 0.22586 | 0.0 | 19.12 Comm | 0.046517 | 0.046517 | 0.046517 | 0.0 | 3.94 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.06 Other | | 0.09729 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 222 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172197 -2306.081 -2306.081 1742.0488 -599.02337 29.05579 5796.1139 -2306.081 0 172200 -2306.0824 -2306.0824 1888.671 581.73955 204.34323 4879.9302 -2306.0824 0 172300 -2306.0919 -2306.0919 -87.448078 -68.086294 -311.2508 116.99286 -2306.0919 0 172400 -2306.0919 -2306.0919 -4.7608356 -2.3112471 -11.705585 -0.26567523 -2306.0919 0 172500 -2306.0919 -2306.0919 0.59064478 -0.13843227 1.2710769 0.63928975 -2306.0919 0 172600 -2306.0919 -2306.0919 -0.026146592 -0.23953736 -0.79885476 0.95995234 -2306.0919 0 172621 -2306.0919 -2306.0919 -0.20750529 -0.17740292 -0.71331333 0.26820037 -2306.0919 0 Loop time of 0.856684 on 1 procs for 424 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 = -2306.08101502 -2306.09192272 -2306.09192272 Force two-norm initial, final = 6.54125 0.000898672 Force max component initial, final = 6.28723 0.000773856 Final line search alpha, max atom move = 1 0.000773856 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58188 | 0.58188 | 0.58188 | 0.0 | 67.92 Neigh | 0.17208 | 0.17208 | 0.17208 | 0.0 | 20.09 Comm | 0.032955 | 0.032955 | 0.032955 | 0.0 | 3.85 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.06 Other | | 0.06915 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172621 -2305.9117 -2305.9117 909.16202 -220.28956 -12.470237 2960.2458 -2305.9117 0 172700 -2305.9146 -2305.9146 140.09682 124.4423 103.12033 192.72783 -2305.9146 0 172800 -2305.9147 -2305.9147 -7.6441607 -1.8904695 11.895319 -32.937332 -2305.9147 0 172900 -2305.9147 -2305.9147 -4.2689993 -5.2772107 -2.1194242 -5.410363 -2305.9147 0 173000 -2305.9147 -2305.9147 0.014099686 -0.11738796 0.12777469 0.031912333 -2305.9147 0 173009 -2305.9147 -2305.9147 -0.046214897 -0.029187823 -0.017101003 -0.092355866 -2305.9147 0 Loop time of 0.718561 on 1 procs for 388 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 = -2305.91172055 -2305.91467615 -2305.91467615 Force two-norm initial, final = 3.33565 0.000145403 Force max component initial, final = 3.21154 0.000100196 Final line search alpha, max atom move = 1 0.000100196 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49121 | 0.49121 | 0.49121 | 0.0 | 68.36 Neigh | 0.1441 | 0.1441 | 0.1441 | 0.0 | 20.05 Comm | 0.026999 | 0.026999 | 0.026999 | 0.0 | 3.76 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.06 Other | | 0.05573 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173009 -2305.8979 -2305.8979 140.824 72.741617 29.940405 319.78997 -2305.8979 0 173100 -2305.8979 -2305.8979 -14.750127 3.8695026 2.9510468 -51.070932 -2305.8979 0 173200 -2305.8979 -2305.8979 0.78771904 2.9023539 -0.068906541 -0.47029023 -2305.8979 0 173300 -2305.8979 -2305.8979 -0.012348595 0.018029833 0.0066683826 -0.061744001 -2305.8979 0 173324 -2305.8979 -2305.8979 -0.010879488 0.028712132 -0.091060689 0.029710092 -2305.8979 0 Loop time of 0.48901 on 1 procs for 315 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.89790437 -2305.89793663 -2305.89793663 Force two-norm initial, final = 0.367848 0.000128728 Force max component initial, final = 0.346964 9.87995e-05 Final line search alpha, max atom move = 1 9.87995e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3803 | 0.3803 | 0.3803 | 0.0 | 77.77 Neigh | 0.044611 | 0.044611 | 0.044611 | 0.0 | 9.12 Comm | 0.018399 | 0.018399 | 0.018399 | 0.0 | 3.76 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.07 Other | | 0.0453 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59511 ave 59511 max 59511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59511 Ave neighs/atom = 513.026 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 : 173324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173324 -2306.0389 -2306.0389 -690.62581 189.42772 18.630357 -2279.9355 -2306.0389 0 173400 -2306.0408 -2306.0408 -0.50689496 20.342968 -14.43732 -7.4263332 -2306.0408 0 173500 -2306.0408 -2306.0408 -2.5558768 1.5677412 -8.5342041 -0.7011675 -2306.0408 0 173600 -2306.0408 -2306.0408 0.0086792885 2.2023798 -0.90641157 -1.2699304 -2306.0408 0 173649 -2306.0408 -2306.0408 -0.16064163 -0.1879218 -0.28257936 -0.011423726 -2306.0408 0 Loop time of 0.607933 on 1 procs for 325 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.03894977 -2306.04079596 -2306.04079596 Force two-norm initial, final = 2.57269 0.000575533 Force max component initial, final = 2.4737 0.000306577 Final line search alpha, max atom move = 1 0.000306577 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39023 | 0.39023 | 0.39023 | 0.0 | 64.19 Neigh | 0.14558 | 0.14558 | 0.14558 | 0.0 | 23.95 Comm | 0.024923 | 0.024923 | 0.024923 | 0.0 | 4.10 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.06 Other | | 0.04678 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59519 Ave neighs/atom = 513.095 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173649 -2306.336 -2306.336 -1506.0497 477.52483 -61.218654 -4934.4552 -2306.336 0 173700 -2306.3442 -2306.3442 -216.25076 -533.02299 -56.697621 -59.031669 -2306.3442 0 173800 -2306.3445 -2306.3445 -0.34898605 6.1624837 16.703294 -23.912736 -2306.3445 0 173900 -2306.3445 -2306.3445 -12.434328 -23.54374 -2.4769851 -11.282258 -2306.3445 0 174000 -2306.3445 -2306.3445 -3.1953523 -5.5976142 -1.4008271 -2.5876155 -2306.3445 0 174100 -2306.3445 -2306.3445 0.25955155 0.23884498 0.58193014 -0.042120459 -2306.3445 0 174160 -2306.3445 -2306.3445 -0.057852401 -0.038386812 -0.16162842 0.026458029 -2306.3445 0 Loop time of 0.908683 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 = -2306.33604865 -2306.34451121 -2306.34451121 Force two-norm initial, final = 5.56405 0.000346562 Force max component initial, final = 5.35349 0.000175333 Final line search alpha, max atom move = 1 0.000175333 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60766 | 0.60766 | 0.60766 | 0.0 | 66.87 Neigh | 0.19271 | 0.19271 | 0.19271 | 0.0 | 21.21 Comm | 0.036266 | 0.036266 | 0.036266 | 0.0 | 3.99 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.06 Other | | 0.07142 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59511 ave 59511 max 59511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59511 Ave neighs/atom = 513.026 Neighbor list builds = 198 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174160 -2306.7938 -2306.7938 -2332.0474 576.70234 -93.725491 -7479.1192 -2306.7938 0 174200 -2306.8124 -2306.8124 -316.23235 -581.06934 -392.56897 24.94127 -2306.8124 0 174300 -2306.8136 -2306.8136 -65.166049 -19.872045 -79.658453 -95.967649 -2306.8136 0 174400 -2306.8137 -2306.8137 -42.409305 -64.892663 -22.204176 -40.131075 -2306.8137 0 174500 -2306.8137 -2306.8137 -1.1407258 -0.10415281 -1.9609584 -1.3570663 -2306.8137 0 174600 -2306.8137 -2306.8137 0.12475193 0.79402551 0.31681505 -0.73658477 -2306.8137 0 174700 -2306.8137 -2306.8137 0.025411589 -0.049977853 0.065151732 0.061060889 -2306.8137 0 174800 -2306.8137 -2306.8137 -5.2399071e-06 4.9489889e-05 -0.0001237366 5.852699e-05 -2306.8137 0 174900 -2306.8137 -2306.8137 -4.9479042e-07 -1.1709799e-06 -1.0291093e-06 7.157179e-07 -2306.8137 0 174940 -2306.8137 -2306.8137 -1.3825611e-08 -1.625626e-07 -3.3742644e-07 4.585122e-07 -2306.8137 0 Loop time of 1.28255 on 1 procs for 780 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.7938188 -2306.81368737 -2306.81368737 Force two-norm initial, final = 8.42087 6.82168e-10 Force max component initial, final = 8.11317 4.97379e-10 Final line search alpha, max atom move = 1 4.97379e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94121 | 0.94121 | 0.94121 | 0.0 | 73.39 Neigh | 0.18102 | 0.18102 | 0.18102 | 0.0 | 14.11 Comm | 0.048702 | 0.048702 | 0.048702 | 0.0 | 3.80 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.06 Other | | 0.1106 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 Neighbor list builds = 178 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174940 -2307.4202 -2307.4202 -3021.675 872.54015 -59.646995 -9877.9182 -2307.4202 0 175000 -2307.4544 -2307.4544 265.6991 257.84436 488.90167 50.351263 -2307.4544 0 175100 -2307.4559 -2307.4559 -4.5789184 -22.758994 23.332041 -14.309802 -2307.4559 0 175200 -2307.456 -2307.456 1.3753806 4.976956 -1.7482297 0.89741559 -2307.456 0 175300 -2307.456 -2307.456 -29.041606 -3.618116 -27.609498 -55.897205 -2307.456 0 175400 -2307.456 -2307.456 -1.1250808 -4.7867316 0.73738039 0.67410869 -2307.456 0 175500 -2307.456 -2307.456 -0.41338426 0.550133 -3.0997382 1.3094524 -2307.456 0 175600 -2307.456 -2307.456 0.20126603 0.22220314 0.15749902 0.22409595 -2307.456 0 175689 -2307.456 -2307.456 0.00068642442 0.0012169192 0.0012441427 -0.00040178863 -2307.456 0 Loop time of 1.30569 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 = -2307.42021706 -2307.45597739 -2307.45597739 Force two-norm initial, final = 11.1384 1.98395e-06 Force max component initial, final = 10.7131 1.34901e-06 Final line search alpha, max atom move = 1 1.34901e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90923 | 0.90923 | 0.90923 | 0.0 | 69.64 Neigh | 0.23631 | 0.23631 | 0.23631 | 0.0 | 18.10 Comm | 0.051728 | 0.051728 | 0.051728 | 0.0 | 3.96 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.06 Other | | 0.1075 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59415 ave 59415 max 59415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59415 Ave neighs/atom = 512.198 Neighbor list builds = 230 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175689 -2308.223 -2308.223 -3886.3495 881.55491 -145.35168 -12395.252 -2308.223 0 175700 -2308.2679 -2308.2679 -852.01305 -3865.2887 -1135.3755 2444.625 -2308.2679 0 175800 -2308.2798 -2308.2798 -250.07593 -430.52853 -43.542815 -276.15644 -2308.2798 0 175900 -2308.2801 -2308.2801 -5.6503123 -40.757641 21.30388 2.5028236 -2308.2801 0 176000 -2308.2801 -2308.2801 3.0400714 3.2988084 2.7966494 3.0247563 -2308.2801 0 176100 -2308.2801 -2308.2801 -1.2635491 -3.7356044 0.59546926 -0.65051206 -2308.2801 0 176200 -2308.2801 -2308.2801 -0.20614459 -0.17868811 -0.10488625 -0.3348594 -2308.2801 0 176234 -2308.2801 -2308.2801 0.01436739 0.011839517 0.024165991 0.0070966611 -2308.2801 0 Loop time of 1.04182 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.2229863 -2308.28010407 -2308.28010407 Force two-norm initial, final = 13.9573 0.000175239 Force max component initial, final = 13.4396 3.20217e-05 Final line search alpha, max atom move = 1 3.20217e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66983 | 0.66983 | 0.66983 | 0.0 | 64.29 Neigh | 0.24859 | 0.24859 | 0.24859 | 0.0 | 23.86 Comm | 0.042255 | 0.042255 | 0.042255 | 0.0 | 4.06 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.05 Other | | 0.08043 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59415 ave 59415 max 59415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59415 Ave neighs/atom = 512.198 Neighbor list builds = 247 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176234 -2309.2112 -2309.2112 -4700.0155 890.648 -140.31278 -14850.382 -2309.2112 0 176300 -2309.2921 -2309.2921 -145.24953 -192.49156 -190.98713 -52.269894 -2309.2921 0 176400 -2309.2947 -2309.2947 -26.998428 -15.232205 -25.323558 -40.439523 -2309.2947 0 176500 -2309.2947 -2309.2947 -47.850085 -20.925094 -40.669447 -81.955713 -2309.2947 0 176600 -2309.2947 -2309.2947 -0.9218272 -1.7583561 -2.1692184 1.1620928 -2309.2947 0 176654 -2309.2947 -2309.2947 0.65357055 -0.25524303 1.6471589 0.56879578 -2309.2947 0 Loop time of 0.806592 on 1 procs for 420 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.21122987 -2309.29470258 -2309.29470258 Force two-norm initial, final = 16.7101 0.00203912 Force max component initial, final = 16.0961 0.00178468 Final line search alpha, max atom move = 1 0.00178468 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50474 | 0.50474 | 0.50474 | 0.0 | 62.58 Neigh | 0.20771 | 0.20771 | 0.20771 | 0.0 | 25.75 Comm | 0.03331 | 0.03331 | 0.03331 | 0.0 | 4.13 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.05 Other | | 0.06032 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 206 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176654 -2310.3938 -2310.3938 -5490.7015 818.57374 -123.47884 -17167.199 -2310.3938 0 176700 -2310.5021 -2310.5021 200.99083 -865.54271 -76.718512 1545.2337 -2310.5021 0 176800 -2310.5077 -2310.5077 43.562251 0.54238082 44.60331 85.541062 -2310.5077 0 176900 -2310.5078 -2310.5078 8.5826697 24.01374 -0.53641976 2.2706885 -2310.5078 0 177000 -2310.5079 -2310.5079 -3.9831499 -3.6531459 -0.66787828 -7.6284256 -2310.5079 0 177100 -2310.5079 -2310.5079 -2.2178656 1.2512842 -8.4517743 0.54689342 -2310.5079 0 177200 -2310.5079 -2310.5079 1.3096851 1.5289398 2.5612883 -0.1611727 -2310.5079 0 177300 -2310.5079 -2310.5079 0.10197836 0.32382361 0.40484667 -0.42273519 -2310.5079 0 177400 -2310.5079 -2310.5079 0.29134011 1.0464426 -0.18645949 0.014037164 -2310.5079 0 177500 -2310.5079 -2310.5079 -0.011050235 0.021359855 -0.067633974 0.013123414 -2310.5079 0 177600 -2310.5079 -2310.5079 -0.0017706914 -0.0075018648 0.001875145 0.00031464552 -2310.5079 0 177700 -2310.5079 -2310.5079 0.00010887194 0.00026864247 -2.863145e-05 8.6604783e-05 -2310.5079 0 177779 -2310.5079 -2310.5079 1.5559825e-07 7.9629728e-07 3.313534e-06 -3.6430366e-06 -2310.5079 0 Loop time of 1.91171 on 1 procs for 1125 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.39376603 -2310.50785419 -2310.50785419 Force two-norm initial, final = 19.3107 5.46163e-09 Force max component initial, final = 18.5996 3.94703e-09 Final line search alpha, max atom move = 1 3.94703e-09 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3587 | 1.3587 | 1.3587 | 0.0 | 71.07 Neigh | 0.31228 | 0.31228 | 0.31228 | 0.0 | 16.34 Comm | 0.074754 | 0.074754 | 0.074754 | 0.0 | 3.91 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.06 Other | | 0.1645 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 308 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177779 -2311.7743 -2311.7743 -6235.955 637.77253 -40.970203 -19304.667 -2311.7743 0 177800 -2311.8999 -2311.8999 -2852.9907 -339.30288 -1742.4021 -6477.2671 -2311.8999 0 177900 -2311.9222 -2311.9222 -25.443567 -198.56188 66.108484 56.12269 -2311.9222 0 178000 -2311.9225 -2311.9225 -21.658327 -28.955145 -53.379619 17.359783 -2311.9225 0 178100 -2311.9226 -2311.9226 34.531287 49.064516 -11.444052 65.973398 -2311.9226 0 178200 -2311.9226 -2311.9226 -5.811375 -20.297972 23.214057 -20.350209 -2311.9226 0 178300 -2311.9226 -2311.9226 -5.1530192 -11.46372 1.7806 -5.7759376 -2311.9226 0 178400 -2311.9226 -2311.9226 -0.82741288 -2.7053104 -0.31205571 0.53512744 -2311.9226 0 178500 -2311.9226 -2311.9226 -0.002801114 0.070825979 -0.066884655 -0.012344666 -2311.9226 0 178600 -2311.9226 -2311.9226 -6.0619483e-06 -6.7746776e-05 9.3973053e-05 -4.4412121e-05 -2311.9226 0 178700 -2311.9226 -2311.9226 -1.1121906e-06 1.0575726e-06 -5.7352217e-06 1.3410773e-06 -2311.9226 0 178765 -2311.9226 -2311.9226 1.3119079e-07 9.9274661e-08 1.0035069e-07 1.9394703e-07 -2311.9226 0 Loop time of 1.71662 on 1 procs for 986 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 = -2311.77426057 -2311.92256521 -2311.92256521 Force two-norm initial, final = 21.7108 2.90738e-10 Force max component initial, final = 20.9054 2.10033e-10 Final line search alpha, max atom move = 1 2.10033e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2047 | 1.2047 | 1.2047 | 0.0 | 70.18 Neigh | 0.27157 | 0.27157 | 0.27157 | 0.0 | 15.82 Comm | 0.065443 | 0.065443 | 0.065443 | 0.0 | 3.81 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.06 Other | | 0.1737 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 277 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178765 -2313.3489 -2313.3489 -6947.0599 267.1212 33.927799 -21142.229 -2313.3489 0 178800 -2313.5195 -2313.5195 -1090.4276 -2224.7124 -520.18472 -526.38561 -2313.5195 0 178900 -2313.5302 -2313.5302 35.118925 19.126744 46.624344 39.605688 -2313.5302 0 179000 -2313.5303 -2313.5303 -217.6754 -94.950716 -291.86383 -266.21166 -2313.5303 0 179100 -2313.5303 -2313.5303 -4.4057435 1.9551321 -2.9275849 -12.244778 -2313.5303 0 179200 -2313.5303 -2313.5303 -0.62763662 2.3564088 -1.8190383 -2.4202804 -2313.5303 0 179300 -2313.5303 -2313.5303 -0.14992676 -0.067409409 -0.29609699 -0.086273872 -2313.5303 0 179400 -2313.5303 -2313.5303 -0.085640034 0.038492165 -0.15231959 -0.14309267 -2313.5303 0 179500 -2313.5303 -2313.5303 -0.0011876015 -0.0010531652 -0.0014836412 -0.001025998 -2313.5303 0 179600 -2313.5303 -2313.5303 6.067137e-06 7.8606078e-06 6.0597721e-06 4.281031e-06 -2313.5303 0 179700 -2313.5303 -2313.5303 -1.0895072e-07 -7.8588409e-08 -1.5180958e-07 -9.6454171e-08 -2313.5303 0 179725 -2313.5303 -2313.5303 2.2492697e-08 -3.4841816e-08 4.3601305e-08 5.8718601e-08 -2313.5303 0 Loop time of 1.79529 on 1 procs for 960 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 = -2313.34889803 -2313.53034587 -2313.53034587 Force two-norm initial, final = 23.7778 1.27384e-10 Force max component initial, final = 22.8831 6.35557e-11 Final line search alpha, max atom move = 1 6.35557e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3228 | 1.3228 | 1.3228 | 0.0 | 73.68 Neigh | 0.22702 | 0.22702 | 0.22702 | 0.0 | 12.65 Comm | 0.090636 | 0.090636 | 0.090636 | 0.0 | 5.05 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.06 Other | | 0.1536 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 230 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179725 -2315.0861 -2315.0861 -7529.5492 -292.1656 171.61485 -22468.097 -2315.0861 0 179800 -2315.2903 -2315.2903 -198.90872 -30.370585 142.61434 -708.96991 -2315.2903 0 179900 -2315.2955 -2315.2955 -91.673372 -375.93145 -28.648647 129.55998 -2315.2955 0 180000 -2315.2957 -2315.2957 -20.963161 -23.331395 -27.503706 -12.054381 -2315.2957 0 180100 -2315.2957 -2315.2957 3.9641222 1.177101 0.23609622 10.47917 -2315.2957 0 180200 -2315.2957 -2315.2957 -2.5313628 -3.1728258 -3.7454693 -0.6757932 -2315.2957 0 180300 -2315.2957 -2315.2957 0.052250563 -0.9650803 1.0360067 0.08582524 -2315.2957 0 180400 -2315.2957 -2315.2957 0.1763083 0.098568248 0.22235549 0.20800117 -2315.2957 0 180500 -2315.2957 -2315.2957 0.067133768 -0.1823888 0.27038692 0.11340318 -2315.2957 0 180600 -2315.2957 -2315.2957 -0.020243011 -0.042154279 -0.026757354 0.0081825992 -2315.2957 0 180700 -2315.2957 -2315.2957 -0.0016892658 -0.051966012 -0.0078107727 0.054708988 -2315.2957 0 180800 -2315.2957 -2315.2957 -0.00031198133 -0.0033996755 -0.0048889969 0.0073527284 -2315.2957 0 180900 -2315.2957 -2315.2957 -4.4088795e-05 0.00058880204 -0.00050314809 -0.00021792033 -2315.2957 0 181000 -2315.2957 -2315.2957 -5.3022649e-07 -9.2861828e-07 7.92164e-06 -8.5837012e-06 -2315.2957 0 181100 -2315.2957 -2315.2957 -1.2259839e-07 -6.2554037e-08 -1.8215483e-07 -1.230863e-07 -2315.2957 0 181105 -2315.2957 -2315.2957 8.3664537e-07 1.1584773e-06 7.6203183e-07 5.89427e-07 -2315.2957 0 Loop time of 2.70479 on 1 procs for 1380 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 = -2315.08606321 -2315.29574474 -2315.29574474 Force two-norm initial, final = 25.2787 1.64015e-09 Force max component initial, final = 24.3041 1.25223e-09 Final line search alpha, max atom move = 1 1.25223e-09 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9642 | 1.9642 | 1.9642 | 0.0 | 72.62 Neigh | 0.37984 | 0.37984 | 0.37984 | 0.0 | 14.04 Comm | 0.10514 | 0.10514 | 0.10514 | 0.0 | 3.89 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.01 Modify | 0.0016744 | 0.0016744 | 0.0016744 | 0.0 | 0.06 Other | | 0.2536 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 330 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181105 -2316.9242 -2316.9242 -7705.3415 -1085.2484 635.92848 -22666.704 -2316.9242 0 181200 -2317.1402 -2317.1402 -195.3591 -293.94526 -161.24481 -130.88724 -2317.1402 0 181300 -2317.1431 -2317.1431 -6.1271109 -11.521981 -2.0649508 -4.7944006 -2317.1431 0 181400 -2317.1432 -2317.1432 -10.009109 -10.326444 -22.604568 2.9036843 -2317.1432 0 181500 -2317.1432 -2317.1432 -0.0068581645 0.68907583 -0.32079008 -0.38886025 -2317.1432 0 181600 -2317.1432 -2317.1432 0.74611852 0.40140278 1.5847381 0.25221464 -2317.1432 0 181700 -2317.1432 -2317.1432 0.31202692 0.40626552 0.19152533 0.33828992 -2317.1432 0 181800 -2317.1432 -2317.1432 0.12408239 0.12652326 0.22692151 0.018802407 -2317.1432 0 181831 -2317.1432 -2317.1432 0.112522 0.055675058 0.14623689 0.13565406 -2317.1432 0 Loop time of 1.54671 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 = -2316.92420279 -2317.14317417 -2317.14317417 Force two-norm initial, final = 25.5628 0.000289874 Force max component initial, final = 24.5039 0.000158001 Final line search alpha, max atom move = 1 0.000158001 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0552 | 1.0552 | 1.0552 | 0.0 | 68.22 Neigh | 0.28805 | 0.28805 | 0.28805 | 0.0 | 18.62 Comm | 0.062275 | 0.062275 | 0.062275 | 0.0 | 4.03 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.06 Other | | 0.1401 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 244 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181831 -2318.7371 -2318.7371 -7502.2628 -2054.21 1138.6281 -21591.206 -2318.7371 0 181900 -2318.9331 -2318.9331 298.52975 214.27872 1244.623 -563.31244 -2318.9331 0 182000 -2318.9374 -2318.9374 45.089606 120.14433 -178.20289 193.32738 -2318.9374 0 182100 -2318.9375 -2318.9375 -6.9912209 -47.762543 -33.914807 60.703686 -2318.9375 0 182200 -2318.9375 -2318.9375 -2.5773115 11.984976 -23.020241 3.3033313 -2318.9375 0 182300 -2318.9375 -2318.9375 0.12337322 0.11468286 0.20182508 0.053611719 -2318.9375 0 182400 -2318.9375 -2318.9375 0.0067764487 0.0576087 0.038776226 -0.07605558 -2318.9375 0 182500 -2318.9375 -2318.9375 -0.0010388706 -0.02737175 0.033279976 -0.0090248373 -2318.9375 0 182600 -2318.9375 -2318.9375 -0.004523508 -0.0038613286 -0.0013736277 -0.0083355676 -2318.9375 0 182700 -2318.9375 -2318.9375 1.6250515e-06 1.8815187e-06 1.4359587e-06 1.557677e-06 -2318.9375 0 182736 -2318.9375 -2318.9375 -9.2417684e-08 -1.3210322e-07 -4.3434294e-08 -1.0171554e-07 -2318.9375 0 Loop time of 1.95544 on 1 procs for 905 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 = -2318.73709164 -2318.93749047 -2318.93749047 Force two-norm initial, final = 24.4588 2.12836e-10 Force max component initial, final = 23.3272 1.42632e-10 Final line search alpha, max atom move = 1 1.42632e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.338 | 1.338 | 1.338 | 0.0 | 68.42 Neigh | 0.36773 | 0.36773 | 0.36773 | 0.0 | 18.81 Comm | 0.077037 | 0.077037 | 0.077037 | 0.0 | 3.94 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.06 Other | | 0.1713 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 287 Dangerous builds = 176 Displacing atoms ... WARNING: Using '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) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182736 -2320.3373 -2320.3373 -6508.6287 -3148.4907 1965.5434 -18342.939 -2320.3373 0 182800 -2320.4786 -2320.4786 -90.227023 -21.051081 -175.20934 -74.420649 -2320.4786 0 182900 -2320.4825 -2320.4825 8.8772239 -41.171105 -48.364619 116.1674 -2320.4825 0 183000 -2320.4826 -2320.4826 16.966994 29.530303 -4.0388954 25.409574 -2320.4826 0 183100 -2320.4826 -2320.4826 -4.8593862 -0.26115439 -5.8844424 -8.4325618 -2320.4826 0 183200 -2320.4826 -2320.4826 -0.55229634 -0.84946462 -0.77332096 -0.034103447 -2320.4826 0 183300 -2320.4826 -2320.4826 0.32797575 0.39264772 0.40982532 0.18145422 -2320.4826 0 183400 -2320.4826 -2320.4826 -0.042189339 -0.043643834 0.10038774 -0.18331192 -2320.4826 0 183500 -2320.4826 -2320.4826 0.00013195216 -0.0022170407 0.0028946703 -0.00028177304 -2320.4826 0 183600 -2320.4826 -2320.4826 -0.0006641218 -0.0038352816 -0.00039412306 0.0022370393 -2320.4826 0 183700 -2320.4826 -2320.4826 5.0183854e-05 5.4013247e-05 5.2300465e-05 4.423785e-05 -2320.4826 0 183779 -2320.4826 -2320.4826 7.2807384e-06 9.0155971e-06 5.763231e-06 7.0633872e-06 -2320.4826 0 Loop time of 2.10288 on 1 procs for 1043 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.33730152 -2320.48257171 -2320.48257171 Force two-norm initial, final = 21.0715 1.38795e-08 Force max component initial, final = 19.8068 9.73036e-09 Final line search alpha, max atom move = 1 9.73036e-09 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4875 | 1.4875 | 1.4875 | 0.0 | 70.74 Neigh | 0.33715 | 0.33715 | 0.33715 | 0.0 | 16.03 Comm | 0.083155 | 0.083155 | 0.083155 | 0.0 | 3.95 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.06 Other | | 0.1935 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 280 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183779 -2321.4875 -2321.4875 -4690.436 -4228.5025 3039.3126 -12882.118 -2321.4875 0 183800 -2321.5487 -2321.5487 347.10245 3275.0469 -3297.0331 1063.2936 -2321.5487 0 183900 -2321.5578 -2321.5578 278.61403 1127.2619 284.19369 -575.6135 -2321.5578 0 184000 -2321.5585 -2321.5585 1.2400382 -2.1680604 1.8348416 4.0533335 -2321.5585 0 184100 -2321.5585 -2321.5585 -10.211405 -29.269059 5.0426825 -6.4078377 -2321.5585 0 184200 -2321.5585 -2321.5585 0.22633908 0.42665364 -0.026730585 0.27909418 -2321.5585 0 184300 -2321.5585 -2321.5585 0.10589186 0.16460102 -0.03572029 0.18879484 -2321.5585 0 184319 -2321.5585 -2321.5585 -0.29193822 -0.6762601 -0.17089153 -0.028663036 -2321.5585 0 Loop time of 1.12168 on 1 procs for 540 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 = -2321.48753669 -2321.55851997 -2321.55851997 Force two-norm initial, final = 15.5826 0.000785675 Force max component initial, final = 13.9039 0.000729721 Final line search alpha, max atom move = 1 0.000729721 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73178 | 0.73178 | 0.73178 | 0.0 | 65.24 Neigh | 0.25123 | 0.25123 | 0.25123 | 0.0 | 22.40 Comm | 0.045895 | 0.045895 | 0.045895 | 0.0 | 4.09 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.06 Other | | 0.09197 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 210 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184319 -2322.0096 -2322.0096 -2145.4581 -5022.9969 4231.8832 -5645.2606 -2322.0096 0 184400 -2322.0232 -2322.0232 -491.59798 -139.6492 -1095.3019 -239.84282 -2322.0232 0 184500 -2322.0235 -2322.0235 -9.3945659 1.9252287 -21.734959 -8.3739674 -2322.0235 0 184600 -2322.0235 -2322.0235 -0.14628842 -11.652862 20.447143 -9.2331471 -2322.0235 0 184700 -2322.0235 -2322.0235 -0.29581306 -0.10245905 0.25327331 -1.0382535 -2322.0235 0 184800 -2322.0235 -2322.0235 0.44084233 0.55179732 0.49533527 0.27539439 -2322.0235 0 184900 -2322.0235 -2322.0235 0.036559392 -0.2741254 0.2758166 0.10798698 -2322.0235 0 185000 -2322.0235 -2322.0235 0.087969227 -0.0053766761 0.14902896 0.1202554 -2322.0235 0 185100 -2322.0235 -2322.0235 -0.010792693 -0.0049747156 -0.011189281 -0.016214083 -2322.0235 0 185200 -2322.0235 -2322.0235 1.4081678e-06 -4.618754e-06 2.1478927e-05 -1.263567e-05 -2322.0235 0 185287 -2322.0235 -2322.0235 -1.5718377e-06 -2.0358652e-06 -3.2513091e-06 5.7166115e-07 -2322.0235 0 Loop time of 1.6363 on 1 procs for 968 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 = -2322.00961324 -2322.02346297 -2322.02346297 Force two-norm initial, final = 9.52816 4.23131e-09 Force max component initial, final = 6.09112 3.5069e-09 Final line search alpha, max atom move = 1 3.5069e-09 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2311 | 1.2311 | 1.2311 | 0.0 | 75.24 Neigh | 0.1878 | 0.1878 | 0.1878 | 0.0 | 11.48 Comm | 0.062381 | 0.062381 | 0.062381 | 0.0 | 3.81 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.06 Other | | 0.1537 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 176 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185287 -2321.8855 -2321.8855 606.03827 -5121.9935 5093.7281 1846.3802 -2321.8855 0 185300 -2321.8879 -2321.8879 46.20405 63.648475 58.639768 16.323908 -2321.8879 0 185400 -2321.8881 -2321.8881 6.4936546 -7.6319737 -6.9768149 34.089752 -2321.8881 0 185500 -2321.8881 -2321.8881 -0.44518211 -0.4439028 -0.4284284 -0.46321514 -2321.8881 0 185600 -2321.8881 -2321.8881 1.759521 2.8787959 1.3521355 1.0476316 -2321.8881 0 185700 -2321.8881 -2321.8881 0.27252192 0.35733203 0.15730112 0.30293262 -2321.8881 0 185800 -2321.8881 -2321.8881 0.014337623 0.0073506566 -0.0087673481 0.044429559 -2321.8881 0 185900 -2321.8881 -2321.8881 6.2972544e-05 0.00031483612 -0.00020946498 8.3546492e-05 -2321.8881 0 186000 -2321.8881 -2321.8881 -9.8253518e-06 -0.0001894726 0.00011294302 4.7053524e-05 -2321.8881 0 186039 -2321.8881 -2321.8881 -3.5140446e-07 -3.2564679e-07 -3.7632377e-07 -3.5224282e-07 -2321.8881 0 Loop time of 1.49823 on 1 procs for 752 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 = -2321.8855454 -2321.88814185 -2321.88814185 Force two-norm initial, final = 8.06689 1.29018e-09 Force max component initial, final = 5.5258 4.05918e-10 Final line search alpha, max atom move = 1 4.05918e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2084 | 1.2084 | 1.2084 | 0.0 | 80.66 Neigh | 0.10211 | 0.10211 | 0.10211 | 0.0 | 6.82 Comm | 0.056381 | 0.056381 | 0.056381 | 0.0 | 3.76 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.06 Other | | 0.1302 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59850 ave 59850 max 59850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59850 Ave neighs/atom = 515.948 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 : 186039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186039 -2321.1631 -2321.1631 3420.9926 722.10636 366.34022 9174.5313 -2321.1631 0 186100 -2321.1934 -2321.1934 -480.63562 98.117678 -1096.2731 -443.75144 -2321.1934 0 186200 -2321.1942 -2321.1942 -236.65622 -223.38095 -268.08178 -218.50594 -2321.1942 0 186300 -2321.1943 -2321.1943 -24.979958 -10.487322 -37.75962 -26.692932 -2321.1943 0 186400 -2321.1943 -2321.1943 3.1231058 2.8825722 3.4442693 3.042476 -2321.1943 0 186500 -2321.1943 -2321.1943 -0.67440575 -1.6482058 0.89700528 -1.2720167 -2321.1943 0 186600 -2321.1943 -2321.1943 0.094816629 0.13240574 0.076595082 0.075449061 -2321.1943 0 186700 -2321.1943 -2321.1943 -0.044748796 -0.15069311 0.10277075 -0.086324026 -2321.1943 0 186800 -2321.1943 -2321.1943 0.11541106 0.141014 0.058895966 0.14632322 -2321.1943 0 186900 -2321.1943 -2321.1943 0.00044151136 0.0018247523 0.0039582267 -0.0044584449 -2321.1943 0 187000 -2321.1943 -2321.1943 -0.0091574023 -0.011605402 -0.005111314 -0.010755491 -2321.1943 0 187100 -2321.1943 -2321.1943 -1.3266586e-05 -0.000114668 4.6569467e-05 2.8298774e-05 -2321.1943 0 187200 -2321.1943 -2321.1943 -1.793705e-09 -2.3287404e-08 7.6696643e-08 -5.8790354e-08 -2321.1943 0 187213 -2321.1943 -2321.1943 3.422373e-07 3.2801323e-07 4.0455183e-07 2.9414684e-07 -2321.1943 0 Loop time of 1.97648 on 1 procs for 1174 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 = -2321.16314918 -2321.19427652 -2321.19427652 Force two-norm initial, final = 10.3864 6.84635e-10 Force max component initial, final = 9.89819 4.36563e-10 Final line search alpha, max atom move = 1 4.36563e-10 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4517 | 1.4517 | 1.4517 | 0.0 | 73.45 Neigh | 0.27034 | 0.27034 | 0.27034 | 0.0 | 13.68 Comm | 0.077018 | 0.077018 | 0.077018 | 0.0 | 3.90 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.06 Other | | 0.1759 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 260 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187213 -2320.4571 -2320.4571 3274.1073 -4412.5637 4869.3268 9365.5587 -2320.4571 0 187300 -2320.4903 -2320.4903 510.23934 1085.3703 -290.48418 735.8319 -2320.4903 0 187400 -2320.491 -2320.491 -35.18815 -44.359776 -54.884222 -6.3204514 -2320.491 0 187500 -2320.491 -2320.491 1.8721063 0.21617669 6.4501287 -1.0499865 -2320.491 0 187600 -2320.491 -2320.491 0.44329544 2.7813325 -4.3197963 2.8683501 -2320.491 0 187700 -2320.491 -2320.491 -0.016156525 0.19438568 -0.31147584 0.068620586 -2320.491 0 187800 -2320.491 -2320.491 0.00033981754 -0.024450336 -0.0053709595 0.030840748 -2320.491 0 187900 -2320.491 -2320.491 -0.0054404847 -0.020179464 -0.01982927 0.023687279 -2320.491 0 188000 -2320.491 -2320.491 -6.3215312e-06 -1.3188747e-06 -1.4722072e-05 -2.9236464e-06 -2320.491 0 188100 -2320.491 -2320.491 -1.8821481e-07 -1.0084627e-07 -2.7261421e-07 -1.9118396e-07 -2320.491 0 188200 -2320.491 -2320.491 -1.710428e-08 6.2275092e-09 -4.0525003e-08 -1.7015346e-08 -2320.491 0 188245 -2320.491 -2320.491 1.2865552e-08 -3.3144483e-09 3.3498075e-08 8.4130305e-09 -2320.491 0 Loop time of 1.69671 on 1 procs for 1032 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.45712221 -2320.49098299 -2320.49098299 Force two-norm initial, final = 12.7361 4.66593e-11 Force max component initial, final = 10.1063 3.61487e-11 Final line search alpha, max atom move = 1 3.61487e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2663 | 1.2663 | 1.2663 | 0.0 | 74.63 Neigh | 0.21245 | 0.21245 | 0.21245 | 0.0 | 12.52 Comm | 0.065511 | 0.065511 | 0.065511 | 0.0 | 3.86 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.06 Other | | 0.1512 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 203 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188245 -2319.547 -2319.547 4400.5058 -3785.7883 4697.661 12289.645 -2319.547 0 188300 -2319.5998 -2319.5998 -83.699708 32.437125 65.217512 -348.75376 -2319.5998 0 188400 -2319.6011 -2319.6011 58.615123 123.29658 -7.1446572 59.693448 -2319.6011 0 188500 -2319.6012 -2319.6012 -2.5822142 24.024238 -18.658635 -13.112245 -2319.6012 0 188600 -2319.6012 -2319.6012 -1.1560527 -1.1037798 -1.3421341 -1.0222443 -2319.6012 0 188700 -2319.6012 -2319.6012 0.8491409 1.4445217 1.5895316 -0.48663065 -2319.6012 0 188800 -2319.6012 -2319.6012 0.781713 0.65677172 0.55673581 1.1316315 -2319.6012 0 188900 -2319.6012 -2319.6012 0.55746507 0.41995552 0.48679099 0.7656487 -2319.6012 0 189000 -2319.6012 -2319.6012 0.080453349 0.24347007 0.38101625 -0.38312627 -2319.6012 0 189100 -2319.6012 -2319.6012 -0.0046909969 0.014678983 -0.012354427 -0.016397546 -2319.6012 0 189200 -2319.6012 -2319.6012 -0.0013669886 0.0017538908 -0.0050399757 -0.0008148808 -2319.6012 0 189300 -2319.6012 -2319.6012 -0.00017596231 -0.0036650337 0.00025789637 0.0028792504 -2319.6012 0 189338 -2319.6012 -2319.6012 2.296464e-07 -3.2112879e-05 -2.3594119e-05 5.6395937e-05 -2319.6012 0 Loop time of 1.86418 on 1 procs for 1093 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.54699978 -2319.60122225 -2319.60122225 Force two-norm initial, final = 15.3097 8.30824e-08 Force max component initial, final = 13.2642 6.08645e-08 Final line search alpha, max atom move = 1 6.08645e-08 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4081 | 1.4081 | 1.4081 | 0.0 | 75.54 Neigh | 0.21384 | 0.21384 | 0.21384 | 0.0 | 11.47 Comm | 0.070589 | 0.070589 | 0.070589 | 0.0 | 3.79 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.06 Other | | 0.1702 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 212 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189338 -2318.63 -2318.63 4506.7121 -3260.7129 4168.9751 12611.874 -2318.63 0 189400 -2318.6853 -2318.6853 334.80079 746.01928 -724.72525 983.10835 -2318.6853 0 189500 -2318.6871 -2318.6871 55.636014 6.9480989 101.32419 58.635753 -2318.6871 0 189600 -2318.6871 -2318.6871 -4.1032686 -5.0269114 -5.6897975 -1.5930968 -2318.6871 0 189700 -2318.6871 -2318.6871 -5.7950262 -11.878366 -5.2135679 -0.29314458 -2318.6871 0 189800 -2318.6871 -2318.6871 0.25642094 0.29799238 0.14788097 0.32338948 -2318.6871 0 189900 -2318.6871 -2318.6871 0.082798088 0.20962451 -0.01634067 0.055110425 -2318.6871 0 189972 -2318.6871 -2318.6871 0.0069431926 0.0073512437 0.042533983 -0.029055649 -2318.6871 0 Loop time of 1.26889 on 1 procs for 634 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 = -2318.63001591 -2318.68709957 -2318.68709957 Force two-norm initial, final = 15.3324 7.10449e-05 Force max component initial, final = 13.6156 4.59282e-05 Final line search alpha, max atom move = 1 4.59282e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83431 | 0.83431 | 0.83431 | 0.0 | 65.75 Neigh | 0.27788 | 0.27788 | 0.27788 | 0.0 | 21.90 Comm | 0.051643 | 0.051643 | 0.051643 | 0.0 | 4.07 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.06 Other | | 0.1042 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59804 ave 59804 max 59804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59804 Ave neighs/atom = 515.552 Neighbor list builds = 247 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189972 -2317.8072 -2317.8072 4111.672 -2672.4239 3449.942 11557.498 -2317.8072 0 190000 -2317.8498 -2317.8498 -80.053895 -370.71049 -1003.4768 1134.0256 -2317.8498 0 190100 -2317.8543 -2317.8543 0.62215732 -47.139699 26.076227 22.929945 -2317.8543 0 190200 -2317.8544 -2317.8544 -3.8535274 -1.6162391 -8.1235532 -1.8207898 -2317.8544 0 190300 -2317.8544 -2317.8544 1.8725204 -0.63574641 1.5563309 4.6969766 -2317.8544 0 190400 -2317.8544 -2317.8544 -1.3994282 -0.35927398 -1.9149475 -1.9240631 -2317.8544 0 190500 -2317.8544 -2317.8544 -0.40494846 -0.40706196 -0.47708758 -0.33069584 -2317.8544 0 190600 -2317.8544 -2317.8544 -0.021619895 -0.1183798 -0.27657295 0.33009306 -2317.8544 0 190700 -2317.8544 -2317.8544 0.0020495848 0.0020656424 0.0018101778 0.0022729341 -2317.8544 0 190800 -2317.8544 -2317.8544 -2.309688e-07 -2.2737141e-06 3.5655183e-07 1.2242559e-06 -2317.8544 0 190821 -2317.8544 -2317.8544 1.8963646e-07 2.2956154e-07 2.012315e-07 1.3811635e-07 -2317.8544 0 Loop time of 1.57186 on 1 procs for 849 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 = -2317.80716877 -2317.85439319 -2317.85439319 Force two-norm initial, final = 13.8592 3.84374e-10 Force max component initial, final = 12.4808 2.47988e-10 Final line search alpha, max atom move = 1 2.47988e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.135 | 1.135 | 1.135 | 0.0 | 72.21 Neigh | 0.22711 | 0.22711 | 0.22711 | 0.0 | 14.45 Comm | 0.059078 | 0.059078 | 0.059078 | 0.0 | 3.76 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.06 Other | | 0.1494 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 221 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190821 -2317.1317 -2317.1317 3460.096 -2006.275 2721.9159 9664.647 -2317.1317 0 190900 -2317.1638 -2317.1638 -38.808521 -32.409353 -41.45348 -42.562731 -2317.1638 0 191000 -2317.1644 -2317.1644 18.201699 26.829672 2.9258696 24.849556 -2317.1644 0 191100 -2317.1644 -2317.1644 -2.7651096 0.29917439 -4.8150466 -3.7794564 -2317.1644 0 191200 -2317.1644 -2317.1644 -0.072444247 0.048587179 -0.09079269 -0.17512723 -2317.1644 0 191300 -2317.1644 -2317.1644 -0.091601958 -0.083152452 -0.079436879 -0.11221654 -2317.1644 0 191400 -2317.1644 -2317.1644 -0.00056497069 0.029574921 -0.043773733 0.012503899 -2317.1644 0 191500 -2317.1644 -2317.1644 -0.013433267 0.083725818 -0.0755152 -0.048510419 -2317.1644 0 191520 -2317.1644 -2317.1644 0.016548462 0.075684004 0.0055076232 -0.03154624 -2317.1644 0 Loop time of 1.33409 on 1 procs for 699 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 = -2317.1316857 -2317.16438132 -2317.16438132 Force two-norm initial, final = 11.4852 0.000103913 Force max component initial, final = 10.4394 8.17743e-05 Final line search alpha, max atom move = 1 8.17743e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98576 | 0.98576 | 0.98576 | 0.0 | 73.89 Neigh | 0.17384 | 0.17384 | 0.17384 | 0.0 | 13.03 Comm | 0.050686 | 0.050686 | 0.050686 | 0.0 | 3.80 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.06 Other | | 0.1228 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59740 ave 59740 max 59740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59740 Ave neighs/atom = 515 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191520 -2316.6338 -2316.6338 2578.2055 -1386.2708 1956.6093 7164.2779 -2316.6338 0 191600 -2316.6517 -2316.6517 32.815521 39.465044 42.595885 16.385635 -2316.6517 0 191700 -2316.652 -2316.652 -14.536428 79.706797 -108.31268 -15.003399 -2316.652 0 191800 -2316.652 -2316.652 -1.3557491 -6.984802 0.57919949 2.3383551 -2316.652 0 191900 -2316.652 -2316.652 -2.7274789 -4.5233726 -0.8452803 -2.8137836 -2316.652 0 192000 -2316.652 -2316.652 0.080055652 0.28742135 -0.45331457 0.40606017 -2316.652 0 192100 -2316.652 -2316.652 -0.018663425 0.1307591 -0.1114546 -0.075294771 -2316.652 0 192200 -2316.652 -2316.652 0.049854162 0.025667374 0.08997111 0.033924003 -2316.652 0 192300 -2316.652 -2316.652 0.0018558421 -0.0025564919 0.0072174619 0.00090655611 -2316.652 0 192400 -2316.652 -2316.652 2.6599526e-06 2.4586873e-06 2.5263739e-06 2.9947967e-06 -2316.652 0 192500 -2316.652 -2316.652 1.9077349e-07 2.6365032e-07 3.818254e-07 -7.3155261e-08 -2316.652 0 192508 -2316.652 -2316.652 1.6259411e-07 8.3058047e-08 2.4273708e-07 1.619872e-07 -2316.652 0 Loop time of 1.78966 on 1 procs for 988 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 = -2316.63384406 -2316.65200441 -2316.65200441 Force two-norm initial, final = 8.47693 3.86708e-10 Force max component initial, final = 7.7403 2.62292e-10 Final line search alpha, max atom move = 1 2.62292e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3375 | 1.3375 | 1.3375 | 0.0 | 74.73 Neigh | 0.22157 | 0.22157 | 0.22157 | 0.0 | 12.38 Comm | 0.067505 | 0.067505 | 0.067505 | 0.0 | 3.77 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.06 Other | | 0.1618 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 176 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192508 -2316.3255 -2316.3255 1498.0027 -917.27915 1061.4665 4349.8209 -2316.3255 0 192600 -2316.3324 -2316.3324 29.844151 90.451576 5.538963 -6.4580872 -2316.3324 0 192700 -2316.3325 -2316.3325 -37.750495 -117.29489 12.585653 -8.5422486 -2316.3325 0 192800 -2316.3325 -2316.3325 3.2580476 4.7334922 4.1623762 0.87827435 -2316.3325 0 192900 -2316.3325 -2316.3325 -0.11275887 -0.22144527 -0.19052357 0.073692225 -2316.3325 0 193000 -2316.3325 -2316.3325 -0.053231011 -0.061122747 -0.058905387 -0.0396649 -2316.3325 0 193100 -2316.3325 -2316.3325 -0.0009119009 0.0029496329 -0.0074148075 0.0017294719 -2316.3325 0 193196 -2316.3325 -2316.3325 -2.031528e-06 -2.8519657e-06 -1.9918267e-06 -1.2507915e-06 -2316.3325 0 Loop time of 1.1835 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.32549364 -2316.33248956 -2316.33248956 Force two-norm initial, final = 5.13641 4.8715e-09 Force max component initial, final = 4.70035 3.08218e-09 Final line search alpha, max atom move = 1 3.08218e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83066 | 0.83066 | 0.83066 | 0.0 | 70.19 Neigh | 0.20488 | 0.20488 | 0.20488 | 0.0 | 17.31 Comm | 0.047802 | 0.047802 | 0.047802 | 0.0 | 4.04 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.06 Other | | 0.09935 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 514.793 Neighbor list builds = 202 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193196 -2316.2128 -2316.2128 532.52332 -328.30669 346.11366 1579.763 -2316.2128 0 193200 -2316.213 -2316.213 -1466.2299 -2284.9133 -2217.6076 103.83115 -2316.213 0 193300 -2316.2137 -2316.2137 -7.9068985 3.8199637 -24.502158 -3.0385014 -2316.2137 0 193400 -2316.2137 -2316.2137 -0.31060286 1.2789547 -0.87942146 -1.3313418 -2316.2137 0 193500 -2316.2137 -2316.2137 0.64514631 -0.36681593 1.4083413 0.8939136 -2316.2137 0 193600 -2316.2137 -2316.2137 0.43652723 0.21065899 1.2986727 -0.19974994 -2316.2137 0 193700 -2316.2137 -2316.2137 0.088173811 0.30096832 -0.055696846 0.019249961 -2316.2137 0 193800 -2316.2137 -2316.2137 0.049814434 -0.1223677 0.14550973 0.12630128 -2316.2137 0 193804 -2316.2137 -2316.2137 0.073618105 0.033759455 0.1937536 -0.0066587398 -2316.2137 0 Loop time of 1.24012 on 1 procs for 608 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.21276847 -2316.21374102 -2316.21374102 Force two-norm initial, final = 1.85961 0.000320268 Force max component initial, final = 1.70724 0.000209396 Final line search alpha, max atom move = 1 0.000209396 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94312 | 0.94312 | 0.94312 | 0.0 | 76.05 Neigh | 0.13591 | 0.13591 | 0.13591 | 0.0 | 10.96 Comm | 0.054433 | 0.054433 | 0.054433 | 0.0 | 4.39 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.06 Other | | 0.1057 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193804 -2316.2959 -2316.2959 -351.32315 185.70656 -166.07067 -1073.6053 -2316.2959 0 193900 -2316.2963 -2316.2963 28.898724 64.392714 -8.7238767 31.027336 -2316.2963 0 194000 -2316.2963 -2316.2963 -0.39885644 0.049487243 -1.1199893 -0.12606731 -2316.2963 0 194100 -2316.2963 -2316.2963 -0.20675334 -0.62184906 0.28913478 -0.28754575 -2316.2963 0 194200 -2316.2963 -2316.2963 0.081404643 -0.32016166 0.76215175 -0.19777616 -2316.2963 0 194300 -2316.2963 -2316.2963 0.0054767125 0.00089532705 0.0062439101 0.0092909002 -2316.2963 0 194400 -2316.2963 -2316.2963 8.2005635e-05 -0.0017233856 -0.0030432822 0.0050126847 -2316.2963 0 194427 -2316.2963 -2316.2963 0.0027390858 0.0021017436 0.0064555806 -0.00034006689 -2316.2963 0 Loop time of 1.0774 on 1 procs for 623 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 = -2316.29589782 -2316.29632594 -2316.29632594 Force two-norm initial, final = 1.23931 7.94265e-06 Force max component initial, final = 1.16028 6.97659e-06 Final line search alpha, max atom move = 1 6.97659e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82117 | 0.82117 | 0.82117 | 0.0 | 76.22 Neigh | 0.11616 | 0.11616 | 0.11616 | 0.0 | 10.78 Comm | 0.040616 | 0.040616 | 0.040616 | 0.0 | 3.77 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.07 Other | | 0.09862 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194427 -2316.5758 -2316.5758 -1345.6066 719.72501 -982.24024 -3774.3044 -2316.5758 0 194500 -2316.581 -2316.581 -38.647693 -48.471722 -4.5645073 -62.90685 -2316.581 0 194600 -2316.5811 -2316.5811 2.5355055 -5.0059395 3.2099243 9.4025316 -2316.5811 0 194700 -2316.5811 -2316.5811 0.1386565 -0.083915325 0.060424701 0.43946013 -2316.5811 0 194800 -2316.5811 -2316.5811 -2.1192336 -2.7051586 -2.2072514 -1.4452909 -2316.5811 0 194900 -2316.5811 -2316.5811 0.10157667 -0.006527492 0.14083256 0.17042494 -2316.5811 0 195000 -2316.5811 -2316.5811 0.017155766 0.022123687 0.0072645 0.02207911 -2316.5811 0 195100 -2316.5811 -2316.5811 0.0014158882 0.0020236007 0.0016738813 0.00055018257 -2316.5811 0 195200 -2316.5811 -2316.5811 2.5848875e-07 -1.5996643e-07 8.6210419e-07 7.3328494e-08 -2316.5811 0 195209 -2316.5811 -2316.5811 1.9322777e-07 6.054511e-07 1.9285178e-07 -2.1861956e-07 -2316.5811 0 Loop time of 1.39294 on 1 procs for 782 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.57579128 -2316.5810875 -2316.5810875 Force two-norm initial, final = 4.44786 1.29319e-09 Force max component initial, final = 4.07892 6.54243e-10 Final line search alpha, max atom move = 1 6.54243e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0489 | 1.0489 | 1.0489 | 0.0 | 75.30 Neigh | 0.16336 | 0.16336 | 0.16336 | 0.0 | 11.73 Comm | 0.05248 | 0.05248 | 0.05248 | 0.0 | 3.77 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.06 Other | | 0.1271 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 146 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195209 -2317.0467 -2317.0467 -2159.1563 1374.4895 -1636.1054 -6215.8531 -2317.0467 0 195300 -2317.0613 -2317.0613 227.62974 441.35879 -59.397923 300.92836 -2317.0613 0 195400 -2317.0615 -2317.0615 -34.368321 -58.099233 8.1079772 -53.113707 -2317.0615 0 195500 -2317.0615 -2317.0615 2.9954827 3.1155986 7.2573402 -1.3864905 -2317.0615 0 195600 -2317.0615 -2317.0615 2.035949 4.2211039 -0.60948591 2.4962291 -2317.0615 0 195700 -2317.0615 -2317.0615 1.3052666 1.0937225 2.9126157 -0.090538518 -2317.0615 0 195800 -2317.0615 -2317.0615 0.26921907 0.2828345 -0.051183875 0.57600657 -2317.0615 0 195900 -2317.0615 -2317.0615 0.025984233 0.039256467 0.020310564 0.018385669 -2317.0615 0 195958 -2317.0615 -2317.0615 -4.8503145e-05 -0.00017212447 0.00023307039 -0.00020645536 -2317.0615 0 Loop time of 1.4632 on 1 procs for 749 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 = -2317.04666231 -2317.06148035 -2317.06148035 Force two-norm initial, final = 7.37368 8.71471e-07 Force max component initial, final = 6.7169 2.53366e-07 Final line search alpha, max atom move = 1 2.53366e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0207 | 1.0207 | 1.0207 | 0.0 | 69.76 Neigh | 0.25856 | 0.25856 | 0.25856 | 0.0 | 17.67 Comm | 0.057149 | 0.057149 | 0.057149 | 0.0 | 3.91 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.06 Other | | 0.1257 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 230 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195958 -2317.6944 -2317.6944 -2996.2012 1758.2035 -2299.8748 -8446.9325 -2317.6944 0 196000 -2317.7204 -2317.7204 5.1806256 375.6832 -797.44963 437.3083 -2317.7204 0 196100 -2317.7222 -2317.7222 31.638044 10.539333 93.592449 -9.217651 -2317.7222 0 196200 -2317.7223 -2317.7223 40.787859 60.396512 29.711709 32.255355 -2317.7223 0 196300 -2317.7223 -2317.7223 -4.0358799 -3.8967032 -2.8204255 -5.390511 -2317.7223 0 196400 -2317.7223 -2317.7223 -6.190173 -3.989427 -8.9880543 -5.5930379 -2317.7223 0 196500 -2317.7223 -2317.7223 3.4085172 3.2279706 1.3326235 5.6649576 -2317.7223 0 196600 -2317.7223 -2317.7223 0.15648109 0.22677401 0.12213437 0.1205349 -2317.7223 0 196700 -2317.7223 -2317.7223 0.00020666645 0.00023964988 0.00035717154 2.3177913e-05 -2317.7223 0 196800 -2317.7223 -2317.7223 3.7305411e-08 3.6305814e-08 4.3234552e-08 3.2375866e-08 -2317.7223 0 196802 -2317.7223 -2317.7223 1.5822931e-06 -5.8163607e-07 3.7464945e-06 1.5820209e-06 -2317.7223 0 Loop time of 1.6156 on 1 procs for 844 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 = -2317.69439485 -2317.72225855 -2317.72225855 Force two-norm initial, final = 10.0177 4.46062e-09 Force max component initial, final = 9.12645 4.04717e-09 Final line search alpha, max atom move = 1 4.04717e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1333 | 1.1333 | 1.1333 | 0.0 | 70.14 Neigh | 0.28133 | 0.28133 | 0.28133 | 0.0 | 17.41 Comm | 0.062674 | 0.062674 | 0.062674 | 0.0 | 3.88 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.06 Other | | 0.1372 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 244 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196802 -2318.4931 -2318.4931 -3677.218 2227.7762 -2978.9225 -10280.508 -2318.4931 0 196900 -2318.5344 -2318.5344 -408.52179 -277.59271 -532.91983 -415.05282 -2318.5344 0 197000 -2318.5348 -2318.5348 26.100791 27.47357 32.427495 18.401308 -2318.5348 0 197100 -2318.5348 -2318.5348 1.7694941 4.2508132 10.635016 -9.5773473 -2318.5348 0 197200 -2318.5348 -2318.5348 0.95300972 -0.097979815 1.0940706 1.8629384 -2318.5348 0 197300 -2318.5348 -2318.5348 0.35809251 0.45561996 0.51009098 0.1085666 -2318.5348 0 197400 -2318.5348 -2318.5348 0.42497627 -0.13199251 0.98565132 0.42127002 -2318.5348 0 197438 -2318.5348 -2318.5348 0.32105752 0.29134804 0.74976092 -0.077936404 -2318.5348 0 Loop time of 1.17545 on 1 procs for 636 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 = -2318.49305828 -2318.53484365 -2318.53484365 Force two-norm initial, final = 12.2578 0.000982491 Force max component initial, final = 11.1052 0.000809744 Final line search alpha, max atom move = 1 0.000809744 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80138 | 0.80138 | 0.80138 | 0.0 | 68.18 Neigh | 0.23113 | 0.23113 | 0.23113 | 0.0 | 19.66 Comm | 0.049415 | 0.049415 | 0.049415 | 0.0 | 4.20 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.05 Other | | 0.09274 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 224 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197438 -2319.393 -2319.393 -4085.2582 2739.9827 -3571.9531 -11423.804 -2319.393 0 197500 -2319.4437 -2319.4437 1005.8802 680.21241 1256.9341 1080.494 -2319.4437 0 197600 -2319.445 -2319.445 16.727391 -35.751402 123.60248 -37.668901 -2319.445 0 197700 -2319.445 -2319.445 -38.819169 -52.675284 -46.49343 -17.288794 -2319.445 0 197800 -2319.445 -2319.445 3.1725303 5.5374644 4.5598016 -0.57967511 -2319.445 0 197900 -2319.445 -2319.445 -0.55961603 -1.0386578 1.1995789 -1.8397691 -2319.445 0 198000 -2319.445 -2319.445 0.1341002 0.53383779 -0.094789509 -0.036747681 -2319.445 0 198100 -2319.445 -2319.445 0.14656364 0.007774893 -0.091373384 0.52328941 -2319.445 0 198200 -2319.445 -2319.445 0.080317677 -0.017644057 0.14755892 0.11103817 -2319.445 0 198300 -2319.445 -2319.445 -5.3708147e-05 -6.8651724e-05 0.00048429553 -0.00057676824 -2319.445 0 198400 -2319.445 -2319.445 -3.117204e-05 -4.6930069e-05 -3.105904e-05 -1.5527011e-05 -2319.445 0 198435 -2319.445 -2319.445 1.2506703e-05 3.1049171e-05 3.4182053e-06 3.0527324e-06 -2319.445 0 Loop time of 1.79696 on 1 procs for 997 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 = -2319.39304488 -2319.44503442 -2319.44503442 Force two-norm initial, final = 13.753 6.04975e-08 Force max component initial, final = 12.3371 3.3518e-08 Final line search alpha, max atom move = 1 3.3518e-08 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3182 | 1.3182 | 1.3182 | 0.0 | 73.35 Neigh | 0.25749 | 0.25749 | 0.25749 | 0.0 | 14.33 Comm | 0.069085 | 0.069085 | 0.069085 | 0.0 | 3.84 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.06 Other | | 0.1509 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 244 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198435 -2320.3042 -2320.3042 -3959.0109 3367.745 -4091.9819 -11152.796 -2320.3042 0 198500 -2320.3549 -2320.3549 -893.93912 -1720.9574 -1017.1954 56.335443 -2320.3549 0 198600 -2320.356 -2320.356 16.899504 30.278093 -5.3965814 25.817002 -2320.356 0 198700 -2320.356 -2320.356 -15.703105 15.586454 -29.296209 -33.399561 -2320.356 0 198800 -2320.356 -2320.356 -9.5477031 -5.3934609 -10.960021 -12.289627 -2320.356 0 198900 -2320.356 -2320.356 0.34364413 0.82727312 0.071600227 0.13205905 -2320.356 0 199000 -2320.356 -2320.356 0.44789224 0.25330846 0.90992489 0.18044338 -2320.356 0 199100 -2320.356 -2320.356 0.15392899 0.32223576 0.028200351 0.11135087 -2320.356 0 199200 -2320.356 -2320.356 -0.041754358 -0.032777943 -0.041379299 -0.051105832 -2320.356 0 199300 -2320.356 -2320.356 0.0027828534 -0.00049507411 0.0019402568 0.0069033775 -2320.356 0 199400 -2320.356 -2320.356 0.0058261281 0.0035847803 0.006576462 0.0073171421 -2320.356 0 199422 -2320.356 -2320.356 4.916769e-05 0.0010549934 -0.0019701387 0.0010626484 -2320.356 0 Loop time of 1.92054 on 1 procs for 987 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 = -2320.30418927 -2320.35602925 -2320.35602925 Force two-norm initial, final = 13.8196 3.02934e-06 Force max component initial, final = 12.0411 2.12673e-06 Final line search alpha, max atom move = 1 2.12673e-06 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4709 | 1.4709 | 1.4709 | 0.0 | 76.59 Neigh | 0.22178 | 0.22178 | 0.22178 | 0.0 | 11.55 Comm | 0.065771 | 0.065771 | 0.065771 | 0.0 | 3.42 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.06 Other | | 0.1608 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 202 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199422 -2321.0801 -2321.0801 -3309.7057 3868.131 -4461.3759 -9335.8722 -2321.0801 0 199500 -2321.1163 -2321.1163 -65.724437 -133.662 -26.088434 -37.422876 -2321.1163 0 199600 -2321.1168 -2321.1168 -98.033205 -319.58305 220.54591 -195.06248 -2321.1168 0 199700 -2321.1169 -2321.1169 8.5591797 12.047317 4.7932803 8.8369414 -2321.1169 0 199800 -2321.1169 -2321.1169 -0.2291797 -1.0101093 0.01430113 0.30826908 -2321.1169 0 199900 -2321.1169 -2321.1169 0.2992651 -0.11824191 0.64102821 0.37500901 -2321.1169 0 200000 -2321.1169 -2321.1169 0.048722533 -0.074317999 0.13261636 0.087869236 -2321.1169 0 200100 -2321.1169 -2321.1169 0.18781034 0.14864598 -0.0097215257 0.42450656 -2321.1169 0 200200 -2321.1169 -2321.1169 0.064004958 0.11504887 0.093660086 -0.016694083 -2321.1169 0 200300 -2321.1169 -2321.1169 -0.0016351759 -0.0012729613 -0.0031071002 -0.0005254663 -2321.1169 0 200400 -2321.1169 -2321.1169 0.00013564486 0.00017832056 9.1332341e-05 0.00013728169 -2321.1169 0 200488 -2321.1169 -2321.1169 7.2781997e-07 3.6757971e-07 -7.8543137e-07 2.6013116e-06 -2321.1169 0 Loop time of 1.80663 on 1 procs for 1066 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 = -2321.08010899 -2321.11686789 -2321.11686789 Force two-norm initial, final = 12.3126 3.0716e-09 Force max component initial, final = 10.0768 2.80793e-09 Final line search alpha, max atom move = 1 2.80793e-09 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.299 | 1.299 | 1.299 | 0.0 | 71.90 Neigh | 0.28912 | 0.28912 | 0.28912 | 0.0 | 16.00 Comm | 0.067962 | 0.067962 | 0.067962 | 0.0 | 3.76 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.06 Other | | 0.1493 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 232 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200488 -2321.5171 -2321.5171 -1693.2795 4399.2221 -4464.0146 -5015.046 -2321.5171 0 200500 -2321.5269 -2321.5269 -210.08238 -196.51382 -154.08152 -279.65181 -2321.5269 0 200600 -2321.5289 -2321.5289 132.16798 243.23333 -17.052628 170.32324 -2321.5289 0 200700 -2321.529 -2321.529 -50.460269 -10.911005 -74.509736 -65.960068 -2321.529 0 200800 -2321.529 -2321.529 -0.40464649 -0.32899654 -0.84745149 -0.037491438 -2321.529 0 200900 -2321.529 -2321.529 -1.7284937 0.24366738 -7.8682227 2.4390743 -2321.529 0 200962 -2321.529 -2321.529 0.10202415 0.33439158 -0.13216858 0.10384947 -2321.529 0 Loop time of 0.87722 on 1 procs for 474 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 = -2321.51712721 -2321.52896313 -2321.52896313 Force two-norm initial, final = 8.83014 0.000404945 Force max component initial, final = 5.41187 0.000360728 Final line search alpha, max atom move = 1 0.000360728 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59119 | 0.59119 | 0.59119 | 0.0 | 67.39 Neigh | 0.18084 | 0.18084 | 0.18084 | 0.0 | 20.62 Comm | 0.035582 | 0.035582 | 0.035582 | 0.0 | 4.06 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.05 Other | | 0.069 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 185 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200962 -2321.3991 -2321.3991 776.59937 4627.6665 -4124.8614 1826.993 -2321.3991 0 201000 -2321.4009 -2321.4009 12.964903 -32.925066 39.538452 32.281322 -2321.4009 0 201100 -2321.4009 -2321.4009 -41.951249 -4.559488 -38.152993 -83.141266 -2321.4009 0 201200 -2321.401 -2321.401 2.3828062 3.9223357 1.613447 1.612636 -2321.401 0 201300 -2321.401 -2321.401 -0.15815911 -0.18024642 -0.01757612 -0.27665479 -2321.401 0 201400 -2321.401 -2321.401 0.0035538775 0.0020283082 0.027647109 -0.019013785 -2321.401 0 201500 -2321.401 -2321.401 -5.5737929e-05 -0.00071761683 0.00024794907 0.00030245397 -2321.401 0 201600 -2321.401 -2321.401 -1.7355187e-06 -1.854692e-05 6.0123779e-07 1.2739126e-05 -2321.401 0 201619 -2321.401 -2321.401 3.4042211e-07 7.8422953e-07 -1.5936477e-06 1.8306845e-06 -2321.401 0 Loop time of 1.2155 on 1 procs for 657 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 = -2321.39909314 -2321.40095141 -2321.40095141 Force two-norm initial, final = 6.99146 3.48171e-09 Force max component initial, final = 4.99329 1.97532e-09 Final line search alpha, max atom move = 1 1.97532e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90385 | 0.90385 | 0.90385 | 0.0 | 74.36 Neigh | 0.15409 | 0.15409 | 0.15409 | 0.0 | 12.68 Comm | 0.045499 | 0.045499 | 0.045499 | 0.0 | 3.74 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.1111 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201619 -2320.6099 -2320.6099 3625.5952 4426.7404 -3434.6222 9884.6676 -2320.6099 0 201700 -2320.6462 -2320.6462 -1248.0746 -912.48414 -1521.0891 -1310.6505 -2320.6462 0 201800 -2320.6467 -2320.6467 26.418581 -45.202703 86.347394 38.111052 -2320.6467 0 201900 -2320.6467 -2320.6467 2.8565799 -20.368492 -0.53692891 29.47516 -2320.6467 0 202000 -2320.6467 -2320.6467 -0.25844968 -2.2507957 -3.3327558 4.8082024 -2320.6467 0 202100 -2320.6467 -2320.6467 2.6453587 0.80702686 5.7442005 1.3848489 -2320.6467 0 202200 -2320.6467 -2320.6467 -0.92851104 -3.0869091 0.20399028 0.097385672 -2320.6467 0 202261 -2320.6467 -2320.6467 0.28888943 0.414403 0.86351099 -0.4112457 -2320.6467 0 Loop time of 1.2708 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 = -2320.60987389 -2320.64668642 -2320.64668642 Force two-norm initial, final = 12.6925 0.00122171 Force max component initial, final = 10.6661 0.000932119 Final line search alpha, max atom move = 1 0.000932119 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86648 | 0.86648 | 0.86648 | 0.0 | 68.18 Neigh | 0.24757 | 0.24757 | 0.24757 | 0.0 | 19.48 Comm | 0.049925 | 0.049925 | 0.049925 | 0.0 | 3.93 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.06 Other | | 0.1059 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 224 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202261 -2319.2291 -2319.2291 6464.7765 3743.4378 -2454.8366 18105.728 -2319.2291 0 202300 -2319.3368 -2319.3368 -262.29223 109.15458 693.62115 -1589.6524 -2319.3368 0 202400 -2319.3438 -2319.3438 241.16461 240.55274 272.84379 210.09731 -2319.3438 0 202500 -2319.344 -2319.344 -2.8952179 -5.4748125 9.944808 -13.155649 -2319.344 0 202600 -2319.344 -2319.344 0.73656786 1.2577327 0.9069532 0.045017635 -2319.344 0 202700 -2319.344 -2319.344 -0.10629842 -0.086550089 1.7723588 -2.004704 -2319.344 0 202800 -2319.344 -2319.344 -0.11383838 -1.4691547 1.6740052 -0.54636567 -2319.344 0 202900 -2319.344 -2319.344 0.20536224 0.38419361 -0.32575335 0.55764647 -2319.344 0 203000 -2319.344 -2319.344 0.0017062124 0.0088406045 0.036246611 -0.039968579 -2319.344 0 203100 -2319.344 -2319.344 0.0094475703 0.004879656 0.0085915759 0.014871479 -2319.344 0 203200 -2319.344 -2319.344 -0.0014270479 -0.0021112615 -0.001178636 -0.00099124639 -2319.344 0 203300 -2319.344 -2319.344 8.7563515e-06 -1.3740152e-05 6.3079474e-05 -2.3070267e-05 -2319.344 0 203400 -2319.344 -2319.344 -3.3851467e-07 8.0687471e-07 -2.9982706e-07 -1.5225917e-06 -2319.344 0 203497 -2319.344 -2319.344 1.035919e-07 1.2227594e-07 5.8347212e-08 1.3015256e-07 -2319.344 0 Loop time of 2.10451 on 1 procs for 1236 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.2290952 -2319.34396837 -2319.34396837 Force two-norm initial, final = 20.9977 2.08303e-10 Force max component initial, final = 19.5412 1.40459e-10 Final line search alpha, max atom move = 1 1.40459e-10 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5752 | 1.5752 | 1.5752 | 0.0 | 74.85 Neigh | 0.26523 | 0.26523 | 0.26523 | 0.0 | 12.60 Comm | 0.078623 | 0.078623 | 0.078623 | 0.0 | 3.74 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.06 Other | | 0.1838 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 241 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203497 -2317.4972 -2317.4972 8540.5622 2755.8788 -1488.4009 24354.209 -2317.4972 0 203500 -2317.5264 -2317.5264 10983.224 3921.704 4494.9575 24533.011 -2317.5264 0 203600 -2317.6909 -2317.6909 255.62937 40.39722 607.46194 119.02896 -2317.6909 0 203700 -2317.6918 -2317.6918 -327.77145 -351.15487 -521.73577 -110.42371 -2317.6918 0 203800 -2317.6921 -2317.6921 1.8690805 1.7131299 1.8244125 2.0696991 -2317.6921 0 203900 -2317.6921 -2317.6921 -11.806585 -16.698228 -4.9979934 -13.723534 -2317.6921 0 204000 -2317.6921 -2317.6921 -0.036658184 -0.018492601 -0.024935817 -0.066546135 -2317.6921 0 204100 -2317.6921 -2317.6921 0.029027828 0.012082631 0.066241082 0.0087597702 -2317.6921 0 204200 -2317.6921 -2317.6921 0.00025437112 -0.00057133416 -0.00060039012 0.0019348377 -2317.6921 0 204300 -2317.6921 -2317.6921 -1.6827338e-05 -1.9785019e-05 -1.5447792e-05 -1.5249204e-05 -2317.6921 0 204313 -2317.6921 -2317.6921 1.1293867e-06 7.1783545e-07 1.9386266e-06 7.3169797e-07 -2317.6921 0 Loop time of 1.58601 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 = -2317.49716117 -2317.69211772 -2317.69211772 Force two-norm initial, final = 27.6623 2.45766e-09 Force max component initial, final = 26.295 2.09421e-09 Final line search alpha, max atom move = 1 2.09421e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1 | 1.1 | 1.1 | 0.0 | 69.36 Neigh | 0.28865 | 0.28865 | 0.28865 | 0.0 | 18.20 Comm | 0.061759 | 0.061759 | 0.061759 | 0.0 | 3.89 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.06 Other | | 0.1345 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 264 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204313 -2315.6671 -2315.6671 9347.6346 1499.6152 -771.23283 27314.522 -2315.6671 0 204400 -2315.9007 -2315.9007 -53.985649 -712.88445 397.53068 153.39682 -2315.9007 0 204500 -2315.904 -2315.904 -11.014409 9.8987225 -10.097655 -32.844295 -2315.904 0 204600 -2315.904 -2315.904 7.8537624 21.976202 -4.6583985 6.2434841 -2315.904 0 204700 -2315.9041 -2315.9041 7.0513523 16.678885 -1.294071 5.7692431 -2315.9041 0 204800 -2315.9041 -2315.9041 1.3440657 1.3248094 0.74291814 1.9644696 -2315.9041 0 204900 -2315.9041 -2315.9041 -1.0880009 -1.263422 -1.5874239 -0.41315685 -2315.9041 0 205000 -2315.9041 -2315.9041 0.1627805 -0.38302634 0.2090414 0.66232645 -2315.9041 0 205100 -2315.9041 -2315.9041 -0.15445656 -0.1777368 -0.12426509 -0.16136779 -2315.9041 0 205200 -2315.9041 -2315.9041 -0.0026985183 -0.00034946568 -0.0038555052 -0.0038905841 -2315.9041 0 205300 -2315.9041 -2315.9041 -2.2042005e-05 -2.8270686e-05 5.6653778e-05 -9.4509107e-05 -2315.9041 0 205395 -2315.9041 -2315.9041 -4.9560718e-06 -3.2850997e-07 -3.1561064e-06 -1.1383599e-05 -2315.9041 0 Loop time of 2.04958 on 1 procs for 1082 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.66712802 -2315.90406221 -2315.90406221 Force two-norm initial, final = 30.8385 1.27975e-08 Force max component initial, final = 29.5061 1.22959e-08 Final line search alpha, max atom move = 1 1.22959e-08 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4778 | 1.4778 | 1.4778 | 0.0 | 72.10 Neigh | 0.31202 | 0.31202 | 0.31202 | 0.0 | 15.22 Comm | 0.078236 | 0.078236 | 0.078236 | 0.0 | 3.82 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.06 Other | | 0.1801 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 274 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205395 -2313.9043 -2313.9043 9337.7964 440.71798 -252.98176 27825.653 -2313.9043 0 205400 -2314.0566 -2314.0566 -16593.591 -14959.763 -14459.589 -20361.42 -2314.0566 0 205500 -2314.1412 -2314.1412 -340.24122 428.37069 -447.12083 -1001.9735 -2314.1412 0 205600 -2314.1436 -2314.1436 -192.63364 -294.78365 -222.72231 -60.394974 -2314.1436 0 205700 -2314.1437 -2314.1437 -4.4233979 -14.382993 -4.9375499 6.0503494 -2314.1437 0 205800 -2314.1437 -2314.1437 1.4006451 1.0694168 0.23704857 2.8954698 -2314.1437 0 205900 -2314.1437 -2314.1437 0.007981168 -0.32688026 0.070152646 0.28067112 -2314.1437 0 206000 -2314.1437 -2314.1437 -0.00046249919 -0.0015083529 0.002319324 -0.0021984687 -2314.1437 0 206062 -2314.1437 -2314.1437 -0.00025235336 0.00031660732 -0.0003467717 -0.00072689569 -2314.1437 0 Loop time of 1.39295 on 1 procs for 667 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.90431732 -2314.14373851 -2314.14373851 Force two-norm initial, final = 31.3419 9.65499e-07 Force max component initial, final = 30.0752 7.85612e-07 Final line search alpha, max atom move = 1 7.85612e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90909 | 0.90909 | 0.90909 | 0.0 | 65.26 Neigh | 0.31153 | 0.31153 | 0.31153 | 0.0 | 22.36 Comm | 0.057572 | 0.057572 | 0.057572 | 0.0 | 4.13 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.05 Other | | 0.1138 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 287 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206062 -2312.2956 -2312.2956 8759.2917 -310.7621 -13.231179 26601.868 -2312.2956 0 206100 -2312.4954 -2312.4954 -496.24682 -955.57043 -2432.1563 1898.9863 -2312.4954 0 206200 -2312.5104 -2312.5104 -61.601328 15.578663 19.807156 -220.1898 -2312.5104 0 206300 -2312.5107 -2312.5107 -26.153813 -28.738437 -35.194236 -14.528766 -2312.5107 0 206400 -2312.5108 -2312.5108 3.7365683 24.477498 -16.050665 2.7828725 -2312.5108 0 206500 -2312.5108 -2312.5108 -1.2923511 -1.8343483 -2.0190937 -0.023611362 -2312.5108 0 206600 -2312.5108 -2312.5108 -1.5499507 1.6001845 -1.2210169 -5.0290198 -2312.5108 0 206700 -2312.5108 -2312.5108 0.0476185 0.10114174 -0.071311005 0.11302476 -2312.5108 0 206800 -2312.5108 -2312.5108 0.0023708339 0.011059882 -0.0028280407 -0.0011193401 -2312.5108 0 206900 -2312.5108 -2312.5108 0.010466183 0.021776802 0.0068598564 0.0027618914 -2312.5108 0 207000 -2312.5108 -2312.5108 0.0077072053 0.01423139 0.00034608044 0.0085441457 -2312.5108 0 207100 -2312.5108 -2312.5108 -0.00094137036 -0.0044367681 -0.0027171137 0.0043297707 -2312.5108 0 207200 -2312.5108 -2312.5108 -1.9726465e-07 -9.5961133e-07 6.6522735e-07 -2.9740997e-07 -2312.5108 0 207215 -2312.5108 -2312.5108 1.3626942e-07 -2.3353505e-07 8.9328179e-08 5.5301512e-07 -2312.5108 0 Loop time of 1.99493 on 1 procs for 1153 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.29558404 -2312.51076809 -2312.51076809 Force two-norm initial, final = 29.9326 7.30948e-10 Force max component initial, final = 28.7694 5.9805e-10 Final line search alpha, max atom move = 1 5.9805e-10 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.499 | 1.499 | 1.499 | 0.0 | 75.14 Neigh | 0.23879 | 0.23879 | 0.23879 | 0.0 | 11.97 Comm | 0.075131 | 0.075131 | 0.075131 | 0.0 | 3.77 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.06 Other | | 0.1805 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 224 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207215 -2310.8766 -2310.8766 7797.0895 -801.95597 87.221972 24106.003 -2310.8766 0 207300 -2311.0521 -2311.0521 -337.27579 66.136104 -50.612183 -1027.3513 -2311.0521 0 207400 -2311.0538 -2311.0538 5.0077766 3.2364067 1.2661327 10.52079 -2311.0538 0 207500 -2311.0539 -2311.0539 3.2032578 1.9405094 4.404321 3.2649429 -2311.0539 0 207600 -2311.0539 -2311.0539 4.4862387 8.0734322 -0.42635313 5.8116369 -2311.0539 0 207700 -2311.0539 -2311.0539 0.58833527 1.0082529 1.1633578 -0.40660481 -2311.0539 0 207800 -2311.0539 -2311.0539 0.015728708 0.020236389 0.0093855149 0.01756422 -2311.0539 0 207900 -2311.0539 -2311.0539 -0.088489716 -0.085889926 -0.048926457 -0.13065277 -2311.0539 0 208000 -2311.0539 -2311.0539 -0.001495714 -0.0057667451 -0.0084389846 0.0097185877 -2311.0539 0 208100 -2311.0539 -2311.0539 -4.9518682e-06 -1.5229584e-05 -1.2796565e-05 1.3170545e-05 -2311.0539 0 208126 -2311.0539 -2311.0539 -2.3023289e-07 -1.7811735e-06 -7.3434635e-07 1.8248212e-06 -2311.0539 0 Loop time of 1.70879 on 1 procs for 911 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.87661752 -2311.05387659 -2311.05387659 Force two-norm initial, final = 27.1287 3.60639e-09 Force max component initial, final = 26.0853 1.9746e-09 Final line search alpha, max atom move = 1 1.9746e-09 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.217 | 1.217 | 1.217 | 0.0 | 71.22 Neigh | 0.27212 | 0.27212 | 0.27212 | 0.0 | 15.92 Comm | 0.067037 | 0.067037 | 0.067037 | 0.0 | 3.92 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.06 Other | | 0.1514 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59543 ave 59543 max 59543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59543 Ave neighs/atom = 513.302 Neighbor list builds = 250 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208126 -2309.6575 -2309.6575 6872.8957 -901.05541 229.16699 21290.576 -2309.6575 0 208200 -2309.7921 -2309.7921 -1039.599 -1486.1501 -509.02975 -1123.6173 -2309.7921 0 208300 -2309.7948 -2309.7948 9.3619256 -4.416362 33.653824 -1.1516856 -2309.7948 0 208400 -2309.7948 -2309.7948 0.98715823 -6.4967962 16.473738 -7.0154669 -2309.7948 0 208500 -2309.7948 -2309.7948 9.2059616 8.6572512 22.113193 -3.1525591 -2309.7948 0 208600 -2309.7948 -2309.7948 0.47392117 -1.5922211 3.4337928 -0.41980825 -2309.7948 0 208700 -2309.7948 -2309.7948 -0.26693444 -0.43849637 -0.76287083 0.40056387 -2309.7948 0 208800 -2309.7948 -2309.7948 -0.0029201179 0.033423855 0.017308289 -0.059492497 -2309.7948 0 208900 -2309.7948 -2309.7948 0.00044238232 0.0021948756 0.00031626158 -0.0011839902 -2309.7948 0 209000 -2309.7948 -2309.7948 0.00010152302 0.00011345667 6.9182229e-05 0.00012193015 -2309.7948 0 209100 -2309.7948 -2309.7948 1.9651892e-07 2.2104298e-07 1.2713574e-07 2.4137803e-07 -2309.7948 0 209141 -2309.7948 -2309.7948 -2.0511334e-08 1.3169254e-08 -4.3612358e-08 -3.1090898e-08 -2309.7948 0 Loop time of 1.91537 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 = -2309.65745771 -2309.79484614 -2309.79484614 Force two-norm initial, final = 23.9497 7.54792e-11 Force max component initial, final = 23.0511 4.72394e-11 Final line search alpha, max atom move = 1 4.72394e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3475 | 1.3475 | 1.3475 | 0.0 | 70.35 Neigh | 0.32718 | 0.32718 | 0.32718 | 0.0 | 17.08 Comm | 0.074768 | 0.074768 | 0.074768 | 0.0 | 3.90 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.06 Other | | 0.1646 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59511 ave 59511 max 59511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59511 Ave neighs/atom = 513.026 Neighbor list builds = 296 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209141 -2308.6335 -2308.6335 5679.7014 -1202.6458 220.19853 18021.551 -2308.6335 0 209200 -2308.7302 -2308.7302 250.5989 1118.5825 -314.59129 -52.194543 -2308.7302 0 209300 -2308.7329 -2308.7329 24.87304 -46.137537 2.4467363 118.30992 -2308.7329 0 209400 -2308.7334 -2308.7334 -37.413005 -54.378213 -35.347727 -22.513074 -2308.7334 0 209500 -2308.7334 -2308.7334 3.6781754 -20.853533 17.373391 14.514668 -2308.7334 0 209600 -2308.7334 -2308.7334 0.017444495 0.04574571 -2.9259915 2.9325793 -2308.7334 0 209700 -2308.7334 -2308.7334 0.52541927 0.49611228 -0.093017376 1.1731629 -2308.7334 0 209800 -2308.7334 -2308.7334 -0.0057596964 0.2461668 -0.083403789 -0.1800421 -2308.7334 0 209900 -2308.7334 -2308.7334 -0.00037795585 -0.040812108 0.059597839 -0.019919599 -2308.7334 0 210000 -2308.7334 -2308.7334 3.8920191e-05 -1.6730847e-06 2.5423085e-05 9.3010571e-05 -2308.7334 0 210074 -2308.7334 -2308.7334 1.1607073e-06 1.1924289e-05 -5.8218643e-06 -2.6203024e-06 -2308.7334 0 Loop time of 1.70825 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.63352255 -2308.73337914 -2308.73337914 Force two-norm initial, final = 20.2969 1.64778e-08 Force max component initial, final = 19.5214 1.29228e-08 Final line search alpha, max atom move = 1 1.29228e-08 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2521 | 1.2521 | 1.2521 | 0.0 | 73.30 Neigh | 0.23746 | 0.23746 | 0.23746 | 0.0 | 13.90 Comm | 0.065128 | 0.065128 | 0.065128 | 0.0 | 3.81 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.06 Other | | 0.1523 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 220 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210074 -2307.7958 -2307.7958 4683.7516 -1060.0681 235.66617 14875.657 -2307.7958 0 210100 -2307.8583 -2307.8583 413.30521 353.45359 356.97967 529.48237 -2307.8583 0 210200 -2307.8645 -2307.8645 -29.978685 -37.096117 -38.052732 -14.787208 -2307.8645 0 210300 -2307.8646 -2307.8646 -35.495684 -24.717416 -20.049425 -61.720211 -2307.8646 0 210400 -2307.8646 -2307.8646 -27.205938 0.53533013 -8.4519151 -73.701229 -2307.8646 0 210500 -2307.8646 -2307.8646 0.91355553 0.87769631 -1.1420549 3.0050252 -2307.8646 0 210600 -2307.8646 -2307.8646 0.2180952 0.22831433 0.15288462 0.27308664 -2307.8646 0 210700 -2307.8646 -2307.8646 0.028863874 0.028976832 0.02580112 0.03181367 -2307.8646 0 210800 -2307.8646 -2307.8646 0.002954983 0.0021527766 0.004891594 0.0018205785 -2307.8646 0 210900 -2307.8646 -2307.8646 1.5363413e-05 8.94057e-05 2.7877371e-06 -4.6103198e-05 -2307.8646 0 210967 -2307.8646 -2307.8646 -1.0374288e-06 -1.9079271e-06 -4.6225482e-07 -7.4210455e-07 -2307.8646 0 Loop time of 1.70663 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.79584782 -2307.86463278 -2307.86463278 Force two-norm initial, final = 16.7531 3.13201e-09 Force max component initial, final = 16.1205 2.06841e-09 Final line search alpha, max atom move = 1 2.06841e-09 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2074 | 1.2074 | 1.2074 | 0.0 | 70.75 Neigh | 0.28337 | 0.28337 | 0.28337 | 0.0 | 16.60 Comm | 0.066155 | 0.066155 | 0.066155 | 0.0 | 3.88 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.06 Other | | 0.1484 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 252 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210967 -2307.1362 -2307.1362 3556.8743 -1087.9535 114.6019 11643.974 -2307.1362 0 211000 -2307.1763 -2307.1763 357.39137 67.401807 714.72236 290.04995 -2307.1763 0 211100 -2307.1792 -2307.1792 -237.00292 -77.132452 -104.407 -529.46929 -2307.1792 0 211200 -2307.1793 -2307.1793 -3.2982553 -22.370299 35.167457 -22.691924 -2307.1793 0 211300 -2307.1793 -2307.1793 3.8687914 0.41333683 2.1190339 9.0740036 -2307.1793 0 211400 -2307.1793 -2307.1793 1.086942 1.1633048 1.1822172 0.9153039 -2307.1793 0 211500 -2307.1793 -2307.1793 0.35190031 -0.68146227 -0.19678499 1.9339482 -2307.1793 0 211600 -2307.1793 -2307.1793 0.020393176 0.018256226 0.017136562 0.02578674 -2307.1793 0 211700 -2307.1793 -2307.1793 0.0023436266 0.0019797537 0.0023254567 0.0027256695 -2307.1793 0 211701 -2307.1793 -2307.1793 -2.3079549e-05 -0.00042780051 0.00040685481 -4.8292943e-05 -2307.1793 0 Loop time of 1.35997 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.1361502 -2307.17928385 -2307.17928385 Force two-norm initial, final = 13.1381 7.46055e-07 Force max component initial, final = 12.6229 4.63913e-07 Final line search alpha, max atom move = 1 4.63913e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96217 | 0.96217 | 0.96217 | 0.0 | 70.75 Neigh | 0.22777 | 0.22777 | 0.22777 | 0.0 | 16.75 Comm | 0.053073 | 0.053073 | 0.053073 | 0.0 | 3.90 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.06 Other | | 0.116 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 218 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211701 -2306.6467 -2306.6467 2580.9524 -886.25796 33.751731 8595.3635 -2306.6467 0 211800 -2306.6703 -2306.6703 -50.297441 -113.02599 -29.095384 -8.7709453 -2306.6703 0 211900 -2306.6707 -2306.6707 -3.2055631 -4.7640031 -0.75238858 -4.1002975 -2306.6707 0 212000 -2306.6707 -2306.6707 -10.255063 -24.615779 -11.575893 5.4264826 -2306.6707 0 212100 -2306.6707 -2306.6707 -0.33097235 -1.7418336 1.1653164 -0.41639986 -2306.6707 0 212200 -2306.6707 -2306.6707 0.007089758 0.0057388819 0.0080665186 0.0074638735 -2306.6707 0 212300 -2306.6707 -2306.6707 -0.0001081934 -0.0009701503 0.00068521801 -3.9647902e-05 -2306.6707 0 212400 -2306.6707 -2306.6707 2.7485579e-06 3.7876459e-06 -4.4236685e-06 8.8816963e-06 -2306.6707 0 212402 -2306.6707 -2306.6707 7.495715e-07 1.0155606e-06 1.5420759e-06 -3.0892206e-07 -2306.6707 0 Loop time of 1.29156 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 = -2306.64673343 -2306.6706918 -2306.6706918 Force two-norm initial, final = 9.70794 3.31494e-09 Force max component initial, final = 9.32069 1.67253e-09 Final line search alpha, max atom move = 1 1.67253e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91754 | 0.91754 | 0.91754 | 0.0 | 71.04 Neigh | 0.21203 | 0.21203 | 0.21203 | 0.0 | 16.42 Comm | 0.05055 | 0.05055 | 0.05055 | 0.0 | 3.91 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.06 Other | | 0.1106 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 198 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212402 -2306.3195 -2306.3195 1776.069 -571.55823 94.348176 5805.4169 -2306.3195 0 212500 -2306.3303 -2306.3303 168.33619 376.91203 171.55225 -43.455702 -2306.3303 0 212600 -2306.3304 -2306.3304 4.6898602 -2.8647069 13.850704 3.0835842 -2306.3304 0 212700 -2306.3304 -2306.3304 -1.8768469 2.5288185 -3.9578057 -4.2015536 -2306.3304 0 212800 -2306.3304 -2306.3304 -1.626352 -0.55251063 -2.1583074 -2.168238 -2306.3304 0 212861 -2306.3304 -2306.3304 -0.58521116 0.16293062 -0.81287005 -1.1056941 -2306.3304 0 Loop time of 0.877598 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.31951457 -2306.33043094 -2306.33043094 Force two-norm initial, final = 6.54854 0.00167043 Force max component initial, final = 6.29664 0.00119926 Final line search alpha, max atom move = 1 0.00119926 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60145 | 0.60145 | 0.60145 | 0.0 | 68.53 Neigh | 0.16715 | 0.16715 | 0.16715 | 0.0 | 19.05 Comm | 0.034546 | 0.034546 | 0.034546 | 0.0 | 3.94 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.05 Other | | 0.07388 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 156 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212861 -2306.1505 -2306.1505 939.36621 -206.75881 79.512197 2945.3452 -2306.1505 0 212900 -2306.1533 -2306.1533 65.173446 556.71137 -49.679495 -311.51153 -2306.1533 0 213000 -2306.1534 -2306.1534 -0.22018146 7.3613829 5.4030137 -13.424941 -2306.1534 0 213100 -2306.1534 -2306.1534 7.3626011 7.0135421 14.718675 0.35558619 -2306.1534 0 213200 -2306.1534 -2306.1534 -1.4875649 -0.60863263 -1.1532725 -2.7007894 -2306.1534 0 213300 -2306.1534 -2306.1534 5.3839898e-06 -0.017825482 0.01573187 0.0021097636 -2306.1534 0 213400 -2306.1534 -2306.1534 0.0015434018 0.0020982077 0.00051749452 0.0020145032 -2306.1534 0 213500 -2306.1534 -2306.1534 1.1312464e-05 1.4587942e-05 1.2033681e-05 7.3157697e-06 -2306.1534 0 213533 -2306.1534 -2306.1534 -5.8541815e-06 -2.5281979e-05 -7.6009026e-06 1.5320337e-05 -2306.1534 0 Loop time of 1.15118 on 1 procs for 672 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.15045773 -2306.15338982 -2306.15338982 Force two-norm initial, final = 3.31931 3.35506e-08 Force max component initial, final = 3.19504 2.74275e-08 Final line search alpha, max atom move = 1 2.74275e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85711 | 0.85711 | 0.85711 | 0.0 | 74.46 Neigh | 0.14613 | 0.14613 | 0.14613 | 0.0 | 12.69 Comm | 0.043799 | 0.043799 | 0.043799 | 0.0 | 3.80 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.06 Other | | 0.1032 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 136 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213533 -2306.1383 -2306.1383 166.93253 97.584561 37.220728 365.9923 -2306.1383 0 213600 -2306.1383 -2306.1383 -1.8334012 8.0435566 2.4938483 -16.037608 -2306.1383 0 213700 -2306.1383 -2306.1383 -1.3906937 -1.7902513 -1.5279131 -0.85391672 -2306.1383 0 213800 -2306.1383 -2306.1383 0.012570834 0.060477371 0.008895246 -0.031660116 -2306.1383 0 213806 -2306.1383 -2306.1383 -0.11406243 0.1296847 0.034934701 -0.50680669 -2306.1383 0 Loop time of 0.490532 on 1 procs for 273 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.13831124 -2306.13834357 -2306.13834357 Force two-norm initial, final = 0.420864 0.00057596 Force max component initial, final = 0.397051 0.000549816 Final line search alpha, max atom move = 1 0.000549816 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3552 | 0.3552 | 0.3552 | 0.0 | 72.41 Neigh | 0.071551 | 0.071551 | 0.071551 | 0.0 | 14.59 Comm | 0.019129 | 0.019129 | 0.019129 | 0.0 | 3.90 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.06 Other | | 0.04429 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59519 Ave neighs/atom = 513.095 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 : 213806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213806 -2306.2823 -2306.2823 -772.55872 158.06831 -78.419805 -2397.3247 -2306.2823 0 213900 -2306.2842 -2306.2842 65.413907 27.019032 142.52378 26.698909 -2306.2842 0 214000 -2306.2843 -2306.2843 1.2218654 -0.46153298 -2.2251909 6.3523202 -2306.2843 0 214100 -2306.2843 -2306.2843 -0.29202458 0.25437685 -0.9051717 -0.22527889 -2306.2843 0 214200 -2306.2843 -2306.2843 0.089112469 0.27077867 0.2659365 -0.26937776 -2306.2843 0 214300 -2306.2843 -2306.2843 -0.10640482 -0.18978168 -0.0087789239 -0.12065385 -2306.2843 0 214400 -2306.2843 -2306.2843 -0.039560428 -0.0038283013 -0.091106958 -0.023746023 -2306.2843 0 214405 -2306.2843 -2306.2843 0.21941598 -0.23276042 0.38610769 0.50490068 -2306.2843 0 Loop time of 1.01522 on 1 procs for 599 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.28230218 -2306.28425991 -2306.28425991 Force two-norm initial, final = 2.69788 0.000750608 Force max component initial, final = 2.60079 0.000547751 Final line search alpha, max atom move = 1 0.000547751 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76555 | 0.76555 | 0.76555 | 0.0 | 75.41 Neigh | 0.11651 | 0.11651 | 0.11651 | 0.0 | 11.48 Comm | 0.038891 | 0.038891 | 0.038891 | 0.0 | 3.83 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.06 Other | | 0.09347 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59503 ave 59503 max 59503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59503 Ave neighs/atom = 512.957 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 : 214405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214405 -2306.5835 -2306.5835 -1521.9315 487.54326 -78.266908 -4975.071 -2306.5835 0 214500 -2306.5919 -2306.5919 -25.477112 37.162649 -64.637225 -48.95676 -2306.5919 0 214600 -2306.5921 -2306.5921 -0.74614608 12.658962 1.5325371 -16.429937 -2306.5921 0 214700 -2306.5921 -2306.5921 -3.0237748 -4.1011724 -3.6505727 -1.3195794 -2306.5921 0 214800 -2306.5921 -2306.5921 -0.90322695 0.47274076 -1.8567738 -1.3256478 -2306.5921 0 214900 -2306.5921 -2306.5921 0.059279775 0.31815323 -0.3673419 0.227028 -2306.5921 0 215000 -2306.5921 -2306.5921 -0.24466644 -0.2678248 -0.47042959 0.004255061 -2306.5921 0 215100 -2306.5921 -2306.5921 -0.017640724 0.016813837 -0.074669074 0.0049330657 -2306.5921 0 215200 -2306.5921 -2306.5921 -2.5350607e-05 0.00043388167 0.00051930577 -0.0010292393 -2306.5921 0 215291 -2306.5921 -2306.5921 7.3393017e-07 1.1924434e-06 1.9755185e-06 -9.6617146e-07 -2306.5921 0 Loop time of 1.54743 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 = -2306.5835145 -2306.59212941 -2306.59212941 Force two-norm initial, final = 5.61107 2.74791e-09 Force max component initial, final = 5.39697 2.14279e-09 Final line search alpha, max atom move = 1 2.14279e-09 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1381 | 1.1381 | 1.1381 | 0.0 | 73.55 Neigh | 0.20912 | 0.20912 | 0.20912 | 0.0 | 13.51 Comm | 0.059709 | 0.059709 | 0.059709 | 0.0 | 3.86 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.06 Other | | 0.1393 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59479 ave 59479 max 59479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59479 Ave neighs/atom = 512.75 Neighbor list builds = 188 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 : 215291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215291 -2307.0467 -2307.0467 -2316.9962 636.31832 -87.160857 -7500.1461 -2307.0467 0 215300 -2307.0606 -2307.0606 1240.766 -393.84756 4000.9496 115.19601 -2307.0606 0 215400 -2307.0665 -2307.0665 -90.570294 -110.08174 -99.382993 -62.246147 -2307.0665 0 215500 -2307.0667 -2307.0667 -15.050421 -1.5200698 -33.642517 -9.9886758 -2307.0667 0 215600 -2307.0667 -2307.0667 -12.197715 -22.594361 9.8621327 -23.860917 -2307.0667 0 215700 -2307.0667 -2307.0667 3.1921955 9.4814136 4.4077672 -4.3125942 -2307.0667 0 215800 -2307.0667 -2307.0667 -0.27926923 -0.93350067 0.56189077 -0.46619778 -2307.0667 0 215900 -2307.0667 -2307.0667 -0.42516049 -0.7299914 -0.39237791 -0.15311215 -2307.0667 0 216000 -2307.0667 -2307.0667 -0.0018168545 0.033820663 0.0015194525 -0.040790679 -2307.0667 0 216100 -2307.0667 -2307.0667 -4.7872301e-05 -0.00078561081 0.00017450393 0.00046748997 -2307.0667 0 216200 -2307.0667 -2307.0667 1.8426033e-06 -8.176088e-06 3.6149311e-05 -2.2445414e-05 -2307.0667 0 216300 -2307.0667 -2307.0667 9.4093076e-07 7.6653915e-07 -1.0120643e-07 2.1574595e-06 -2307.0667 0 216302 -2307.0667 -2307.0667 1.6939902e-08 -6.9800695e-08 1.0106784e-07 1.9552557e-08 -2307.0667 0 Loop time of 1.74716 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.04667879 -2307.06671289 -2307.06671289 Force two-norm initial, final = 8.45119 2.54526e-10 Force max component initial, final = 8.13509 1.09604e-10 Final line search alpha, max atom move = 1 1.09604e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3033 | 1.3033 | 1.3033 | 0.0 | 74.60 Neigh | 0.21459 | 0.21459 | 0.21459 | 0.0 | 12.28 Comm | 0.066929 | 0.066929 | 0.066929 | 0.0 | 3.83 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.06 Other | | 0.161 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 Neighbor list builds = 196 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216302 -2307.6789 -2307.6789 -3145.6917 766.35503 -160.62705 -10042.803 -2307.6789 0 216400 -2307.715 -2307.715 -43.784855 -142.8637 -215.75114 227.26028 -2307.715 0 216500 -2307.7153 -2307.7153 -7.7218994 1.0070248 -25.61933 1.446607 -2307.7153 0 216600 -2307.7154 -2307.7154 -1.3561939 -4.1864576 11.639285 -11.521409 -2307.7154 0 216700 -2307.7154 -2307.7154 -3.4929788 -11.908234 7.3690818 -5.9397848 -2307.7154 0 216800 -2307.7154 -2307.7154 -0.50330838 0.035286658 0.41948361 -1.9646954 -2307.7154 0 216900 -2307.7154 -2307.7154 -0.076041466 -0.08050543 -0.07629303 -0.071325936 -2307.7154 0 217000 -2307.7154 -2307.7154 -0.0017919478 -0.0027871112 -0.0024469878 -0.0001417443 -2307.7154 0 217100 -2307.7154 -2307.7154 1.1714508e-07 1.7431277e-06 3.4486491e-07 -1.7365574e-06 -2307.7154 0 217111 -2307.7154 -2307.7154 -2.1289083e-07 -9.9830782e-08 -3.4607954e-07 -1.9276218e-07 -2307.7154 0 Loop time of 1.53468 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.6788719 -2307.7153594 -2307.7153594 Force two-norm initial, final = 11.308 4.52474e-10 Force max component initial, final = 10.8908 3.75208e-10 Final line search alpha, max atom move = 1 3.75208e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0708 | 1.0708 | 1.0708 | 0.0 | 69.77 Neigh | 0.26781 | 0.26781 | 0.26781 | 0.0 | 17.45 Comm | 0.060926 | 0.060926 | 0.060926 | 0.0 | 3.97 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.06 Other | | 0.1341 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59415 ave 59415 max 59415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59415 Ave neighs/atom = 512.198 Neighbor list builds = 252 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217111 -2308.4886 -2308.4886 -3872.1904 946.46639 -158.70217 -12404.335 -2308.4886 0 217200 -2308.5455 -2308.5455 -704.1372 -274.88472 -629.91063 -1207.6163 -2308.5455 0 217300 -2308.546 -2308.546 -40.628206 -46.526177 -31.745911 -43.612529 -2308.546 0 217400 -2308.546 -2308.546 9.3515582 14.598622 -37.504839 50.960892 -2308.546 0 217500 -2308.546 -2308.546 1.9344927 -0.8423408 4.228072 2.417747 -2308.546 0 217600 -2308.546 -2308.546 -0.55863083 -2.295261 0.36949655 0.24987193 -2308.546 0 217700 -2308.546 -2308.546 -0.30108207 0.41568418 -0.73758389 -0.58134649 -2308.546 0 217800 -2308.546 -2308.546 0.51189709 -0.15715378 0.55764404 1.135201 -2308.546 0 217882 -2308.546 -2308.546 -0.20265956 0.53403095 -0.64600149 -0.49600814 -2308.546 0 Loop time of 1.43822 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 = -2308.48858776 -2308.54603044 -2308.54603044 Force two-norm initial, final = 13.9757 0.00106419 Force max component initial, final = 13.448 0.000700141 Final line search alpha, max atom move = 1 0.000700141 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97972 | 0.97972 | 0.97972 | 0.0 | 68.12 Neigh | 0.27989 | 0.27989 | 0.27989 | 0.0 | 19.46 Comm | 0.057822 | 0.057822 | 0.057822 | 0.0 | 4.02 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.06 Other | | 0.1198 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 Neighbor list builds = 259 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217882 -2309.4836 -2309.4836 -4734.3675 895.71921 -224.07386 -14874.748 -2309.4836 0 217900 -2309.5542 -2309.5542 459.99818 -40.107282 1195.6745 224.42728 -2309.5542 0 218000 -2309.567 -2309.567 78.793893 235.39971 37.746011 -36.764036 -2309.567 0 218100 -2309.5674 -2309.5674 -13.779758 -16.135614 -8.1515791 -17.05208 -2309.5674 0 218200 -2309.5674 -2309.5674 -13.629036 5.4886223 -3.7827715 -42.592959 -2309.5674 0 218300 -2309.5674 -2309.5674 0.77274443 3.7106053 0.37297276 -1.7653447 -2309.5674 0 218400 -2309.5674 -2309.5674 -1.0829651 -2.7783284 -0.39988223 -0.070684584 -2309.5674 0 218500 -2309.5674 -2309.5674 0.041361486 -0.11671254 0.046206999 0.19459 -2309.5674 0 218581 -2309.5674 -2309.5674 -0.002946431 -0.0070454345 -0.062953056 0.061159198 -2309.5674 0 Loop time of 1.33694 on 1 procs for 699 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.48360266 -2309.5674175 -2309.5674175 Force two-norm initial, final = 16.7401 0.000106296 Force max component initial, final = 16.1208 6.82015e-05 Final line search alpha, max atom move = 1 6.82015e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89988 | 0.89988 | 0.89988 | 0.0 | 67.31 Neigh | 0.26897 | 0.26897 | 0.26897 | 0.0 | 20.12 Comm | 0.054481 | 0.054481 | 0.054481 | 0.0 | 4.08 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.06 Other | | 0.1127 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59479 ave 59479 max 59479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59479 Ave neighs/atom = 512.75 Neighbor list builds = 250 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218581 -2310.671 -2310.671 -5496.4639 850.29759 -190.32904 -17149.36 -2310.671 0 218600 -2310.7671 -2310.7671 -375.46971 -333.24924 -632.61406 -160.54584 -2310.7671 0 218700 -2310.785 -2310.785 27.48446 32.088811 21.70898 28.65559 -2310.785 0 218800 -2310.785 -2310.785 23.084074 7.5344521 26.494166 35.223603 -2310.785 0 218900 -2310.7851 -2310.7851 -1.8209715 -11.927407 5.4780915 0.9864012 -2310.7851 0 219000 -2310.7851 -2310.7851 -11.908708 -23.614562 -10.155346 -1.9562159 -2310.7851 0 219100 -2310.7851 -2310.7851 1.085285 1.1056378 0.51601578 1.6342014 -2310.7851 0 219200 -2310.7851 -2310.7851 0.66978111 0.18027905 -0.53259783 2.3616621 -2310.7851 0 219300 -2310.7851 -2310.7851 0.065595711 0.10746197 0.58254819 -0.49322303 -2310.7851 0 219400 -2310.7851 -2310.7851 -0.02362524 0.010593692 0.016593366 -0.098062778 -2310.7851 0 219500 -2310.7851 -2310.7851 0.0053656882 0.0021882412 0.0047889604 0.0091198629 -2310.7851 0 219600 -2310.7851 -2310.7851 -0.0079152944 -0.018863878 -0.0057971109 0.00091510545 -2310.7851 0 219700 -2310.7851 -2310.7851 -4.6707155e-06 -9.1370882e-05 0.00010000944 -2.2650702e-05 -2310.7851 0 219800 -2310.7851 -2310.7851 8.6964351e-09 -1.389105e-09 6.0676268e-08 -3.3197858e-08 -2310.7851 0 219815 -2310.7851 -2310.7851 1.2083168e-07 1.8940474e-07 6.2702074e-09 1.668201e-07 -2310.7851 0 Loop time of 2.11812 on 1 procs for 1234 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.67102853 -2310.78506825 -2310.78506825 Force two-norm initial, final = 19.2945 2.8627e-10 Force max component initial, final = 18.5783 2.05076e-10 Final line search alpha, max atom move = 1 2.05076e-10 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5885 | 1.5885 | 1.5885 | 0.0 | 75.00 Neigh | 0.24888 | 0.24888 | 0.24888 | 0.0 | 11.75 Comm | 0.082072 | 0.082072 | 0.082072 | 0.0 | 3.87 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.02 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.06 Other | | 0.197 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 234 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219815 -2312.0526 -2312.0526 -6272.5824 606.92796 -177.20384 -19247.471 -2312.0526 0 219900 -2312.1971 -2312.1971 -414.84455 130.78235 -1461.3936 86.077638 -2312.1971 0 220000 -2312.2001 -2312.2001 -38.217752 93.989303 -143.24074 -65.401814 -2312.2001 0 220100 -2312.2001 -2312.2001 43.088392 57.885265 61.951458 9.4284536 -2312.2001 0 220200 -2312.2002 -2312.2002 28.454842 27.33927 24.295614 33.729642 -2312.2002 0 220300 -2312.2002 -2312.2002 3.5923789 -0.18744971 5.5229248 5.4416617 -2312.2002 0 220400 -2312.2002 -2312.2002 -0.086716764 -0.46945132 0.071135357 0.13816567 -2312.2002 0 220500 -2312.2002 -2312.2002 0.029333176 0.030051435 0.039680681 0.018267411 -2312.2002 0 220600 -2312.2002 -2312.2002 -0.017591758 0.059241358 -0.028903127 -0.083113505 -2312.2002 0 220700 -2312.2002 -2312.2002 0.002773725 0.0040570481 0.0024852854 0.0017788415 -2312.2002 0 220800 -2312.2002 -2312.2002 0.00072929758 0.00038026935 0.00056999763 0.0012376257 -2312.2002 0 220900 -2312.2002 -2312.2002 -1.1354e-06 8.9357585e-06 3.7696675e-06 -1.6111626e-05 -2312.2002 0 221000 -2312.2002 -2312.2002 6.6679761e-07 8.051258e-07 5.8040109e-07 6.1486594e-07 -2312.2002 0 221034 -2312.2002 -2312.2002 6.4817802e-08 1.0952776e-07 1.064227e-07 -2.1497045e-08 -2312.2002 0 Loop time of 2.25851 on 1 procs for 1219 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.05259201 -2312.20017284 -2312.20017284 Force two-norm initial, final = 21.6468 2.29645e-10 Force max component initial, final = 20.8413 1.18525e-10 Final line search alpha, max atom move = 1 1.18525e-10 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.588 | 1.588 | 1.588 | 0.0 | 70.31 Neigh | 0.37663 | 0.37663 | 0.37663 | 0.0 | 16.68 Comm | 0.090023 | 0.090023 | 0.090023 | 0.0 | 3.99 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0013406 | 0.0013406 | 0.0013406 | 0.0 | 0.06 Other | | 0.2022 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 350 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221034 -2313.6195 -2313.6195 -6839.6497 383.11127 12.751014 -20914.812 -2313.6195 0 221100 -2313.7929 -2313.7929 -679.91784 18.126867 -1477.9691 -579.91124 -2313.7929 0 221200 -2313.7975 -2313.7975 -159.33422 108.2635 -162.91579 -423.35036 -2313.7975 0 221300 -2313.7978 -2313.7978 9.9232404 22.454714 17.714239 -10.399232 -2313.7978 0 221400 -2313.7978 -2313.7978 4.279336 5.6879171 2.7993467 4.3507443 -2313.7978 0 221500 -2313.7978 -2313.7978 -1.560135 -2.1073104 0.27853706 -2.8516318 -2313.7978 0 221600 -2313.7978 -2313.7978 -0.13381541 0.21374556 -0.28483066 -0.33036113 -2313.7978 0 221649 -2313.7978 -2313.7978 -0.04878084 -0.23966822 0.039047817 0.054277883 -2313.7978 0 Loop time of 1.24722 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 = -2313.61947227 -2313.79784289 -2313.79784289 Force two-norm initial, final = 23.5276 0.000350092 Force max component initial, final = 22.6346 0.0002592 Final line search alpha, max atom move = 1 0.0002592 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77847 | 0.77847 | 0.77847 | 0.0 | 62.42 Neigh | 0.31545 | 0.31545 | 0.31545 | 0.0 | 25.29 Comm | 0.053788 | 0.053788 | 0.053788 | 0.0 | 4.31 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.05 Other | | 0.09871 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 304 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221649 -2315.334 -2315.334 -7324.1839 -213.08854 225.14244 -21984.606 -2315.334 0 221700 -2315.5268 -2315.5268 -2177.292 -531.56749 -2263.1348 -3737.1738 -2315.5268 0 221800 -2315.535 -2315.535 -6.791986 -16.123144 -21.527514 17.274699 -2315.535 0 221900 -2315.5352 -2315.5352 -3.9280675 1.4904687 -17.05301 3.7783385 -2315.5352 0 222000 -2315.5352 -2315.5352 -1.7358727 -1.9727664 -2.1396434 -1.0952085 -2315.5352 0 222100 -2315.5352 -2315.5352 1.0237212 0.49919606 1.5964975 0.97547018 -2315.5352 0 222200 -2315.5352 -2315.5352 -7.0176916 -16.201307 -4.4252041 -0.42656386 -2315.5352 0 222300 -2315.5352 -2315.5352 -0.23479168 -0.50035155 -0.11468963 -0.089333878 -2315.5352 0 222400 -2315.5352 -2315.5352 0.043557047 -0.15911711 0.089402343 0.20038591 -2315.5352 0 222500 -2315.5352 -2315.5352 0.0033737026 -0.01589676 0.0085115395 0.017506328 -2315.5352 0 222600 -2315.5352 -2315.5352 0.00041423075 0.00085709437 -0.0015933196 0.0019789175 -2315.5352 0 222654 -2315.5352 -2315.5352 0.0001467648 0.00022002545 8.8540682e-05 0.00013172827 -2315.5352 0 Loop time of 1.84275 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.33400795 -2315.53520363 -2315.53520363 Force two-norm initial, final = 24.7435 4.22481e-07 Force max component initial, final = 23.7787 2.37814e-07 Final line search alpha, max atom move = 1 2.37814e-07 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3125 | 1.3125 | 1.3125 | 0.0 | 71.23 Neigh | 0.28972 | 0.28972 | 0.28972 | 0.0 | 15.72 Comm | 0.072449 | 0.072449 | 0.072449 | 0.0 | 3.93 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.06 Other | | 0.1668 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 270 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222654 -2317.117 -2317.117 -7447.6971 -954.6694 577.20125 -21965.623 -2317.117 0 222700 -2317.3097 -2317.3097 -3.3174667 782.17208 -1020.2943 228.16981 -2317.3097 0 222800 -2317.3216 -2317.3216 -162.74976 -293.28381 -49.416688 -145.54877 -2317.3216 0 222900 -2317.3218 -2317.3218 69.187098 97.296986 39.652273 70.612034 -2317.3218 0 223000 -2317.3218 -2317.3218 3.8574382 13.57673 -6.5990214 4.5946064 -2317.3218 0 223100 -2317.3218 -2317.3218 3.5496729 -6.1686966 10.287685 6.5300306 -2317.3218 0 223200 -2317.3218 -2317.3218 0.079785495 0.21368338 0.33545062 -0.30977752 -2317.3218 0 223300 -2317.3218 -2317.3218 -0.02971198 0.025267777 0.083825767 -0.19822948 -2317.3218 0 223400 -2317.3218 -2317.3218 -0.0013229473 -0.0019640166 -0.00091963595 -0.0010851893 -2317.3218 0 223500 -2317.3218 -2317.3218 -1.0708617e-05 9.3635624e-07 -2.4680343e-05 -8.3818652e-06 -2317.3218 0 223600 -2317.3218 -2317.3218 8.3529746e-08 1.8381286e-07 1.4580231e-08 5.2196144e-08 -2317.3218 0 223611 -2317.3218 -2317.3218 -6.5462832e-08 -1.2866684e-07 7.7149777e-10 -6.8493157e-08 -2317.3218 0 Loop time of 1.7699 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.11704293 -2317.32184201 -2317.32184201 Force two-norm initial, final = 24.7663 1.81907e-10 Force max component initial, final = 23.7442 1.38989e-10 Final line search alpha, max atom move = 1 1.38989e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2503 | 1.2503 | 1.2503 | 0.0 | 70.64 Neigh | 0.29078 | 0.29078 | 0.29078 | 0.0 | 16.43 Comm | 0.070043 | 0.070043 | 0.070043 | 0.0 | 3.96 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.06 Other | | 0.1575 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 276 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223611 -2318.8319 -2318.8319 -7076.7524 -1929.4675 1097.4515 -20398.241 -2318.8319 0 223700 -2319.007 -2319.007 228.39208 485.86843 741.59033 -542.28253 -2319.007 0 223800 -2319.0099 -2319.0099 -10.710915 -6.252577 -12.135986 -13.744182 -2319.0099 0 223900 -2319.01 -2319.01 -19.347453 1.0824836 -28.034893 -31.08995 -2319.01 0 224000 -2319.01 -2319.01 -4.7962197 -3.180424 -5.1629712 -6.0452638 -2319.01 0 224100 -2319.01 -2319.01 -0.18611608 -0.22057253 -0.24129197 -0.096483754 -2319.01 0 224200 -2319.01 -2319.01 -0.41991786 -0.73445144 0.46457294 -0.98987509 -2319.01 0 224300 -2319.01 -2319.01 0.0026684616 0.0050749371 0.0037680831 -0.0008376353 -2319.01 0 224328 -2319.01 -2319.01 0.00031858417 -0.00021943703 0.0054168169 -0.0042416273 -2319.01 0 Loop time of 1.36045 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.83185825 -2319.00998363 -2319.00998363 Force two-norm initial, final = 23.1083 7.64244e-06 Force max component initial, final = 22.0372 5.84896e-06 Final line search alpha, max atom move = 1 5.84896e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89633 | 0.89633 | 0.89633 | 0.0 | 65.89 Neigh | 0.2965 | 0.2965 | 0.2965 | 0.0 | 21.79 Comm | 0.055893 | 0.055893 | 0.055893 | 0.0 | 4.11 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.05 Other | | 0.1109 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 284 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224328 -2320.2753 -2320.2753 -5846.5196 -2951.3164 1944.0835 -16532.326 -2320.2753 0 224400 -2320.3888 -2320.3888 106.50829 -350.89574 -798.72627 1469.1469 -2320.3888 0 224500 -2320.3922 -2320.3922 43.71768 -73.854675 165.18458 39.823136 -2320.3922 0 224600 -2320.3922 -2320.3922 -307.05107 -207.48309 -406.72959 -306.94055 -2320.3922 0 224700 -2320.3923 -2320.3923 -2.671169 -8.2422286 3.7851331 -3.5564115 -2320.3923 0 224800 -2320.3923 -2320.3923 -1.0613667 -0.70541051 -6.3730249 3.8943354 -2320.3923 0 224900 -2320.3923 -2320.3923 -0.55682999 -2.1361028 0.12990657 0.33570624 -2320.3923 0 225000 -2320.3923 -2320.3923 -0.15888902 0.52313538 -0.90475455 -0.095047897 -2320.3923 0 225002 -2320.3923 -2320.3923 -0.34282788 -1.2336536 0.24616542 -0.040995425 -2320.3923 0 Loop time of 1.31251 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 = -2320.27528351 -2320.39226085 -2320.39226085 Force two-norm initial, final = 19.0336 0.00150448 Force max component initial, final = 17.8514 0.00133152 Final line search alpha, max atom move = 1 0.00133152 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86939 | 0.86939 | 0.86939 | 0.0 | 66.24 Neigh | 0.27838 | 0.27838 | 0.27838 | 0.0 | 21.21 Comm | 0.053794 | 0.053794 | 0.053794 | 0.0 | 4.10 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.05 Other | | 0.1101 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 260 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225002 -2321.2132 -2321.2132 -3852.7882 -3937.735 2907.7181 -10528.348 -2321.2132 0 225100 -2321.2585 -2321.2585 37.017818 -97.624263 112.15224 96.525478 -2321.2585 0 225200 -2321.2597 -2321.2597 -0.70049636 21.447939 -9.6125685 -13.93686 -2321.2597 0 225300 -2321.2597 -2321.2597 0.4081514 1.2252293 1.5431024 -1.5438776 -2321.2597 0 225400 -2321.2597 -2321.2597 -0.52503443 -0.14612205 -0.44079615 -0.98818509 -2321.2597 0 225500 -2321.2597 -2321.2597 -0.18716572 -0.24962259 -0.11144503 -0.20042954 -2321.2597 0 225600 -2321.2597 -2321.2597 -0.090372599 -0.1031854 -0.06219642 -0.10573598 -2321.2597 0 225638 -2321.2597 -2321.2597 0.0018026221 -0.005991493 0.0025301615 0.0088691977 -2321.2597 0 Loop time of 1.17709 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.21324714 -2321.25971122 -2321.25971122 Force two-norm initial, final = 12.9989 2.48177e-05 Force max component initial, final = 11.3638 9.5736e-06 Final line search alpha, max atom move = 1 9.5736e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79829 | 0.79829 | 0.79829 | 0.0 | 67.82 Neigh | 0.23154 | 0.23154 | 0.23154 | 0.0 | 19.67 Comm | 0.047855 | 0.047855 | 0.047855 | 0.0 | 4.07 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.06 Other | | 0.09864 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 234 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225638 -2321.5019 -2321.5019 -1276.8404 -4616.8224 3968.574 -3182.2728 -2321.5019 0 225700 -2321.5063 -2321.5063 -156.58766 -305.92723 66.738451 -230.57421 -2321.5063 0 225800 -2321.5064 -2321.5064 17.132982 -121.36528 -4.4894885 177.25371 -2321.5064 0 225900 -2321.5064 -2321.5064 -3.005609 1.8546218 -5.2005569 -5.6708918 -2321.5064 0 226000 -2321.5064 -2321.5064 0.18332057 0.29017467 0.31488544 -0.055098422 -2321.5064 0 226100 -2321.5064 -2321.5064 0.031448882 0.057681734 -0.012777062 0.049441973 -2321.5064 0 226200 -2321.5064 -2321.5064 0.022023207 0.028439318 -0.0050806404 0.042710943 -2321.5064 0 226300 -2321.5064 -2321.5064 -0.0003165339 -0.0066414643 0.0020167463 0.0036751163 -2321.5064 0 226377 -2321.5064 -2321.5064 -9.4885165e-06 2.0910425e-05 7.3107688e-06 -5.6686743e-05 -2321.5064 0 Loop time of 1.24585 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.50190489 -2321.50641946 -2321.50641946 Force two-norm initial, final = 7.47824 2.41059e-07 Force max component initial, final = 4.98194 6.11706e-08 Final line search alpha, max atom move = 1 6.11706e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92051 | 0.92051 | 0.92051 | 0.0 | 73.89 Neigh | 0.16211 | 0.16211 | 0.16211 | 0.0 | 13.01 Comm | 0.048455 | 0.048455 | 0.048455 | 0.0 | 3.89 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.06 Other | | 0.1138 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226377 -2321.1803 -2321.1803 1435.1455 -4621.3718 4695.9139 4230.8945 -2321.1803 0 226400 -2321.1874 -2321.1874 -531.37228 -485.75937 -1082.2923 -26.065208 -2321.1874 0 226500 -2321.1883 -2321.1883 7.158573 7.2762556 5.7813033 8.4181603 -2321.1883 0 226600 -2321.1884 -2321.1884 -1.5603451 -0.057734837 -3.8516495 -0.77165098 -2321.1884 0 226700 -2321.1884 -2321.1884 -1.4284779 0.092991203 -0.14425267 -4.2341724 -2321.1884 0 226800 -2321.1884 -2321.1884 4.5482122 4.7274628 2.5838362 6.3333377 -2321.1884 0 226900 -2321.1884 -2321.1884 -0.069066173 -0.059972415 -0.17524156 0.028015453 -2321.1884 0 227000 -2321.1884 -2321.1884 0.0023119441 -0.0028670649 0.0051360589 0.0046668383 -2321.1884 0 227080 -2321.1884 -2321.1884 0.0020325268 0.0028140797 0.0012861385 0.0019973623 -2321.1884 0 Loop time of 1.21123 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.18034166 -2321.18835335 -2321.18835335 Force two-norm initial, final = 8.56622 5.04383e-06 Force max component initial, final = 5.06689 3.03734e-06 Final line search alpha, max atom move = 1 3.03734e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88595 | 0.88595 | 0.88595 | 0.0 | 73.15 Neigh | 0.16823 | 0.16823 | 0.16823 | 0.0 | 13.89 Comm | 0.046968 | 0.046968 | 0.046968 | 0.0 | 3.88 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.06 Other | | 0.1092 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 158 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 : 227080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227080 -2320.3787 -2320.3787 3785.5769 744.86396 222.33761 10389.529 -2320.3787 0 227100 -2320.4126 -2320.4126 -1.873424 -980.07829 2178.0567 -1203.5987 -2320.4126 0 227200 -2320.4174 -2320.4174 -1.5860012 10.531238 -27.62156 12.332319 -2320.4174 0 227300 -2320.4177 -2320.4177 -41.12287 -78.823579 39.033485 -83.578516 -2320.4177 0 227400 -2320.4177 -2320.4177 -0.44606248 -4.3665254 -3.8340691 6.862407 -2320.4177 0 227500 -2320.4177 -2320.4177 0.88776446 0.87141783 0.90422862 0.88764694 -2320.4177 0 227600 -2320.4177 -2320.4177 0.63644098 1.4745184 0.38510466 0.049699876 -2320.4177 0 227643 -2320.4177 -2320.4177 0.54416814 1.055156 0.29807316 0.27927529 -2320.4177 0 Loop time of 1.16097 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 = -2320.37872179 -2320.41773677 -2320.41773677 Force two-norm initial, final = 11.745 0.00129438 Force max component initial, final = 11.2113 0.00113888 Final line search alpha, max atom move = 1 0.00113888 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74593 | 0.74593 | 0.74593 | 0.0 | 64.25 Neigh | 0.26736 | 0.26736 | 0.26736 | 0.0 | 23.03 Comm | 0.048987 | 0.048987 | 0.048987 | 0.0 | 4.22 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.05 Other | | 0.09795 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 249 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227643 -2319.5443 -2319.5443 3985.7118 -3863.6084 4422.4066 11398.337 -2319.5443 0 227700 -2319.5896 -2319.5896 -215.59121 -103.33467 115.35066 -658.78962 -2319.5896 0 227800 -2319.5916 -2319.5916 -33.759102 -10.27777 -52.328089 -38.671448 -2319.5916 0 227900 -2319.5917 -2319.5917 -3.3320553 -8.2939411 -12.425776 10.723551 -2319.5917 0 228000 -2319.5917 -2319.5917 0.53610148 1.6810993 0.14072025 -0.21351506 -2319.5917 0 228100 -2319.5917 -2319.5917 -1.0986202 -1.2558228 1.2747079 -3.3147458 -2319.5917 0 228200 -2319.5917 -2319.5917 -1.7107839 -1.9108815 -0.92650223 -2.2949679 -2319.5917 0 228300 -2319.5917 -2319.5917 0.31452865 0.37481587 0.036873039 0.53189705 -2319.5917 0 228400 -2319.5917 -2319.5917 0.3414374 0.25361993 0.37386496 0.39682729 -2319.5917 0 228500 -2319.5917 -2319.5917 -0.0036083302 -0.0081163468 -0.0045493961 0.0018407525 -2319.5917 0 228577 -2319.5917 -2319.5917 0.00053045856 0.00034056349 0.00056012433 0.00069068786 -2319.5917 0 Loop time of 1.70364 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.54426791 -2319.59166908 -2319.59166908 Force two-norm initial, final = 14.3344 1.08709e-06 Force max component initial, final = 12.3026 7.45433e-07 Final line search alpha, max atom move = 1 7.45433e-07 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2165 | 1.2165 | 1.2165 | 0.0 | 71.41 Neigh | 0.26175 | 0.26175 | 0.26175 | 0.0 | 15.36 Comm | 0.06812 | 0.06812 | 0.06812 | 0.0 | 4.00 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.06 Other | | 0.1561 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 238 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228577 -2318.5707 -2318.5707 4623.9969 -3526.83 4122.7079 13276.113 -2318.5707 0 228600 -2318.6272 -2318.6272 -161.85367 21.891899 -222.86702 -284.5859 -2318.6272 0 228700 -2318.6336 -2318.6336 1.4688986 193.00395 -19.799953 -168.7973 -2318.6336 0 228800 -2318.634 -2318.634 -13.220033 -11.551338 -22.923422 -5.1853408 -2318.634 0 228900 -2318.634 -2318.634 6.472778 1.0045261 10.821176 7.592632 -2318.634 0 229000 -2318.634 -2318.634 0.65131043 -1.3548718 1.3724068 1.9363963 -2318.634 0 229004 -2318.634 -2318.634 -0.5647562 -0.88763784 -0.86090901 0.054278244 -2318.634 0 Loop time of 0.933645 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.57071474 -2318.63397686 -2318.63397686 Force two-norm initial, final = 16.087 0.00147787 Force max component initial, final = 14.3328 0.000958717 Final line search alpha, max atom move = 1 0.000958717 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58283 | 0.58283 | 0.58283 | 0.0 | 62.42 Neigh | 0.23381 | 0.23381 | 0.23381 | 0.0 | 25.04 Comm | 0.039695 | 0.039695 | 0.039695 | 0.0 | 4.25 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.05 Other | | 0.07671 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 215 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229004 -2317.6272 -2317.6272 4683.1316 -2975.737 3606.236 13418.896 -2317.6272 0 229100 -2317.6886 -2317.6886 51.173617 -13.426767 57.819487 109.12813 -2317.6886 0 229200 -2317.6892 -2317.6892 55.639031 188.26497 65.438053 -86.785925 -2317.6892 0 229300 -2317.6893 -2317.6893 37.211835 52.012821 30.242266 29.380419 -2317.6893 0 229400 -2317.6893 -2317.6893 -1.9694676 2.1443984 -10.831946 2.7791448 -2317.6893 0 229500 -2317.6893 -2317.6893 0.034109123 0.055434797 0.12994931 -0.083056738 -2317.6893 0 229600 -2317.6893 -2317.6893 -0.0097365642 0.081478516 0.057693603 -0.16838181 -2317.6893 0 229700 -2317.6893 -2317.6893 0.010540766 0.010695409 0.0017482836 0.019178607 -2317.6893 0 229788 -2317.6893 -2317.6893 0.066363901 0.064874688 0.12737844 0.0068385771 -2317.6893 0 Loop time of 1.46088 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 = -2317.62715117 -2317.68927405 -2317.68927405 Force two-norm initial, final = 15.9432 0.000154697 Force max component initial, final = 14.4911 0.000137587 Final line search alpha, max atom move = 1 0.000137587 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.027 | 1.027 | 1.027 | 0.0 | 70.30 Neigh | 0.24371 | 0.24371 | 0.24371 | 0.0 | 16.68 Comm | 0.058243 | 0.058243 | 0.058243 | 0.0 | 3.99 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.06 Other | | 0.1309 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 225 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229788 -2316.7979 -2316.7979 4193.6455 -2386.6852 3022.1162 11945.506 -2316.7979 0 229800 -2316.8379 -2316.8379 -456.27969 -1478.9014 -8.7331764 118.79546 -2316.8379 0 229900 -2316.8472 -2316.8472 -48.479701 -44.198559 -86.071536 -15.169008 -2316.8472 0 230000 -2316.8474 -2316.8474 -18.78081 -25.994044 -9.2526658 -21.095722 -2316.8474 0 230100 -2316.8474 -2316.8474 42.757873 31.35619 52.888127 44.0293 -2316.8474 0 230200 -2316.8474 -2316.8474 1.1877904 2.4872075 -0.26948929 1.3456531 -2316.8474 0 230300 -2316.8474 -2316.8474 0.011529575 0.21237007 -0.30356016 0.12577882 -2316.8474 0 230351 -2316.8474 -2316.8474 -0.27351064 -0.019375945 -0.59725637 -0.20389961 -2316.8474 0 Loop time of 1.09788 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.79792536 -2316.84744133 -2316.84744133 Force two-norm initial, final = 14.0925 0.000761242 Force max component initial, final = 12.9037 0.000645307 Final line search alpha, max atom move = 1 0.000645307 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73704 | 0.73704 | 0.73704 | 0.0 | 67.13 Neigh | 0.22062 | 0.22062 | 0.22062 | 0.0 | 20.10 Comm | 0.044991 | 0.044991 | 0.044991 | 0.0 | 4.10 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.05 Other | | 0.09446 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59724 ave 59724 max 59724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59724 Ave neighs/atom = 514.862 Neighbor list builds = 211 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230351 -2316.1256 -2316.1256 3499.8861 -1757.8723 2383.052 9874.4785 -2316.1256 0 230400 -2316.1571 -2316.1571 774.53719 713.44539 865.29739 744.86881 -2316.1571 0 230500 -2316.1591 -2316.1591 21.118032 42.85046 5.1513206 15.352315 -2316.1591 0 230600 -2316.1591 -2316.1591 4.5401388 8.9735681 7.0328776 -2.3860294 -2316.1591 0 230700 -2316.1592 -2316.1592 -6.1111488 0.29274736 -5.6298764 -12.996318 -2316.1592 0 230800 -2316.1592 -2316.1592 0.97505537 1.8161565 1.3039493 -0.19493976 -2316.1592 0 230829 -2316.1592 -2316.1592 -0.29250917 -1.1714564 -0.52436765 0.81829652 -2316.1592 0 Loop time of 1.02202 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.1256498 -2316.15915096 -2316.15915096 Force two-norm initial, final = 11.5702 0.0017257 Force max component initial, final = 10.6694 0.00126612 Final line search alpha, max atom move = 1 0.00126612 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62895 | 0.62895 | 0.62895 | 0.0 | 61.54 Neigh | 0.2678 | 0.2678 | 0.2678 | 0.0 | 26.20 Comm | 0.043552 | 0.043552 | 0.043552 | 0.0 | 4.26 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.05 Other | | 0.08106 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 514.793 Neighbor list builds = 244 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230829 -2315.6338 -2315.6338 2524.7024 -1339.8212 1694.5419 7219.3865 -2315.6338 0 230900 -2315.6517 -2315.6517 61.434513 75.4199 45.604444 63.279193 -2315.6517 0 231000 -2315.652 -2315.652 63.878678 42.252913 69.049853 80.33327 -2315.652 0 231100 -2315.652 -2315.652 2.1632363 12.531077 -4.8671761 -1.1741915 -2315.652 0 231200 -2315.652 -2315.652 0.36563773 -0.76003459 2.5731086 -0.71616077 -2315.652 0 231300 -2315.652 -2315.652 -0.70786285 -0.62338981 -0.9647484 -0.53545034 -2315.652 0 231400 -2315.652 -2315.652 -0.13700899 -0.26138226 -0.23747231 0.087827611 -2315.652 0 231500 -2315.652 -2315.652 0.17604976 0.20311373 0.2685306 0.056504952 -2315.652 0 231600 -2315.652 -2315.652 -0.0064020219 -0.0054090323 -0.0071071849 -0.0066898484 -2315.652 0 231615 -2315.652 -2315.652 -3.5048473e-06 0.00021544719 0.0025733773 -0.002799339 -2315.652 0 Loop time of 1.47414 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 = -2315.6338099 -2315.65201913 -2315.65201913 Force two-norm initial, final = 8.45972 7.79091e-06 Force max component initial, final = 7.80235 3.02534e-06 Final line search alpha, max atom move = 1 3.02534e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0533 | 1.0533 | 1.0533 | 0.0 | 71.45 Neigh | 0.22555 | 0.22555 | 0.22555 | 0.0 | 15.30 Comm | 0.058269 | 0.058269 | 0.058269 | 0.0 | 3.95 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.06 Other | | 0.1359 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 206 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231615 -2315.3311 -2315.3311 1527.7404 -841.21065 984.41471 4440.0171 -2315.3311 0 231700 -2315.338 -2315.338 117.26952 130.26744 70.387944 151.15317 -2315.338 0 231800 -2315.3381 -2315.3381 23.025449 19.044166 -0.1850755 50.217257 -2315.3381 0 231900 -2315.3381 -2315.3381 -2.5072672 -4.1359504 -2.2304643 -1.1553869 -2315.3381 0 232000 -2315.3381 -2315.3381 0.57887351 0.066223368 -0.049333201 1.7197304 -2315.3381 0 232100 -2315.3381 -2315.3381 0.026169881 -0.042723332 0.041082835 0.08015014 -2315.3381 0 232198 -2315.3381 -2315.3381 0.0011940546 0.0054202182 -0.0062260221 0.0043879677 -2315.3381 0 Loop time of 1.07966 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 = -2315.33107194 -2315.33806851 -2315.33806851 Force two-norm initial, final = 5.1933 1.65072e-05 Force max component initial, final = 4.79936 6.73054e-06 Final line search alpha, max atom move = 1 6.73054e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76534 | 0.76534 | 0.76534 | 0.0 | 70.89 Neigh | 0.1722 | 0.1722 | 0.1722 | 0.0 | 15.95 Comm | 0.04323 | 0.04323 | 0.04323 | 0.0 | 4.00 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.06 Other | | 0.09808 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 156 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232198 -2315.2217 -2315.2217 569.11477 -295.2824 363.63298 1638.9938 -2315.2217 0 232200 -2315.2218 -2315.2218 34.243092 256.58932 132.17719 -286.03724 -2315.2218 0 232300 -2315.2227 -2315.2227 -21.42752 -37.738722 23.406281 -49.950118 -2315.2227 0 232400 -2315.2227 -2315.2227 -0.29354791 0.9237609 -0.89957865 -0.90482598 -2315.2227 0 232488 -2315.2227 -2315.2227 0.022747477 0.11446742 0.10101002 -0.14723501 -2315.2227 0 Loop time of 0.571927 on 1 procs for 290 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.22172076 -2315.22269303 -2315.22269303 Force two-norm initial, final = 1.91471 0.000544737 Force max component initial, final = 1.77183 0.000159167 Final line search alpha, max atom move = 1 0.000159167 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37969 | 0.37969 | 0.37969 | 0.0 | 66.39 Neigh | 0.12007 | 0.12007 | 0.12007 | 0.0 | 20.99 Comm | 0.023659 | 0.023659 | 0.023659 | 0.0 | 4.14 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.06 Other | | 0.04811 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232488 -2315.3055 -2315.3055 -443.65855 141.06458 -267.50137 -1204.5389 -2315.3055 0 232500 -2315.3059 -2315.3059 49.885433 59.851174 56.968958 32.836167 -2315.3059 0 232600 -2315.3059 -2315.3059 -7.0193521 26.094714 -59.376236 12.223466 -2315.3059 0 232700 -2315.306 -2315.306 1.5391492 4.354145 1.3852091 -1.1219066 -2315.306 0 232800 -2315.306 -2315.306 0.49394104 0.80142098 -0.44181181 1.1222139 -2315.306 0 232855 -2315.306 -2315.306 0.21972917 -0.19868446 0.43957838 0.41829358 -2315.306 0 Loop time of 0.659551 on 1 procs for 367 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.30547347 -2315.30595626 -2315.30595626 Force two-norm initial, final = 1.38886 0.000691883 Force max component initial, final = 1.30221 0.000475209 Final line search alpha, max atom move = 1 0.000475209 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46909 | 0.46909 | 0.46909 | 0.0 | 71.12 Neigh | 0.10554 | 0.10554 | 0.10554 | 0.0 | 16.00 Comm | 0.026287 | 0.026287 | 0.026287 | 0.0 | 3.99 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.06 Other | | 0.05816 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 232855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232855 -2315.5829 -2315.5829 -1219.5153 764.41354 -709.56719 -3713.3921 -2315.5829 0 232900 -2315.588 -2315.588 -59.571838 -7.2033401 -42.733863 -128.77831 -2315.588 0 233000 -2315.5882 -2315.5882 4.894817 22.995562 11.910594 -20.221705 -2315.5882 0 233100 -2315.5882 -2315.5882 -7.0739047 -13.277713 -8.4407274 0.49672597 -2315.5882 0 233200 -2315.5882 -2315.5882 1.1061925 1.1494531 1.3867086 0.78241586 -2315.5882 0 233300 -2315.5882 -2315.5882 -0.71683682 -0.87130576 -0.66349384 -0.61571085 -2315.5882 0 233400 -2315.5882 -2315.5882 -0.097870695 -0.13035195 0.11028246 -0.27354259 -2315.5882 0 233493 -2315.5882 -2315.5882 0.2615543 0.42404142 0.20909766 0.15152381 -2315.5882 0 Loop time of 1.18169 on 1 procs for 638 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.58294496 -2315.58820156 -2315.58820156 Force two-norm initial, final = 4.33657 0.000698204 Force max component initial, final = 4.01438 0.000458363 Final line search alpha, max atom move = 1 0.000458363 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84381 | 0.84381 | 0.84381 | 0.0 | 71.41 Neigh | 0.18575 | 0.18575 | 0.18575 | 0.0 | 15.72 Comm | 0.046112 | 0.046112 | 0.046112 | 0.0 | 3.90 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.06 Other | | 0.1052 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 170 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233493 -2316.0512 -2316.0512 -2241.204 1214.5206 -1529.6745 -6408.4582 -2316.0512 0 233500 -2316.0617 -2316.0617 221.12362 -81.04926 196.99826 547.42187 -2316.0617 0 233600 -2316.0664 -2316.0664 13.9905 -48.090581 -16.046729 106.10881 -2316.0664 0 233700 -2316.0665 -2316.0665 13.753293 27.594769 11.102862 2.5622488 -2316.0665 0 233800 -2316.0665 -2316.0665 4.0484231 -2.4615317 10.56631 4.0404909 -2316.0665 0 233900 -2316.0665 -2316.0665 0.87498495 -5.0413113 -0.31327355 7.9795397 -2316.0665 0 234000 -2316.0665 -2316.0665 -0.0020591459 0.20347226 0.0071695 -0.2168192 -2316.0665 0 234100 -2316.0665 -2316.0665 0.044208743 0.023619122 0.023456015 0.085551091 -2316.0665 0 234200 -2316.0665 -2316.0665 -0.0011587263 0.0018144673 0.0026162775 -0.0079069237 -2316.0665 0 234300 -2316.0665 -2316.0665 1.114118e-05 1.1610019e-05 1.0502033e-05 1.1311488e-05 -2316.0665 0 234400 -2316.0665 -2316.0665 1.8436325e-07 -2.5555821e-08 5.9841854e-07 -1.977297e-08 -2316.0665 0 234410 -2316.0665 -2316.0665 -9.3772322e-09 -7.2328581e-09 -4.4898302e-08 2.3999463e-08 -2316.0665 0 Loop time of 1.65623 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.05124267 -2316.06651496 -2316.06651496 Force two-norm initial, final = 7.51253 1.0105e-10 Force max component initial, final = 6.92729 4.85266e-11 Final line search alpha, max atom move = 1 4.85266e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2309 | 1.2309 | 1.2309 | 0.0 | 74.32 Neigh | 0.20662 | 0.20662 | 0.20662 | 0.0 | 12.48 Comm | 0.063711 | 0.063711 | 0.063711 | 0.0 | 3.85 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.06 Other | | 0.1538 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 186 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234410 -2316.6992 -2316.6992 -3004.8181 1613.1855 -2008.922 -8618.7176 -2316.6992 0 234500 -2316.7273 -2316.7273 -211.52012 16.047459 -661.73044 11.122609 -2316.7273 0 234600 -2316.7278 -2316.7278 -4.4177316 4.426401 -9.2851475 -8.3944484 -2316.7278 0 234700 -2316.7278 -2316.7278 1.7768345 1.9820897 2.4334649 0.91494894 -2316.7278 0 234800 -2316.7278 -2316.7278 9.444388 2.4167879 17.073616 8.8427602 -2316.7278 0 234900 -2316.7278 -2316.7278 -0.22230046 -0.19989525 -0.10302553 -0.36398059 -2316.7278 0 235000 -2316.7278 -2316.7278 -0.077138465 0.0033217104 -0.080557993 -0.15417911 -2316.7278 0 235100 -2316.7278 -2316.7278 -0.012059057 -0.011471718 -0.011253953 -0.013451501 -2316.7278 0 235200 -2316.7278 -2316.7278 0.0003803005 0.00012886443 0.001692488 -0.0006804509 -2316.7278 0 235300 -2316.7278 -2316.7278 0.003672797 0.0055553988 0.0042638175 0.0011991746 -2316.7278 0 235400 -2316.7278 -2316.7278 -8.947449e-05 0.00012219427 0.00013307459 -0.00052369233 -2316.7278 0 235500 -2316.7278 -2316.7278 -0.00030584593 -7.6999996e-05 -0.00057721421 -0.0002633236 -2316.7278 0 235519 -2316.7278 -2316.7278 -6.3449067e-05 -3.6069826e-05 -8.9222301e-05 -6.5055073e-05 -2316.7278 0 Loop time of 2.00275 on 1 procs for 1109 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.69916439 -2316.72780638 -2316.72780638 Force two-norm initial, final = 10.098 1.25936e-07 Force max component initial, final = 9.31501 9.64126e-08 Final line search alpha, max atom move = 1 9.64126e-08 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4934 | 1.4934 | 1.4934 | 0.0 | 74.57 Neigh | 0.24231 | 0.24231 | 0.24231 | 0.0 | 12.10 Comm | 0.077263 | 0.077263 | 0.077263 | 0.0 | 3.86 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.06 Other | | 0.1883 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 212 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235519 -2317.505 -2317.505 -3668.5496 2076.57 -2575.9748 -10506.244 -2317.505 0 235600 -2317.5479 -2317.5479 -146.89256 -21.893554 -478.3718 59.587681 -2317.5479 0 235700 -2317.5485 -2317.5485 16.418376 20.082803 8.7859343 20.386391 -2317.5485 0 235800 -2317.5485 -2317.5485 -4.6175817 -15.867148 6.0187501 -4.0043472 -2317.5485 0 235900 -2317.5485 -2317.5485 0.73598835 -3.2661483 0.17005348 5.3040599 -2317.5485 0 236000 -2317.5485 -2317.5485 -0.030392968 -0.19452956 0.00044355857 0.1029071 -2317.5485 0 236100 -2317.5485 -2317.5485 -0.044299442 -0.20645516 -0.039870411 0.11342724 -2317.5485 0 236200 -2317.5485 -2317.5485 -0.034293109 -0.29986667 0.060171197 0.13681614 -2317.5485 0 236300 -2317.5485 -2317.5485 0.0032025081 0.00018177091 0.0095922397 -0.00016648625 -2317.5485 0 236400 -2317.5485 -2317.5485 0.00090436958 0.0010920003 0.00038535786 0.0012357506 -2317.5485 0 236406 -2317.5485 -2317.5485 0.00026514709 0.00017709351 0.0002845376 0.00033381017 -2317.5485 0 Loop time of 1.5458 on 1 procs for 887 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.50497014 -2317.54852985 -2317.54852985 Force two-norm initial, final = 12.3641 7.2811e-07 Force max component initial, final = 11.3526 3.60713e-07 Final line search alpha, max atom move = 1 3.60713e-07 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.158 | 1.158 | 1.158 | 0.0 | 74.92 Neigh | 0.18524 | 0.18524 | 0.18524 | 0.0 | 11.98 Comm | 0.059085 | 0.059085 | 0.059085 | 0.0 | 3.82 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.1423 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 176 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236406 -2318.4289 -2318.4289 -4133.4222 2495.9426 -3125.259 -11770.95 -2318.4289 0 236500 -2318.4843 -2318.4843 -851.51433 -603.41998 -501.76084 -1449.3622 -2318.4843 0 236600 -2318.485 -2318.485 2.8930374 4.710989 5.0788842 -1.1107609 -2318.485 0 236700 -2318.485 -2318.485 4.0235511 15.078952 -4.8048698 1.7965709 -2318.485 0 236800 -2318.485 -2318.485 -2.8387016 6.2807278 -6.3196666 -8.4771661 -2318.485 0 236900 -2318.485 -2318.485 0.30220474 0.72958868 0.29858649 -0.12156097 -2318.485 0 237000 -2318.485 -2318.485 0.051404966 0.12688581 0.034653411 -0.0073243255 -2318.485 0 237100 -2318.485 -2318.485 0.16959479 0.01731245 0.2456017 0.24587022 -2318.485 0 237200 -2318.485 -2318.485 -0.0088091831 -0.0202886 -0.0005314525 -0.0056074967 -2318.485 0 237300 -2318.485 -2318.485 -2.0936271e-05 -3.5574329e-05 2.559511e-06 -2.9793995e-05 -2318.485 0 237384 -2318.485 -2318.485 -2.7525747e-07 -1.6825651e-07 8.6495473e-07 -1.5224706e-06 -2318.485 0 Loop time of 1.76331 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.42890163 -2318.48502586 -2318.48502586 Force two-norm initial, final = 13.9513 2.70648e-09 Force max component initial, final = 12.7158 1.64476e-09 Final line search alpha, max atom move = 1 1.64476e-09 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2821 | 1.2821 | 1.2821 | 0.0 | 72.71 Neigh | 0.25226 | 0.25226 | 0.25226 | 0.0 | 14.31 Comm | 0.068763 | 0.068763 | 0.068763 | 0.0 | 3.90 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.06 Other | | 0.159 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 236 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237384 -2319.3946 -2319.3946 -4205.6178 2999.9436 -3592.9863 -12023.811 -2319.3946 0 237400 -2319.4457 -2319.4457 57.121338 1480.8289 613.99998 -1923.4649 -2319.4457 0 237500 -2319.4533 -2319.4533 365.87426 -319.44015 774.51439 642.54854 -2319.4533 0 237600 -2319.4538 -2319.4538 -50.626511 -156.74987 -127.62674 132.49708 -2319.4538 0 237700 -2319.4539 -2319.4539 -4.3536542 -6.3008953 -1.2569087 -5.5031586 -2319.4539 0 237800 -2319.4539 -2319.4539 -3.4843305 -3.185348 -6.3333067 -0.93433686 -2319.4539 0 237900 -2319.4539 -2319.4539 0.094593291 0.65644777 -0.42767841 0.055010517 -2319.4539 0 238000 -2319.4539 -2319.4539 0.20200599 -0.15137863 0.38711394 0.37028267 -2319.4539 0 238100 -2319.4539 -2319.4539 0.052056255 -0.025158384 0.10694558 0.07438157 -2319.4539 0 238200 -2319.4539 -2319.4539 -0.00071181866 0.0090879849 -0.013943921 0.0027204804 -2319.4539 0 238300 -2319.4539 -2319.4539 0.00016603344 0.00019985506 0.001026763 -0.00072851773 -2319.4539 0 238400 -2319.4539 -2319.4539 -0.00043207879 -0.00029349388 -0.00084992953 -0.00015281296 -2319.4539 0 238500 -2319.4539 -2319.4539 9.2907827e-07 8.5626265e-07 7.0432969e-07 1.2266425e-06 -2319.4539 0 238587 -2319.4539 -2319.4539 1.1098066e-07 1.6778084e-07 -2.2278118e-07 3.8794232e-07 -2319.4539 0 Loop time of 2.21617 on 1 procs for 1203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.39464764 -2319.45389076 -2319.45389076 Force two-norm initial, final = 14.4677 5.2135e-10 Force max component initial, final = 12.9852 4.18987e-10 Final line search alpha, max atom move = 1 4.18987e-10 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6095 | 1.6095 | 1.6095 | 0.0 | 72.63 Neigh | 0.31391 | 0.31391 | 0.31391 | 0.0 | 14.16 Comm | 0.086475 | 0.086475 | 0.086475 | 0.0 | 3.90 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.06 Other | | 0.2048 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 285 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238587 -2320.2726 -2320.2726 -3719.5397 3459.7518 -3899.0739 -10719.297 -2320.2726 0 238600 -2320.3126 -2320.3126 -3392.3702 -2341.9334 -5333.9135 -2501.2635 -2320.3126 0 238700 -2320.3201 -2320.3201 233.58453 83.160795 417.67052 199.92227 -2320.3201 0 238800 -2320.3207 -2320.3207 -10.026047 -6.7088457 -7.269505 -16.099789 -2320.3207 0 238900 -2320.3207 -2320.3207 3.8044186 11.053147 2.7260454 -2.365937 -2320.3207 0 239000 -2320.3207 -2320.3207 -0.085255199 -0.94286959 3.1367267 -2.4496227 -2320.3207 0 239100 -2320.3207 -2320.3207 -1.0635386 -2.2259447 -0.8216653 -0.14300576 -2320.3207 0 239200 -2320.3207 -2320.3207 -0.10522071 0.11692039 -0.3039541 -0.12862842 -2320.3207 0 239300 -2320.3207 -2320.3207 -0.23202293 -0.13925111 -0.44320338 -0.11361429 -2320.3207 0 239400 -2320.3207 -2320.3207 -0.0032641828 -0.0087689291 -0.012073758 0.011050138 -2320.3207 0 239452 -2320.3207 -2320.3207 -0.00012986346 0.00013670963 -0.00042813317 -9.816684e-05 -2320.3207 0 Loop time of 1.57771 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 = -2320.27260801 -2320.32066744 -2320.32066744 Force two-norm initial, final = 13.3363 2.52389e-06 Force max component initial, final = 11.5731 6.12829e-07 Final line search alpha, max atom move = 1 6.12829e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1433 | 1.1433 | 1.1433 | 0.0 | 72.47 Neigh | 0.22877 | 0.22877 | 0.22877 | 0.0 | 14.50 Comm | 0.061503 | 0.061503 | 0.061503 | 0.0 | 3.90 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.06 Other | | 0.143 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 210 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239452 -2320.8761 -2320.8761 -2437.2542 3796.7924 -4018.9061 -7089.6489 -2320.8761 0 239500 -2320.8969 -2320.8969 671.77091 1186.587 629.42319 199.30257 -2320.8969 0 239600 -2320.8981 -2320.8981 20.595636 38.075839 6.4952017 17.215869 -2320.8981 0 239700 -2320.8981 -2320.8981 6.6837741 0.50981849 15.752952 3.7885515 -2320.8981 0 239800 -2320.8981 -2320.8981 1.8498552 3.0543 0.39618474 2.0990807 -2320.8981 0 239900 -2320.8981 -2320.8981 1.657961 1.1952392 3.4225243 0.35611934 -2320.8981 0 240000 -2320.8981 -2320.8981 0.80844603 2.1339585 0.4220202 -0.13064062 -2320.8981 0 240100 -2320.8981 -2320.8981 -0.11815406 -0.23811723 0.022547546 -0.13889249 -2320.8981 0 240200 -2320.8981 -2320.8981 -0.69226293 -0.18322997 -0.7621569 -1.1314019 -2320.8981 0 240287 -2320.8981 -2320.8981 -0.012145004 0.024812021 -0.034065173 -0.027181862 -2320.8981 0 Loop time of 1.54558 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 = -2320.87605844 -2320.89811489 -2320.89811489 Force two-norm initial, final = 9.99295 5.43361e-05 Force max component initial, final = 7.6524 3.67693e-05 Final line search alpha, max atom move = 1 3.67693e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.129 | 1.129 | 1.129 | 0.0 | 73.05 Neigh | 0.2106 | 0.2106 | 0.2106 | 0.0 | 13.63 Comm | 0.060722 | 0.060722 | 0.060722 | 0.0 | 3.93 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.06 Other | | 0.1442 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 196 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 : 240287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240287 -2320.9838 -2320.9838 -334.367 4014.8969 -3769.7597 -1248.2382 -2320.9838 0 240300 -2320.9851 -2320.9851 58.737117 -24.559168 35.719465 165.05105 -2320.9851 0 240400 -2320.9852 -2320.9852 -3.894522 0.230002 -4.2320671 -7.681501 -2320.9852 0 240500 -2320.9852 -2320.9852 -1.3989195 -1.4159547 -2.0241298 -0.75667411 -2320.9852 0 240600 -2320.9852 -2320.9852 0.66382878 0.57936137 1.3996295 0.012495448 -2320.9852 0 240700 -2320.9852 -2320.9852 0.017659835 0.11003758 0.0059064452 -0.062964517 -2320.9852 0 240800 -2320.9852 -2320.9852 0.020971018 0.0017329785 0.045753412 0.015426663 -2320.9852 0 240900 -2320.9852 -2320.9852 0.00094666601 -0.0038017921 0.003673903 0.0029678872 -2320.9852 0 241000 -2320.9852 -2320.9852 -1.4566007e-06 0.00011349918 0.0003096089 -0.00042747789 -2320.9852 0 241100 -2320.9852 -2320.9852 8.1535693e-07 8.4587196e-07 4.3225779e-07 1.167941e-06 -2320.9852 0 241155 -2320.9852 -2320.9852 3.7698609e-08 3.8397474e-08 2.0594176e-08 5.4104178e-08 -2320.9852 0 Loop time of 1.46017 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.98383699 -2320.9852302 -2320.9852302 Force two-norm initial, final = 6.1083 9.4445e-11 Force max component initial, final = 4.3329 5.83906e-11 Final line search alpha, max atom move = 1 5.83906e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1646 | 1.1646 | 1.1646 | 0.0 | 79.76 Neigh | 0.096427 | 0.096427 | 0.096427 | 0.0 | 6.60 Comm | 0.053635 | 0.053635 | 0.053635 | 0.0 | 3.67 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.06 Other | | 0.1444 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241155 -2320.4405 -2320.4405 2519.3652 3888.669 -3128.006 6797.4326 -2320.4405 0 241200 -2320.4576 -2320.4576 246.5261 71.586475 343.78246 324.20936 -2320.4576 0 241300 -2320.4583 -2320.4583 167.38035 93.927796 205.25211 202.96114 -2320.4583 0 241400 -2320.4583 -2320.4583 0.035787691 -3.1279074 1.8037011 1.4315694 -2320.4583 0 241500 -2320.4583 -2320.4583 -0.72204068 -2.0316153 1.1636962 -1.2982029 -2320.4583 0 241600 -2320.4583 -2320.4583 1.2545164 -1.6120118 5.1302218 0.2453391 -2320.4583 0 241655 -2320.4583 -2320.4583 0.074096543 0.01863381 0.11539629 0.088259534 -2320.4583 0 Loop time of 1.01361 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.44046918 -2320.45828548 -2320.45828548 Force two-norm initial, final = 9.37427 0.000171664 Force max component initial, final = 7.33568 0.00012457 Final line search alpha, max atom move = 1 0.00012457 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66427 | 0.66427 | 0.66427 | 0.0 | 65.54 Neigh | 0.22439 | 0.22439 | 0.22439 | 0.0 | 22.14 Comm | 0.041122 | 0.041122 | 0.041122 | 0.0 | 4.06 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.05 Other | | 0.08322 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 206 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241655 -2319.2687 -2319.2687 5435.4231 3322.9247 -2231.1437 15214.488 -2319.2687 0 241700 -2319.3467 -2319.3467 152.28312 313.69844 1598.1195 -1454.9686 -2319.3467 0 241800 -2319.351 -2319.351 15.851585 87.52978 123.32131 -163.29633 -2319.351 0 241900 -2319.351 -2319.351 2.8082715 12.555224 -8.1980051 4.0675957 -2319.351 0 242000 -2319.351 -2319.351 -0.53117963 2.923849 -14.000736 9.4833485 -2319.351 0 242100 -2319.351 -2319.351 4.1686467 -0.28727934 7.943922 4.8492974 -2319.351 0 242200 -2319.351 -2319.351 0.31850923 2.0690895 -0.1718986 -0.94166322 -2319.351 0 242258 -2319.351 -2319.351 -0.0018749928 0.014692666 -0.0049674902 -0.015350154 -2319.351 0 Loop time of 1.18724 on 1 procs for 603 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.26865498 -2319.35100802 -2319.35100802 Force two-norm initial, final = 17.7046 4.02385e-05 Force max component initial, final = 16.4217 1.65668e-05 Final line search alpha, max atom move = 1 1.65668e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77775 | 0.77775 | 0.77775 | 0.0 | 65.51 Neigh | 0.26379 | 0.26379 | 0.26379 | 0.0 | 22.22 Comm | 0.049474 | 0.049474 | 0.049474 | 0.0 | 4.17 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.05 Other | | 0.09548 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 246 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242258 -2317.6763 -2317.6763 7733.1848 2489.7244 -1297.2131 22007.043 -2317.6763 0 242300 -2317.8312 -2317.8312 -149.92779 -181.41568 -150.22752 -118.14018 -2317.8312 0 242400 -2317.8385 -2317.8385 76.576435 190.52861 324.81954 -285.61885 -2317.8385 0 242500 -2317.8386 -2317.8386 -3.5687034 0.60946394 -5.2434015 -6.0721725 -2317.8386 0 242600 -2317.8386 -2317.8386 1.4406871 0.78943176 0.14269254 3.3899369 -2317.8386 0 242700 -2317.8386 -2317.8386 -0.22335931 -0.29892404 0.10971291 -0.48086682 -2317.8386 0 242800 -2317.8386 -2317.8386 0.16542231 -0.010084328 0.23885663 0.26749462 -2317.8386 0 242898 -2317.8386 -2317.8386 -0.013732946 -0.0017011471 -0.020213954 -0.019283738 -2317.8386 0 Loop time of 1.24193 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.67630334 -2317.83858462 -2317.83858462 Force two-norm initial, final = 25.0002 4.03926e-05 Force max component initial, final = 23.7608 2.18353e-05 Final line search alpha, max atom move = 1 2.18353e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84926 | 0.84926 | 0.84926 | 0.0 | 68.38 Neigh | 0.23545 | 0.23545 | 0.23545 | 0.0 | 18.96 Comm | 0.049893 | 0.049893 | 0.049893 | 0.0 | 4.02 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.06 Other | | 0.1064 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 220 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242898 -2315.923 -2315.923 8793.8816 1294.1575 -668.13386 25755.621 -2315.923 0 242900 -2315.9377 -2315.9377 699.06102 3046.8155 3612.7356 -4562.3681 -2315.9377 0 243000 -2316.1348 -2316.1348 -368.89856 99.529224 -50.601991 -1155.6229 -2316.1348 0 243100 -2316.1364 -2316.1364 -3.6575694 10.086065 -2.2860826 -18.77269 -2316.1364 0 243200 -2316.1364 -2316.1364 -10.679174 -0.7128493 -8.2443262 -23.080346 -2316.1364 0 243300 -2316.1364 -2316.1364 3.820209 0.04895601 6.0909824 5.3206884 -2316.1364 0 243400 -2316.1364 -2316.1364 2.1147125 2.999534 1.9653725 1.379231 -2316.1364 0 243500 -2316.1364 -2316.1364 0.70732325 0.74433558 1.5084466 -0.13081247 -2316.1364 0 243600 -2316.1364 -2316.1364 0.7574162 0.71084607 0.7986952 0.76270734 -2316.1364 0 243700 -2316.1364 -2316.1364 -0.50481122 1.1182799 -1.4874996 -1.145214 -2316.1364 0 243800 -2316.1364 -2316.1364 -0.031596418 -0.034775312 -0.049871808 -0.010142134 -2316.1364 0 243900 -2316.1364 -2316.1364 0.00017215083 -0.00041128272 0.0040866721 -0.0031589369 -2316.1364 0 244000 -2316.1364 -2316.1364 7.9661364e-06 -3.8693067e-05 -4.2264502e-05 0.00010485598 -2316.1364 0 244056 -2316.1364 -2316.1364 -7.1420987e-07 -8.0555582e-07 -3.0967315e-07 -1.0274006e-06 -2316.1364 0 Loop time of 2.01774 on 1 procs for 1158 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.9230145 -2316.13640869 -2316.13640869 Force two-norm initial, final = 29.0739 1.50243e-09 Force max component initial, final = 27.8209 1.10969e-09 Final line search alpha, max atom move = 1 1.10969e-09 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5063 | 1.5063 | 1.5063 | 0.0 | 74.65 Neigh | 0.24778 | 0.24778 | 0.24778 | 0.0 | 12.28 Comm | 0.077096 | 0.077096 | 0.077096 | 0.0 | 3.82 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.06 Other | | 0.1851 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 232 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244056 -2314.1977 -2314.1977 8981.2759 280.02502 -194.2464 26858.049 -2314.1977 0 244100 -2314.4133 -2314.4133 -69.644795 -1158.7349 1421.518 -471.71746 -2314.4133 0 244200 -2314.4224 -2314.4224 2.6805323 16.28754 42.060846 -50.306789 -2314.4224 0 244300 -2314.4228 -2314.4228 1.1185884 10.898882 24.294585 -31.837702 -2314.4228 0 244400 -2314.4228 -2314.4228 1.8910876 11.098776 -3.0526542 -2.3728592 -2314.4228 0 244500 -2314.4228 -2314.4228 0.92383638 6.3658147 -0.31333096 -3.2809746 -2314.4228 0 244600 -2314.4228 -2314.4228 0.12068054 -0.020687299 0.27018538 0.11254355 -2314.4228 0 244700 -2314.4228 -2314.4228 0.34040823 0.2726598 0.37581497 0.37274992 -2314.4228 0 244800 -2314.4228 -2314.4228 -0.084307961 0.51352096 0.039656025 -0.80610087 -2314.4228 0 244838 -2314.4228 -2314.4228 0.19412465 0.21129089 0.14824757 0.22283549 -2314.4228 0 Loop time of 1.52396 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.19766339 -2314.42281589 -2314.42281589 Force two-norm initial, final = 30.2541 0.000369705 Force max component initial, final = 29.0272 0.000240816 Final line search alpha, max atom move = 1 0.000240816 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0509 | 1.0509 | 1.0509 | 0.0 | 68.96 Neigh | 0.27734 | 0.27734 | 0.27734 | 0.0 | 18.20 Comm | 0.061278 | 0.061278 | 0.061278 | 0.0 | 4.02 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.06 Other | | 0.1334 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 256 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244838 -2312.6037 -2312.6037 8581.7962 -386.04551 146.63766 25984.796 -2312.6037 0 244900 -2312.8063 -2312.8063 -1034.0732 394.05642 -2865.1708 -631.10528 -2312.8063 0 245000 -2312.8111 -2312.8111 3.2105264 6.1534629 11.886603 -8.4084872 -2312.8111 0 245100 -2312.8111 -2312.8111 27.825328 32.712644 32.071265 18.692075 -2312.8111 0 245200 -2312.8111 -2312.8111 -2.0633717 -1.1946031 -3.2275312 -1.767981 -2312.8111 0 245300 -2312.8111 -2312.8111 0.0011585694 0.0025650998 0.00021492392 0.00069568437 -2312.8111 0 245400 -2312.8111 -2312.8111 3.3229739e-05 4.6097639e-05 6.4162017e-05 -1.0570439e-05 -2312.8111 0 245500 -2312.8111 -2312.8111 1.099433e-07 9.8671941e-08 4.6743245e-08 1.8441471e-07 -2312.8111 0 245510 -2312.8111 -2312.8111 4.6539622e-08 6.2677574e-09 -1.2574131e-08 1.4592524e-07 -2312.8111 0 Loop time of 1.31111 on 1 procs for 672 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.6037336 -2312.81114535 -2312.81114535 Force two-norm initial, final = 29.2503 2.04693e-10 Force max component initial, final = 28.0993 1.57793e-10 Final line search alpha, max atom move = 1 1.57793e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89686 | 0.89686 | 0.89686 | 0.0 | 68.41 Neigh | 0.24645 | 0.24645 | 0.24645 | 0.0 | 18.80 Comm | 0.052962 | 0.052962 | 0.052962 | 0.0 | 4.04 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.05 Other | | 0.1139 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 227 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245510 -2311.1879 -2311.1879 7756.3198 -853.64072 279.3174 23843.283 -2311.1879 0 245600 -2311.3605 -2311.3605 21.929168 45.789661 61.19051 -41.192667 -2311.3605 0 245700 -2311.3617 -2311.3617 86.620723 62.777955 113.94858 83.135632 -2311.3617 0 245800 -2311.3618 -2311.3618 -48.853167 -96.221038 -64.250001 13.911539 -2311.3618 0 245900 -2311.3618 -2311.3618 0.39160297 2.9439711 -3.1063338 1.3371715 -2311.3618 0 246000 -2311.3618 -2311.3618 2.1309635 2.4173464 2.6664091 1.3091352 -2311.3618 0 246100 -2311.3618 -2311.3618 -0.023641291 0.31661354 -0.075268716 -0.31226869 -2311.3618 0 246200 -2311.3618 -2311.3618 -0.069303008 0.068522331 -0.25939366 -0.017037693 -2311.3618 0 246300 -2311.3618 -2311.3618 0.00017970391 0.00023484666 0.00024296273 6.1302329e-05 -2311.3618 0 246400 -2311.3618 -2311.3618 2.8131455e-07 1.3356493e-06 -1.9236953e-06 1.4319897e-06 -2311.3618 0 246491 -2311.3618 -2311.3618 5.0163764e-08 7.6579622e-08 -3.741844e-08 1.1133011e-07 -2311.3618 0 Loop time of 1.83722 on 1 procs for 981 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.18785307 -2311.36183827 -2311.36183827 Force two-norm initial, final = 26.8382 2.6575e-10 Force max component initial, final = 25.7982 1.20455e-10 Final line search alpha, max atom move = 1 1.20455e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2848 | 1.2848 | 1.2848 | 0.0 | 69.93 Neigh | 0.31403 | 0.31403 | 0.31403 | 0.0 | 17.09 Comm | 0.073939 | 0.073939 | 0.073939 | 0.0 | 4.02 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.05 Other | | 0.1632 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59535 ave 59535 max 59535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59535 Ave neighs/atom = 513.233 Neighbor list builds = 284 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246491 -2309.9666 -2309.9666 6843.9556 -952.28665 338.60828 21145.545 -2309.9666 0 246500 -2310.0714 -2310.0714 -5288.021 -2009.4195 -15952.977 2098.3331 -2310.0714 0 246600 -2310.1021 -2310.1021 -198.17284 470.55448 195.31357 -1260.3866 -2310.1021 0 246700 -2310.1027 -2310.1027 -19.093166 -6.5889758 -35.630994 -15.059528 -2310.1027 0 246800 -2310.1027 -2310.1027 3.5996671 -6.0283931 -11.517135 28.344529 -2310.1027 0 246900 -2310.1027 -2310.1027 -0.071625266 2.6427206 -4.3174113 1.4598149 -2310.1027 0 247000 -2310.1027 -2310.1027 0.015310466 -0.88386246 -0.70687404 1.6366679 -2310.1027 0 247100 -2310.1027 -2310.1027 0.79492719 1.0429961 1.1744535 0.16733192 -2310.1027 0 247200 -2310.1027 -2310.1027 -0.11661136 -0.14652453 0.081133414 -0.28444295 -2310.1027 0 247300 -2310.1027 -2310.1027 0.028685103 0.047260921 0.020216884 0.018577505 -2310.1027 0 247400 -2310.1027 -2310.1027 -0.045916728 -0.049767476 -0.059307145 -0.028675564 -2310.1027 0 247500 -2310.1027 -2310.1027 -0.017557649 -0.026601284 -0.018056575 -0.0080150879 -2310.1027 0 247600 -2310.1027 -2310.1027 0.0016522149 -0.0025890765 0.0010054241 0.0065402972 -2310.1027 0 247700 -2310.1027 -2310.1027 -0.00019423862 0.0029537855 0.0016847657 -0.0052212671 -2310.1027 0 247800 -2310.1027 -2310.1027 -0.00035810456 -0.0015772527 -0.0014258443 0.0019287833 -2310.1027 0 247900 -2310.1027 -2310.1027 0.00018993153 0.0003783766 -0.00021126119 0.00040267918 -2310.1027 0 248000 -2310.1027 -2310.1027 2.3248492e-08 3.1060612e-08 3.9918427e-08 -1.233564e-09 -2310.1027 0 248069 -2310.1027 -2310.1027 9.4866481e-09 7.5437079e-09 -8.3136161e-11 2.0999373e-08 -2310.1027 0 Loop time of 2.68671 on 1 procs for 1578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.96664612 -2310.10268188 -2310.10268188 Force two-norm initial, final = 23.7931 3.36616e-11 Force max component initial, final = 22.8915 2.2733e-11 Final line search alpha, max atom move = 1 2.2733e-11 Iterations, force evaluations = 1578 3156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0663 | 2.0663 | 2.0663 | 0.0 | 76.91 Neigh | 0.26095 | 0.26095 | 0.26095 | 0.0 | 9.71 Comm | 0.1011 | 0.1011 | 0.1011 | 0.0 | 3.76 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.02 Modify | 0.0015845 | 0.0015845 | 0.0015845 | 0.0 | 0.06 Other | | 0.2563 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59511 ave 59511 max 59511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59511 Ave neighs/atom = 513.026 Neighbor list builds = 244 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248069 -2308.9393 -2308.9393 5706.9176 -1227.0278 345.8586 18001.922 -2308.9393 0 248100 -2309.0315 -2309.0315 230.30091 854.43868 -100.24227 -63.293687 -2309.0315 0 248200 -2309.0387 -2309.0387 -9.4690563 -171.05174 216.03742 -73.392848 -2309.0387 0 248300 -2309.0388 -2309.0388 -22.886053 -15.270436 -13.78352 -39.604204 -2309.0388 0 248400 -2309.0389 -2309.0389 -4.6053319 -21.341397 22.433196 -14.907795 -2309.0389 0 248500 -2309.0389 -2309.0389 -4.68452 -25.891587 2.7235675 9.1144595 -2309.0389 0 248600 -2309.0389 -2309.0389 -0.0059101009 0.027775962 -0.067451683 0.021945419 -2309.0389 0 248700 -2309.0389 -2309.0389 0.0026482238 0.0025828179 0.0026469351 0.0027149185 -2309.0389 0 248730 -2309.0389 -2309.0389 0.00063918119 0.00098358695 0.00025331503 0.00068064158 -2309.0389 0 Loop time of 1.3178 on 1 procs for 661 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.93927353 -2309.03887011 -2309.03887011 Force two-norm initial, final = 20.2773 1.37882e-06 Force max component initial, final = 19.4978 1.06582e-06 Final line search alpha, max atom move = 1 1.06582e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87453 | 0.87453 | 0.87453 | 0.0 | 66.36 Neigh | 0.27782 | 0.27782 | 0.27782 | 0.0 | 21.08 Comm | 0.054199 | 0.054199 | 0.054199 | 0.0 | 4.11 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.05 Other | | 0.1104 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 260 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248730 -2308.0979 -2308.0979 4668.713 -1113.2003 281.24444 14838.095 -2308.0979 0 248800 -2308.1649 -2308.1649 32.918576 114.15577 137.71737 -153.11742 -2308.1649 0 248900 -2308.1664 -2308.1664 -3.7561543 34.951723 -5.5099889 -40.710198 -2308.1664 0 249000 -2308.1664 -2308.1664 2.6702231 -3.5875575 5.9930143 5.6052126 -2308.1664 0 249100 -2308.1664 -2308.1664 -0.29144914 -0.18672706 0.060969172 -0.74858952 -2308.1664 0 249200 -2308.1664 -2308.1664 -0.052088914 0.10701419 0.12111597 -0.3843969 -2308.1664 0 249300 -2308.1664 -2308.1664 0.00049122839 0.00069841507 0.0024131285 -0.0016378584 -2308.1664 0 249400 -2308.1664 -2308.1664 1.3243614e-05 2.0958411e-05 7.3742036e-06 1.1398227e-05 -2308.1664 0 249500 -2308.1664 -2308.1664 -1.3179696e-06 -9.0802059e-07 -2.5004188e-06 -5.4546946e-07 -2308.1664 0 249527 -2308.1664 -2308.1664 3.7128142e-07 3.3331976e-07 3.7844577e-07 4.0207872e-07 -2308.1664 0 Loop time of 1.48004 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 = -2308.09786471 -2308.16636931 -2308.16636931 Force two-norm initial, final = 16.7174 7.06803e-10 Force max component initial, final = 16.0778 4.35673e-10 Final line search alpha, max atom move = 1 4.35673e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0767 | 1.0767 | 1.0767 | 0.0 | 72.75 Neigh | 0.20759 | 0.20759 | 0.20759 | 0.0 | 14.03 Comm | 0.057511 | 0.057511 | 0.057511 | 0.0 | 3.89 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.06 Other | | 0.1371 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 193 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249527 -2307.4346 -2307.4346 3579.8958 -1073.6681 180.17253 11633.183 -2307.4346 0 249600 -2307.4767 -2307.4767 188.86187 301.33653 426.42807 -161.17897 -2307.4767 0 249700 -2307.4777 -2307.4777 -17.445371 39.002063 -64.992425 -26.345751 -2307.4777 0 249800 -2307.4777 -2307.4777 -10.734756 -7.6751803 -7.4554038 -17.073685 -2307.4777 0 249900 -2307.4777 -2307.4777 1.1772741 -0.021358043 -17.362389 20.915569 -2307.4777 0 250000 -2307.4777 -2307.4777 -5.0627614 -6.880003 -2.7895458 -5.5187354 -2307.4777 0 250100 -2307.4777 -2307.4777 -0.6633017 2.9010673 -2.892019 -1.9989534 -2307.4777 0 250200 -2307.4777 -2307.4777 -0.0091998708 -0.016190275 -0.0075572065 -0.003852131 -2307.4777 0 250228 -2307.4777 -2307.4777 -0.016569036 -0.024923462 -0.049287068 0.024503422 -2307.4777 0 Loop time of 1.33141 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.43464538 -2307.4777181 -2307.4777181 Force two-norm initial, final = 13.1267 6.61759e-05 Force max component initial, final = 12.6096 5.34376e-05 Final line search alpha, max atom move = 1 5.34376e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92806 | 0.92806 | 0.92806 | 0.0 | 69.70 Neigh | 0.23198 | 0.23198 | 0.23198 | 0.0 | 17.42 Comm | 0.053641 | 0.053641 | 0.053641 | 0.0 | 4.03 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.06 Other | | 0.1168 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 214 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250228 -2306.9423 -2306.9423 2690.8624 -794.75862 172.37119 8694.9745 -2306.9423 0 250300 -2306.9662 -2306.9662 139.95879 141.2273 144.42619 134.22287 -2306.9662 0 250400 -2306.9665 -2306.9665 10.876851 5.456099 16.866317 10.308137 -2306.9665 0 250500 -2306.9665 -2306.9665 5.1141332 3.0928161 9.0844252 3.1651583 -2306.9665 0 250600 -2306.9665 -2306.9665 -4.193214 -8.0479712 -0.36588398 -4.1657869 -2306.9665 0 250700 -2306.9665 -2306.9665 0.09682523 -0.0055560824 1.1390522 -0.84302039 -2306.9665 0 250800 -2306.9665 -2306.9665 0.22364297 0.18908906 0.33298125 0.1488586 -2306.9665 0 250900 -2306.9665 -2306.9665 -0.18909586 -0.15955623 -0.6306317 0.22290035 -2306.9665 0 251000 -2306.9665 -2306.9665 0.26384743 0.23808169 0.35958692 0.19387367 -2306.9665 0 251100 -2306.9665 -2306.9665 -0.00097214719 -0.0061710765 -0.0028280913 0.0060827262 -2306.9665 0 251200 -2306.9665 -2306.9665 -2.2510498e-05 -5.7677843e-05 2.54502e-05 -3.5303851e-05 -2306.9665 0 251300 -2306.9665 -2306.9665 -1.024025e-06 -2.3450064e-06 5.1275823e-07 -1.2398267e-06 -2306.9665 0 251400 -2306.9665 -2306.9665 -1.8712188e-07 -1.5719825e-07 -1.1982904e-07 -2.8433835e-07 -2306.9665 0 251449 -2306.9665 -2306.9665 6.5452442e-08 1.2323686e-07 4.5605579e-08 2.7514889e-08 -2306.9665 0 Loop time of 2.08139 on 1 procs for 1221 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.94230701 -2306.96652816 -2306.96652816 Force two-norm initial, final = 9.80598 1.70563e-10 Force max component initial, final = 9.42745 1.3365e-10 Final line search alpha, max atom move = 1 1.3365e-10 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5795 | 1.5795 | 1.5795 | 0.0 | 75.89 Neigh | 0.22594 | 0.22594 | 0.22594 | 0.0 | 10.86 Comm | 0.079298 | 0.079298 | 0.079298 | 0.0 | 3.81 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.06 Other | | 0.1951 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 216 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251449 -2306.6139 -2306.6139 1794.9563 -569.93043 158.5592 5796.2403 -2306.6139 0 251500 -2306.6242 -2306.6242 -109.66807 340.36127 -465.98218 -203.38328 -2306.6242 0 251600 -2306.6248 -2306.6248 -25.020651 -55.618851 7.8782491 -27.32135 -2306.6248 0 251700 -2306.6248 -2306.6248 -1.5408231 -1.5744115 -1.257687 -1.7903709 -2306.6248 0 251800 -2306.6248 -2306.6248 -0.88681256 -1.9252887 0.10238777 -0.83753674 -2306.6248 0 251900 -2306.6248 -2306.6248 0.27655161 0.95167629 0.18201342 -0.30403488 -2306.6248 0 252000 -2306.6248 -2306.6248 -0.2802725 -0.23338285 -0.44748278 -0.15995185 -2306.6248 0 252100 -2306.6248 -2306.6248 0.21517978 0.018989104 0.35048353 0.2760667 -2306.6248 0 252200 -2306.6248 -2306.6248 -0.010011341 0.091120704 -0.097890363 -0.023264366 -2306.6248 0 252300 -2306.6248 -2306.6248 -5.7580784e-05 4.5625946e-05 0.00012489897 -0.00034326727 -2306.6248 0 252343 -2306.6248 -2306.6248 8.0854212e-06 5.4049386e-07 7.2061977e-06 1.6509572e-05 -2306.6248 0 Loop time of 1.55969 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.61387173 -2306.62477487 -2306.62477487 Force two-norm initial, final = 6.54008 3.203e-08 Force max component initial, final = 6.28589 1.79043e-08 Final line search alpha, max atom move = 1 1.79043e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1711 | 1.1711 | 1.1711 | 0.0 | 75.08 Neigh | 0.1798 | 0.1798 | 0.1798 | 0.0 | 11.53 Comm | 0.060355 | 0.060355 | 0.060355 | 0.0 | 3.87 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.06 Other | | 0.1473 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 168 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252343 -2306.4448 -2306.4448 902.25477 -247.08198 33.40992 2920.4364 -2306.4448 0 252400 -2306.4476 -2306.4476 -41.830531 -96.221576 -63.314054 34.044036 -2306.4476 0 252500 -2306.4477 -2306.4477 -4.9104657 3.595481 9.3641218 -27.691 -2306.4477 0 252600 -2306.4477 -2306.4477 -1.0409848 -5.5293768 0.96955506 1.4368674 -2306.4477 0 252700 -2306.4477 -2306.4477 0.55176373 0.25424107 0.41723189 0.98381822 -2306.4477 0 252800 -2306.4477 -2306.4477 0.18120236 -0.32111446 0.31430944 0.55041209 -2306.4477 0 252900 -2306.4477 -2306.4477 0.016280167 0.018744332 0.08968947 -0.0595933 -2306.4477 0 253000 -2306.4477 -2306.4477 0.0073109034 0.0088008549 0.0091248615 0.0040069937 -2306.4477 0 253100 -2306.4477 -2306.4477 -2.7779057e-07 -4.7999279e-06 6.2563575e-06 -2.2898014e-06 -2306.4477 0 253165 -2306.4477 -2306.4477 2.1398458e-07 2.3066309e-07 1.7320631e-07 2.3808436e-07 -2306.4477 0 Loop time of 1.39578 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.44477904 -2306.44767262 -2306.44767262 Force two-norm initial, final = 3.29392 5.43914e-10 Force max component initial, final = 3.16761 2.58236e-10 Final line search alpha, max atom move = 1 2.58236e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0566 | 1.0566 | 1.0566 | 0.0 | 75.70 Neigh | 0.15352 | 0.15352 | 0.15352 | 0.0 | 11.00 Comm | 0.053628 | 0.053628 | 0.053628 | 0.0 | 3.84 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.06 Other | | 0.131 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253165 -2306.4344 -2306.4344 140.90639 78.601474 33.019799 311.09791 -2306.4344 0 253200 -2306.4345 -2306.4345 -5.0598219 -6.4810161 -3.0016083 -5.6968413 -2306.4345 0 253300 -2306.4345 -2306.4345 -0.27354362 -3.1513815 1.6619611 0.66878951 -2306.4345 0 253400 -2306.4345 -2306.4345 1.0552509 1.8225046 1.3374073 0.0058408097 -2306.4345 0 253500 -2306.4345 -2306.4345 0.09380867 0.20074332 -0.33101774 0.41170043 -2306.4345 0 253600 -2306.4345 -2306.4345 0.022638873 0.05042494 0.012609991 0.0048816868 -2306.4345 0 253700 -2306.4345 -2306.4345 2.144957e-05 4.0506925e-05 0.00016610215 -0.00014226037 -2306.4345 0 253800 -2306.4345 -2306.4345 5.0904937e-06 5.9677953e-06 4.2607028e-06 5.0429829e-06 -2306.4345 0 253865 -2306.4345 -2306.4345 -1.1220632e-07 3.5693244e-07 -1.2460272e-06 5.5247577e-07 -2306.4345 0 Loop time of 1.14668 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 = -2306.43443469 -2306.43445943 -2306.43445943 Force two-norm initial, final = 0.357561 1.76434e-09 Force max component initial, final = 0.337454 1.3516e-09 Final line search alpha, max atom move = 1 1.3516e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93507 | 0.93507 | 0.93507 | 0.0 | 81.55 Neigh | 0.046535 | 0.046535 | 0.046535 | 0.0 | 4.06 Comm | 0.042621 | 0.042621 | 0.042621 | 0.0 | 3.72 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.07 Other | | 0.1215 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 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 : 253865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253865 -2306.5815 -2306.5815 -750.98192 202.53619 -29.997442 -2425.4845 -2306.5815 0 253900 -2306.5833 -2306.5833 19.189048 129.87752 -66.130856 -6.1795204 -2306.5833 0 254000 -2306.5835 -2306.5835 -2.9236537 -6.2116259 0.44567826 -3.0050135 -2306.5835 0 254100 -2306.5835 -2306.5835 -0.16730612 -0.14835412 -0.52161827 0.16805403 -2306.5835 0 254200 -2306.5835 -2306.5835 0.023676362 -0.035320843 0.032325616 0.074024312 -2306.5835 0 254216 -2306.5835 -2306.5835 0.13871936 0.087095346 0.062170501 0.26689223 -2306.5835 0 Loop time of 0.661216 on 1 procs for 351 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.58145361 -2306.58346201 -2306.58346201 Force two-norm initial, final = 2.73197 0.00039519 Force max component initial, final = 2.631 0.000289506 Final line search alpha, max atom move = 1 0.000289506 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47456 | 0.47456 | 0.47456 | 0.0 | 71.77 Neigh | 0.097197 | 0.097197 | 0.097197 | 0.0 | 14.70 Comm | 0.02646 | 0.02646 | 0.02646 | 0.0 | 4.00 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.06 Other | | 0.06253 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59479 ave 59479 max 59479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59479 Ave neighs/atom = 512.75 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 : 254216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254216 -2306.8872 -2306.8872 -1557.1139 489.4751 -139.20278 -5021.6142 -2306.8872 0 254300 -2306.8959 -2306.8959 -28.614337 -10.718514 8.8262824 -83.95078 -2306.8959 0 254400 -2306.896 -2306.896 1.1778266 0.032323931 0.36097883 3.1401771 -2306.896 0 254500 -2306.896 -2306.896 -1.0044137 -1.2351197 -1.0688446 -0.70927682 -2306.896 0 254600 -2306.896 -2306.896 -0.33221085 -0.16207506 -0.38664018 -0.44791732 -2306.896 0 254673 -2306.896 -2306.896 -0.14367577 0.45085774 -0.021656503 -0.86022855 -2306.896 0 Loop time of 0.83934 on 1 procs for 457 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.88723116 -2306.89602194 -2306.89602194 Force two-norm initial, final = 5.66504 0.00123129 Force max component initial, final = 5.44675 0.000933054 Final line search alpha, max atom move = 1 0.000933054 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58941 | 0.58941 | 0.58941 | 0.0 | 70.22 Neigh | 0.14032 | 0.14032 | 0.14032 | 0.0 | 16.72 Comm | 0.033917 | 0.033917 | 0.033917 | 0.0 | 4.04 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.06 Other | | 0.07511 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59487 ave 59487 max 59487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59487 Ave neighs/atom = 512.819 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254673 -2307.3568 -2307.3568 -2339.3965 653.72489 -122.99669 -7548.9176 -2307.3568 0 254700 -2307.3749 -2307.3749 -136.12165 -968.12535 98.417341 461.34306 -2307.3749 0 254800 -2307.3771 -2307.3771 -39.410372 -23.929809 -28.538506 -65.7628 -2307.3771 0 254900 -2307.3771 -2307.3771 29.672034 24.761598 62.500292 1.7542108 -2307.3771 0 255000 -2307.3771 -2307.3771 -4.166016 -7.2404264 -3.0572401 -2.2003813 -2307.3771 0 255100 -2307.3771 -2307.3771 -2.7079429 2.5378458 -8.4713992 -2.1902753 -2307.3771 0 255200 -2307.3771 -2307.3771 -1.0460157 0.9022852 -3.2875615 -0.75277083 -2307.3771 0 255300 -2307.3771 -2307.3771 -0.24920453 -0.5190326 0.34458591 -0.5731669 -2307.3771 0 255400 -2307.3771 -2307.3771 0.043313841 0.020259921 0.049176795 0.060504805 -2307.3771 0 255500 -2307.3771 -2307.3771 -3.6569496e-05 -5.849726e-05 -7.4109218e-06 -4.3800307e-05 -2307.3771 0 255600 -2307.3771 -2307.3771 -1.0716499e-06 -9.7542767e-07 -1.0130219e-06 -1.2265003e-06 -2307.3771 0 255651 -2307.3771 -2307.3771 5.6247755e-07 -1.0573375e-07 7.9411267e-07 9.9905372e-07 -2307.3771 0 Loop time of 1.72689 on 1 procs for 978 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.35681553 -2307.37714811 -2307.37714811 Force two-norm initial, final = 8.50839 1.39635e-09 Force max component initial, final = 8.18692 1.08349e-09 Final line search alpha, max atom move = 1 1.08349e-09 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2604 | 1.2604 | 1.2604 | 0.0 | 72.98 Neigh | 0.23739 | 0.23739 | 0.23739 | 0.0 | 13.75 Comm | 0.067967 | 0.067967 | 0.067967 | 0.0 | 3.94 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.07 Other | | 0.1598 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59479 ave 59479 max 59479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59479 Ave neighs/atom = 512.75 Neighbor list builds = 228 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255651 -2307.9961 -2307.9961 -3151.7151 812.47846 -199.01703 -10068.607 -2307.9961 0 255700 -2308.0313 -2308.0313 -27.338032 -41.056664 39.875497 -80.832929 -2308.0313 0 255800 -2308.0329 -2308.0329 -4.6307124 -7.8716702 -10.825139 4.8046717 -2308.0329 0 255900 -2308.0329 -2308.0329 5.005453 14.547206 -2.4803834 2.9495366 -2308.0329 0 256000 -2308.0329 -2308.0329 -8.3760193 -6.4037259 -3.2581193 -15.466213 -2308.0329 0 256100 -2308.0329 -2308.0329 -1.141819 -2.1119863 0.10636618 -1.4198369 -2308.0329 0 256200 -2308.0329 -2308.0329 -0.38663841 -0.35094796 -0.14075171 -0.66821555 -2308.0329 0 256300 -2308.0329 -2308.0329 -0.58959843 -0.89983789 -0.7777047 -0.091252709 -2308.0329 0 256400 -2308.0329 -2308.0329 0.12393108 0.87010638 -0.6367696 0.13845646 -2308.0329 0 256500 -2308.0329 -2308.0329 -0.00054927914 -0.0059710303 0.0023635832 0.0019596096 -2308.0329 0 256600 -2308.0329 -2308.0329 -9.1837622e-05 -0.00015199824 -5.1288629e-05 -7.2225999e-05 -2308.0329 0 256666 -2308.0329 -2308.0329 -4.1955489e-07 -4.8331201e-07 -4.6320182e-07 -3.1215084e-07 -2308.0329 0 Loop time of 1.78768 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 = -2307.99606646 -2308.0328911 -2308.0328911 Force two-norm initial, final = 11.3436 2.22329e-09 Force max component initial, final = 10.9173 5.3414e-10 Final line search alpha, max atom move = 1 5.3414e-10 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3446 | 1.3446 | 1.3446 | 0.0 | 75.22 Neigh | 0.19908 | 0.19908 | 0.19908 | 0.0 | 11.14 Comm | 0.069365 | 0.069365 | 0.069365 | 0.0 | 3.88 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.06 Other | | 0.1732 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 Neighbor list builds = 194 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256666 -2308.813 -2308.813 -3893.7087 953.64351 -195.34931 -12439.42 -2308.813 0 256700 -2308.8656 -2308.8656 -871.14453 -1929.4504 728.55568 -1412.5388 -2308.8656 0 256800 -2308.871 -2308.871 -118.72574 -216.11709 8.2384183 -148.29855 -2308.871 0 256900 -2308.8711 -2308.8711 -9.3447891 -1.8002285 -17.627321 -8.6068173 -2308.8711 0 257000 -2308.8711 -2308.8711 -2.6594362 0.43455818 3.3355229 -11.74839 -2308.8711 0 257100 -2308.8711 -2308.8711 0.29014113 0.38891505 0.24990542 0.23160291 -2308.8711 0 257200 -2308.8711 -2308.8711 -0.91956036 -1.205794 -0.55495372 -0.99793338 -2308.8711 0 257300 -2308.8711 -2308.8711 0.0097343312 0.097056819 -0.037221338 -0.030632487 -2308.8711 0 257318 -2308.8711 -2308.8711 0.044428256 0.046397646 0.029279653 0.05760747 -2308.8711 0 Loop time of 1.25392 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 = -2308.81300352 -2308.87111982 -2308.87111982 Force two-norm initial, final = 14.0174 8.64856e-05 Force max component initial, final = 13.4843 6.2446e-05 Final line search alpha, max atom move = 1 6.2446e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85885 | 0.85885 | 0.85885 | 0.0 | 68.49 Neigh | 0.23198 | 0.23198 | 0.23198 | 0.0 | 18.50 Comm | 0.051214 | 0.051214 | 0.051214 | 0.0 | 4.08 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.06 Other | | 0.111 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 216 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257318 -2309.816 -2309.816 -4648.3537 997.41917 -153.78029 -14788.7 -2309.816 0 257400 -2309.8976 -2309.8976 -1020.2435 -597.94617 -433.90726 -2028.8771 -2309.8976 0 257500 -2309.8996 -2309.8996 16.401884 99.075404 71.008723 -120.87848 -2309.8996 0 257600 -2309.8996 -2309.8996 -38.032122 19.409605 -93.150467 -40.355503 -2309.8996 0 257700 -2309.8996 -2309.8996 -4.1925792 -9.1515851 2.7482619 -6.1744145 -2309.8996 0 257800 -2309.8996 -2309.8996 0.84432093 2.0741762 1.3312868 -0.87250012 -2309.8996 0 257900 -2309.8996 -2309.8996 -0.43352488 -1.0058932 -0.31076034 0.016078943 -2309.8996 0 258000 -2309.8996 -2309.8996 -2.2817097 -0.99834442 -1.0265589 -4.8202259 -2309.8996 0 258100 -2309.8996 -2309.8996 -0.23901403 -0.033450455 -0.41103768 -0.27255394 -2309.8996 0 258200 -2309.8996 -2309.8996 0.058154895 0.033385263 0.095222255 0.045857166 -2309.8996 0 258249 -2309.8996 -2309.8996 -0.0057583161 -0.0059177856 -0.03602183 0.024664668 -2309.8996 0 Loop time of 1.67951 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.81595182 -2309.89961402 -2309.89961402 Force two-norm initial, final = 16.6577 7.96119e-05 Force max component initial, final = 16.0253 3.90198e-05 Final line search alpha, max atom move = 1 3.90198e-05 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1774 | 1.1774 | 1.1774 | 0.0 | 70.10 Neigh | 0.2825 | 0.2825 | 0.2825 | 0.0 | 16.82 Comm | 0.06818 | 0.06818 | 0.06818 | 0.0 | 4.06 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.06 Other | | 0.1502 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 276 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258249 -2311.0084 -2311.0084 -5499.2658 892.03292 -275.80284 -17114.028 -2311.0084 0 258300 -2311.1169 -2311.1169 1180.6715 1083.1026 1191.6562 1267.2559 -2311.1169 0 258400 -2311.1222 -2311.1222 -59.226515 -131.36057 -46.566253 0.24727404 -2311.1222 0 258500 -2311.1222 -2311.1222 8.3654942 8.1304668 5.2108119 11.755204 -2311.1222 0 258600 -2311.1222 -2311.1222 1.7840603 2.4415007 0.69982527 2.2108549 -2311.1222 0 258700 -2311.1222 -2311.1222 -1.114858 4.8737929 -3.155208 -5.0631588 -2311.1222 0 258767 -2311.1222 -2311.1222 -0.12438595 -0.44598465 -0.073829521 0.14665631 -2311.1222 0 Loop time of 1.04086 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.00837831 -2311.12221889 -2311.12221889 Force two-norm initial, final = 19.2602 0.000597229 Force max component initial, final = 18.5376 0.000482825 Final line search alpha, max atom move = 1 0.000482825 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67069 | 0.67069 | 0.67069 | 0.0 | 64.44 Neigh | 0.23811 | 0.23811 | 0.23811 | 0.0 | 22.88 Comm | 0.044327 | 0.044327 | 0.044327 | 0.0 | 4.26 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.05 Other | | 0.08705 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 228 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258767 -2312.3899 -2312.3899 -6281.97 676.4265 -245.74898 -19276.587 -2312.3899 0 258800 -2312.5223 -2312.5223 605.01362 -543.84697 178.97585 2179.912 -2312.5223 0 258900 -2312.5358 -2312.5358 1.9013203 16.521196 -0.74112839 -10.076107 -2312.5358 0 259000 -2312.5358 -2312.5358 -51.909357 0.28654813 -60.288404 -95.726215 -2312.5358 0 259100 -2312.5358 -2312.5358 0.75869383 1.3113619 0.50413095 0.46058863 -2312.5358 0 259200 -2312.5358 -2312.5358 -0.77852444 -1.0631477 -0.61951834 -0.65290726 -2312.5358 0 259300 -2312.5358 -2312.5358 -0.062358781 0.3937093 -0.24484553 -0.33594011 -2312.5358 0 259400 -2312.5358 -2312.5358 -0.018761497 -0.041829592 -0.10647524 0.09202034 -2312.5358 0 259500 -2312.5358 -2312.5358 0.0012472227 0.0013776085 -0.0011410811 0.0035051406 -2312.5358 0 259600 -2312.5358 -2312.5358 0.00012132167 8.1417991e-05 0.00015381502 0.00012873201 -2312.5358 0 259700 -2312.5358 -2312.5358 -8.0910554e-07 -6.4012992e-07 -8.124012e-07 -9.747855e-07 -2312.5358 0 259734 -2312.5358 -2312.5358 -6.0551342e-07 -5.4788923e-07 -5.2156964e-07 -7.4708139e-07 -2312.5358 0 Loop time of 1.64633 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.38985408 -2312.53583639 -2312.53583639 Force two-norm initial, final = 21.6732 1.53882e-09 Force max component initial, final = 20.8702 8.08862e-10 Final line search alpha, max atom move = 1 8.08862e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2296 | 1.2296 | 1.2296 | 0.0 | 74.69 Neigh | 0.19243 | 0.19243 | 0.19243 | 0.0 | 11.69 Comm | 0.065228 | 0.065228 | 0.065228 | 0.0 | 3.96 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.06 Other | | 0.1578 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259734 -2313.945 -2313.945 -6815.1863 424.35259 -202.59499 -20667.317 -2313.945 0 259800 -2314.1152 -2314.1152 145.48078 213.51771 107.09355 115.83108 -2314.1152 0 259900 -2314.1194 -2314.1194 -110.52582 34.569731 -141.1289 -225.01828 -2314.1194 0 260000 -2314.1194 -2314.1194 22.806651 69.16729 31.37338 -32.120717 -2314.1194 0 260100 -2314.1195 -2314.1195 2.6192321 3.3884065 3.2554017 1.2138879 -2314.1195 0 260200 -2314.1195 -2314.1195 -0.27631822 -5.8036478 4.9170438 0.057649399 -2314.1195 0 260300 -2314.1195 -2314.1195 0.93399127 0.15794101 1.3155773 1.3284555 -2314.1195 0 260400 -2314.1195 -2314.1195 0.056718864 0.079932148 0.071297164 0.018927279 -2314.1195 0 260500 -2314.1195 -2314.1195 2.1888162e-05 -9.7005345e-05 -8.7351834e-05 0.00025002167 -2314.1195 0 260506 -2314.1195 -2314.1195 0.00036228014 -0.00047531069 0.001393818 0.00016833311 -2314.1195 0 Loop time of 1.47628 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.94499636 -2314.11946696 -2314.11946696 Force two-norm initial, final = 23.2524 1.61897e-06 Force max component initial, final = 22.3641 1.50749e-06 Final line search alpha, max atom move = 1 1.50749e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98284 | 0.98284 | 0.98284 | 0.0 | 66.58 Neigh | 0.30355 | 0.30355 | 0.30355 | 0.0 | 20.56 Comm | 0.061834 | 0.061834 | 0.061834 | 0.0 | 4.19 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.07 Other | | 0.1268 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 282 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260506 -2315.6265 -2315.6265 -7141.0081 -70.408632 98.795535 -21451.411 -2315.6265 0 260600 -2315.8166 -2315.8166 -272.94409 -484.66461 -534.2673 200.09964 -2315.8166 0 260700 -2315.8178 -2315.8178 -5.2366229 84.865049 36.369123 -136.94404 -2315.8178 0 260800 -2315.8178 -2315.8178 -18.223964 -29.706313 -51.88579 26.920213 -2315.8178 0 260900 -2315.8178 -2315.8178 2.1915975 -4.3467873 5.3912899 5.5302898 -2315.8178 0 261000 -2315.8178 -2315.8178 -0.51464574 -0.32059773 -2.7073035 1.483964 -2315.8178 0 261100 -2315.8178 -2315.8178 0.0011942255 0.025461347 -0.02569663 0.0038179592 -2315.8178 0 261200 -2315.8178 -2315.8178 -0.0012156426 0.0097752958 0.00058475645 -0.01400698 -2315.8178 0 261300 -2315.8178 -2315.8178 2.7781803e-06 2.6683051e-06 3.4145257e-06 2.2517102e-06 -2315.8178 0 Loop time of 1.44359 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 = -2315.62645647 -2315.81780634 -2315.81780634 Force two-norm initial, final = 24.1445 6.41847e-09 Force max component initial, final = 23.1994 3.69087e-09 Final line search alpha, max atom move = 1 3.69087e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0103 | 1.0103 | 1.0103 | 0.0 | 69.99 Neigh | 0.24576 | 0.24576 | 0.24576 | 0.0 | 17.02 Comm | 0.058313 | 0.058313 | 0.058313 | 0.0 | 4.04 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.06 Other | | 0.1282 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 244 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261300 -2317.3391 -2317.3391 -7173.7635 -856.01772 389.88179 -21055.155 -2317.3391 0 261400 -2317.5259 -2317.5259 637.39664 1618.025 222.12333 72.041637 -2317.5259 0 261500 -2317.5267 -2317.5267 -3.9813815 -37.434392 1.0712645 24.418983 -2317.5267 0 261600 -2317.5267 -2317.5267 -3.0822753 2.763484 -6.4202022 -5.5901078 -2317.5267 0 261700 -2317.5267 -2317.5267 -27.422078 -24.309338 -13.25733 -44.699565 -2317.5267 0 261800 -2317.5268 -2317.5268 -2.8117851 -1.5566596 -2.6541389 -4.2245568 -2317.5268 0 261900 -2317.5268 -2317.5268 -2.2702827 -0.96728024 -3.8789155 -1.9646525 -2317.5268 0 262000 -2317.5268 -2317.5268 -0.045663148 -0.051219694 -0.012994517 -0.072775231 -2317.5268 0 262014 -2317.5268 -2317.5268 -0.082115103 -0.073116714 -0.099480981 -0.073747615 -2317.5268 0 Loop time of 1.35006 on 1 procs for 714 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.33912791 -2317.52675119 -2317.52675119 Force two-norm initial, final = 23.7348 0.000170868 Force max component initial, final = 22.758 0.000107471 Final line search alpha, max atom move = 1 0.000107471 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86905 | 0.86905 | 0.86905 | 0.0 | 64.37 Neigh | 0.31526 | 0.31526 | 0.31526 | 0.0 | 23.35 Comm | 0.056754 | 0.056754 | 0.056754 | 0.0 | 4.20 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.05 Other | | 0.1081 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 300 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262014 -2318.9298 -2318.9298 -6667.1661 -1849.3882 893.8039 -19045.914 -2318.9298 0 262100 -2319.0791 -2319.0791 68.938731 75.611468 311.72587 -180.52115 -2319.0791 0 262200 -2319.082 -2319.082 16.462218 -0.0054133386 12.279471 37.112595 -2319.082 0 262300 -2319.082 -2319.082 22.507715 43.100236 -46.628789 71.051697 -2319.082 0 262400 -2319.082 -2319.082 0.060289461 3.7529726 -2.3729765 -1.1991277 -2319.082 0 262500 -2319.082 -2319.082 0.15313958 0.97895869 1.4269509 -1.9464908 -2319.082 0 262600 -2319.082 -2319.082 0.16672302 0.1881279 0.073370044 0.23867112 -2319.082 0 262690 -2319.082 -2319.082 0.026927798 0.014828234 0.027679885 0.038275275 -2319.082 0 Loop time of 1.12491 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.92984545 -2319.08199718 -2319.08199718 Force two-norm initial, final = 21.5644 6.19692e-05 Force max component initial, final = 20.575 4.1352e-05 Final line search alpha, max atom move = 1 4.1352e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75106 | 0.75106 | 0.75106 | 0.0 | 66.77 Neigh | 0.23841 | 0.23841 | 0.23841 | 0.0 | 21.19 Comm | 0.047196 | 0.047196 | 0.047196 | 0.0 | 4.20 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.05 Other | | 0.08752 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 260 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262690 -2320.1822 -2320.1822 -5098.2344 -2688.6741 1765.6678 -14371.697 -2320.1822 0 262700 -2320.2488 -2320.2488 -7057.4114 -12611.619 -3366.5294 -5194.0857 -2320.2488 0 262800 -2320.2689 -2320.2689 146.03828 -119.57737 406.15866 151.53355 -2320.2689 0 262900 -2320.2693 -2320.2693 31.923069 31.988705 25.52979 38.250711 -2320.2693 0 263000 -2320.2694 -2320.2694 -1.634181 -7.6364046 -5.5380035 8.2718652 -2320.2694 0 263100 -2320.2694 -2320.2694 0.49172348 0.42666792 0.5635254 0.48497711 -2320.2694 0 263200 -2320.2694 -2320.2694 0.053275958 0.047713432 0.068982656 0.043131786 -2320.2694 0 263300 -2320.2694 -2320.2694 -0.00071750998 -0.0017669008 -0.0033213515 0.0029357224 -2320.2694 0 263354 -2320.2694 -2320.2694 0.00014789126 0.00051925379 0.00016628058 -0.00024186058 -2320.2694 0 Loop time of 1.13322 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.18218096 -2320.2693579 -2320.2693579 Force two-norm initial, final = 16.5776 1.13163e-06 Force max component initial, final = 15.5181 5.60473e-07 Final line search alpha, max atom move = 1 5.60473e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75121 | 0.75121 | 0.75121 | 0.0 | 66.29 Neigh | 0.24428 | 0.24428 | 0.24428 | 0.0 | 21.56 Comm | 0.048072 | 0.048072 | 0.048072 | 0.0 | 4.24 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.05 Other | | 0.08889 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 266 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263354 -2320.8752 -2320.8752 -2873.9238 -3646.147 2799.7511 -7775.3754 -2320.8752 0 263400 -2320.8984 -2320.8984 -263.56353 -357.79637 -158.90395 -273.99029 -2320.8984 0 263500 -2320.8999 -2320.8999 -7.5367579 -91.696883 273.22908 -204.14247 -2320.8999 0 263600 -2320.9001 -2320.9001 0.46133756 4.2591452 -4.3275417 1.4524091 -2320.9001 0 263700 -2320.9001 -2320.9001 -0.95181673 0.087229251 1.1133954 -4.0560748 -2320.9001 0 263800 -2320.9001 -2320.9001 0.075426838 -0.083244322 -0.06840677 0.37793161 -2320.9001 0 263900 -2320.9001 -2320.9001 0.0026074874 -0.020870675 -0.002638362 0.031331499 -2320.9001 0 264000 -2320.9001 -2320.9001 0.00020766304 -0.00082208589 0.0011933358 0.00025173922 -2320.9001 0 264100 -2320.9001 -2320.9001 2.0046064e-07 5.4618335e-07 -6.7252246e-06 6.7804231e-06 -2320.9001 0 264158 -2320.9001 -2320.9001 1.2157927e-07 6.0239406e-08 3.7596864e-07 -7.1470231e-08 -2320.9001 0 Loop time of 1.24002 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 = -2320.87516633 -2320.90010916 -2320.90010916 Force two-norm initial, final = 10.076 4.31064e-10 Force max component initial, final = 8.3927 4.05689e-10 Final line search alpha, max atom move = 1 4.05689e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8984 | 0.8984 | 0.8984 | 0.0 | 72.45 Neigh | 0.1872 | 0.1872 | 0.1872 | 0.0 | 15.10 Comm | 0.049442 | 0.049442 | 0.049442 | 0.0 | 3.99 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.06 Other | | 0.1041 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 204 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264158 -2320.9132 -2320.9132 -120.66667 -4116.3354 3779.0773 -24.741901 -2320.9132 0 264200 -2320.9139 -2320.9139 0.52707577 0.30820094 0.81268152 0.46034484 -2320.9139 0 264300 -2320.9139 -2320.9139 0.00021569559 0.00046961763 2.9286552e-05 0.0001481826 -2320.9139 0 264319 -2320.9139 -2320.9139 -4.1172572e-05 1.3678373e-05 5.407247e-06 -0.00014260334 -2320.9139 0 Loop time of 0.206485 on 1 procs for 161 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 = -2320.91318089 -2320.91393633 -2320.91393633 Force two-norm initial, final = 6.03061 2.91544e-07 Force max component initial, final = 4.44233 1.53896e-07 Final line search alpha, max atom move = 1 1.53896e-07 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17631 | 0.17631 | 0.17631 | 0.0 | 85.39 Neigh | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 0.86 Comm | 0.0074492 | 0.0074492 | 0.0074492 | 0.0 | 3.61 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.06 Other | | 0.02077 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264319 -2320.3923 -2320.3923 2267.8587 -4109.2951 4278.0558 6634.8154 -2320.3923 0 264400 -2320.4101 -2320.4101 42.257347 41.561558 77.476617 7.7338662 -2320.4101 0 264500 -2320.4103 -2320.4103 6.4050115 2.7577644 -6.0441696 22.50144 -2320.4103 0 264600 -2320.4103 -2320.4103 -1.9411681 -6.0761341 0.35024415 -0.097614328 -2320.4103 0 264700 -2320.4103 -2320.4103 -0.15096505 -1.087407 0.53602668 0.098485195 -2320.4103 0 264800 -2320.4103 -2320.4103 -0.034560312 -0.043474618 -0.043976796 -0.016229523 -2320.4103 0 264900 -2320.4103 -2320.4103 -1.700777e-05 -0.00043040691 6.1061514e-05 0.00031832208 -2320.4103 0 265000 -2320.4103 -2320.4103 -3.1422945e-07 1.8000651e-05 -1.0787502e-05 -8.1558374e-06 -2320.4103 0 265062 -2320.4103 -2320.4103 -3.4228383e-07 3.6963119e-07 5.5692404e-07 -1.9534067e-06 -2320.4103 0 Loop time of 1.13503 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.39226962 -2320.41029507 -2320.41029507 Force two-norm initial, final = 9.86418 2.66681e-09 Force max component initial, final = 7.16021 2.10799e-09 Final line search alpha, max atom move = 1 2.10799e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8436 | 0.8436 | 0.8436 | 0.0 | 74.32 Neigh | 0.1465 | 0.1465 | 0.1465 | 0.0 | 12.91 Comm | 0.044838 | 0.044838 | 0.044838 | 0.0 | 3.95 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.06 Other | | 0.09929 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 156 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265062 -2319.5476 -2319.5476 4041.6698 830.72737 82.352786 11211.929 -2319.5476 0 265100 -2319.5894 -2319.5894 -184.67912 46.478933 -409.86747 -190.64882 -2319.5894 0 265200 -2319.5922 -2319.5922 13.454709 16.712256 -13.129697 36.781569 -2319.5922 0 265300 -2319.5923 -2319.5923 -10.876088 -43.938037 -1.1417658 12.451538 -2319.5923 0 265400 -2319.5923 -2319.5923 -2.3713612 -0.22324599 -3.1990863 -3.6917515 -2319.5923 0 265500 -2319.5923 -2319.5923 -2.9544449 -8.9442728 2.4937868 -2.4128488 -2319.5923 0 265600 -2319.5923 -2319.5923 0.10247868 0.088872422 0.2787923 -0.06022867 -2319.5923 0 265638 -2319.5923 -2319.5923 0.035814721 0.0062508433 0.036098951 0.065094369 -2319.5923 0 Loop time of 0.978654 on 1 procs for 576 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.54759938 -2319.59228499 -2319.59228499 Force two-norm initial, final = 12.6707 9.88647e-05 Force max component initial, final = 12.1014 7.02546e-05 Final line search alpha, max atom move = 1 7.02546e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64904 | 0.64904 | 0.64904 | 0.0 | 66.32 Neigh | 0.2108 | 0.2108 | 0.2108 | 0.0 | 21.54 Comm | 0.041241 | 0.041241 | 0.041241 | 0.0 | 4.21 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.05 Other | | 0.07693 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 224 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265638 -2318.5934 -2318.5934 4569.5095 -3400.4404 3906.2298 13202.739 -2318.5934 0 265700 -2318.6536 -2318.6536 -120.7529 -219.53482 -94.948494 -47.775396 -2318.6536 0 265800 -2318.6554 -2318.6554 5.8906358 6.6282049 -1.8972836 12.940986 -2318.6554 0 265900 -2318.6554 -2318.6554 -11.715677 -7.7306829 -6.2287243 -21.187623 -2318.6554 0 266000 -2318.6554 -2318.6554 -4.5695194 -5.6528613 -3.0245975 -5.0310995 -2318.6554 0 266087 -2318.6554 -2318.6554 -0.020961891 0.51950759 -0.46928348 -0.11310978 -2318.6554 0 Loop time of 0.801666 on 1 procs for 449 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.5934451 -2318.65538918 -2318.65538918 Force two-norm initial, final = 15.9026 0.00116921 Force max component initial, final = 14.2536 0.000561117 Final line search alpha, max atom move = 1 0.000561117 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5034 | 0.5034 | 0.5034 | 0.0 | 62.79 Neigh | 0.20344 | 0.20344 | 0.20344 | 0.0 | 25.38 Comm | 0.035078 | 0.035078 | 0.035078 | 0.0 | 4.38 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.05 Other | | 0.05925 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 223 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266087 -2317.5668 -2317.5668 4985.1444 -3052.1738 3635.469 14372.138 -2317.5668 0 266100 -2317.6256 -2317.6256 963.1064 1943.0009 1366.952 -420.63366 -2317.6256 0 266200 -2317.6392 -2317.6392 22.644934 77.369407 136.23632 -145.67092 -2317.6392 0 266300 -2317.6393 -2317.6393 25.439145 53.851517 -8.5660724 31.031992 -2317.6393 0 266400 -2317.6394 -2317.6394 -4.4339216 0.81849493 -1.4722185 -12.648041 -2317.6394 0 266500 -2317.6394 -2317.6394 0.29310108 -0.45538809 -0.58206331 1.9167546 -2317.6394 0 266600 -2317.6394 -2317.6394 0.49698044 -0.016611862 0.67104092 0.83651225 -2317.6394 0 266700 -2317.6394 -2317.6394 -0.87130435 0.15123201 -1.8347108 -0.93043423 -2317.6394 0 266800 -2317.6394 -2317.6394 0.00074342101 -0.14338194 -0.038633447 0.18424565 -2317.6394 0 266900 -2317.6394 -2317.6394 0.071425038 0.0740928 -0.0095122521 0.14969457 -2317.6394 0 267000 -2317.6394 -2317.6394 -0.034512805 -0.042383512 -0.021599076 -0.039555827 -2317.6394 0 267100 -2317.6394 -2317.6394 0.012288613 0.019471699 0.010415921 0.0069782201 -2317.6394 0 267200 -2317.6394 -2317.6394 4.4985552e-07 9.2210482e-07 -8.6391693e-07 1.2913787e-06 -2317.6394 0 267300 -2317.6394 -2317.6394 1.7852184e-07 3.5447431e-07 2.8030703e-07 -9.9215816e-08 -2317.6394 0 267317 -2317.6394 -2317.6394 -1.1450764e-08 2.1149621e-08 -1.1852759e-08 -4.3649155e-08 -2317.6394 0 Loop time of 1.84578 on 1 procs for 1230 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.56683802 -2317.63936275 -2317.63936275 Force two-norm initial, final = 17.0055 7.60795e-11 Force max component initial, final = 15.5204 4.71339e-11 Final line search alpha, max atom move = 1 4.71339e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3837 | 1.3837 | 1.3837 | 0.0 | 74.96 Neigh | 0.22897 | 0.22897 | 0.22897 | 0.0 | 12.40 Comm | 0.072196 | 0.072196 | 0.072196 | 0.0 | 3.91 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.06 Other | | 0.1595 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 245 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267317 -2316.6039 -2316.6039 4815.3979 -2663.1627 3157.1181 13952.238 -2316.6039 0 267400 -2316.6697 -2316.6697 46.356555 30.479872 13.886559 94.703234 -2316.6697 0 267500 -2316.6705 -2316.6705 -1.6297604 -30.856421 -16.840561 42.8077 -2316.6705 0 267600 -2316.6705 -2316.6705 66.01525 37.840235 35.719802 124.48571 -2316.6705 0 267700 -2316.6706 -2316.6706 -1.7050248 -4.374909 -3.3786501 2.6384847 -2316.6706 0 267800 -2316.6706 -2316.6706 -9.9861433 -8.2475162 -23.71895 2.0080361 -2316.6706 0 267844 -2316.6706 -2316.6706 0.2477954 -0.063796418 0.3386053 0.46857733 -2316.6706 0 Loop time of 0.916022 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 = -2316.60390299 -2316.67055197 -2316.67055197 Force two-norm initial, final = 16.3463 0.000680439 Force max component initial, final = 15.0717 0.00050615 Final line search alpha, max atom move = 1 0.00050615 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58463 | 0.58463 | 0.58463 | 0.0 | 63.82 Neigh | 0.22441 | 0.22441 | 0.22441 | 0.0 | 24.50 Comm | 0.039183 | 0.039183 | 0.039183 | 0.0 | 4.28 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.05 Other | | 0.06724 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59708 ave 59708 max 59708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59708 Ave neighs/atom = 514.724 Neighbor list builds = 246 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267844 -2315.7723 -2315.7723 4188.4071 -2191.3326 2557.5985 12198.955 -2315.7723 0 267900 -2315.822 -2315.822 -403.85885 -571.18067 -261.91664 -378.47925 -2315.822 0 268000 -2315.8233 -2315.8233 21.593346 20.273593 29.445739 15.060706 -2315.8233 0 268100 -2315.8235 -2315.8235 -8.0368751 3.0267768 -20.371754 -6.7656482 -2315.8235 0 268200 -2315.8235 -2315.8235 -1.5391238 1.7124919 -4.8935699 -1.4362934 -2315.8235 0 268300 -2315.8235 -2315.8235 -0.17429613 -0.29937307 -0.46018265 0.23666733 -2315.8235 0 268400 -2315.8235 -2315.8235 0.37883867 0.70983158 0.14612737 0.28055705 -2315.8235 0 268500 -2315.8235 -2315.8235 0.10625345 0.16690399 0.079253978 0.072602393 -2315.8235 0 268596 -2315.8235 -2315.8235 0.00048335649 0.011975983 -0.0021308651 -0.008395048 -2315.8235 0 Loop time of 1.19217 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.77231094 -2315.82347258 -2315.82347258 Force two-norm initial, final = 14.2232 7.43879e-05 Force max component initial, final = 13.1818 1.30257e-05 Final line search alpha, max atom move = 1 1.30257e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8542 | 0.8542 | 0.8542 | 0.0 | 71.65 Neigh | 0.19059 | 0.19059 | 0.19059 | 0.0 | 15.99 Comm | 0.047651 | 0.047651 | 0.047651 | 0.0 | 4.00 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.06 Other | | 0.0989 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 203 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268596 -2315.1056 -2315.1056 3442.9763 -1639.5015 2017.5144 9950.916 -2315.1056 0 268600 -2315.1147 -2315.1147 -7827.6708 -12547.048 -12507.667 1571.7021 -2315.1147 0 268700 -2315.1392 -2315.1392 147.71639 222.96035 141.68491 78.50391 -2315.1392 0 268800 -2315.1395 -2315.1395 -9.6099311 -16.987555 -5.7770974 -6.0651412 -2315.1395 0 268900 -2315.1395 -2315.1395 -0.89456361 0.4532334 -0.055173407 -3.0817508 -2315.1395 0 269000 -2315.1395 -2315.1395 8.6617225 2.0802606 5.9461014 17.958805 -2315.1395 0 269100 -2315.1395 -2315.1395 -0.4648486 -1.0763826 -0.62409549 0.30593225 -2315.1395 0 269200 -2315.1395 -2315.1395 0.08691555 0.090574295 0.0094541433 0.16071821 -2315.1395 0 269297 -2315.1395 -2315.1395 -0.0013022601 0.005917274 0.00023775404 -0.010061808 -2315.1395 0 Loop time of 1.12236 on 1 procs for 701 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.10562163 -2315.13946456 -2315.13946456 Force two-norm initial, final = 11.5529 1.27384e-05 Force max component initial, final = 10.7555 1.08752e-05 Final line search alpha, max atom move = 1 1.08752e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78315 | 0.78315 | 0.78315 | 0.0 | 69.78 Neigh | 0.20304 | 0.20304 | 0.20304 | 0.0 | 18.09 Comm | 0.045555 | 0.045555 | 0.045555 | 0.0 | 4.06 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.06 Other | | 0.08983 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 221 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269297 -2314.6206 -2314.6206 2537.0499 -1199.4247 1487.8865 7322.688 -2314.6206 0 269300 -2314.6229 -2314.6229 2719.3362 1420.4703 613.12499 6124.4134 -2314.6229 0 269400 -2314.6389 -2314.6389 -71.989255 -104.47403 -66.689147 -44.804591 -2314.6389 0 269500 -2314.639 -2314.639 -7.9349018 -14.884103 10.368847 -19.28945 -2314.639 0 269600 -2314.639 -2314.639 -0.93225435 -1.3148674 -1.7559388 0.27404314 -2314.639 0 269663 -2314.639 -2314.639 -0.67538008 -0.79549873 -0.62622003 -0.60442148 -2314.639 0 Loop time of 0.659697 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.62064091 -2314.6389619 -2314.6389619 Force two-norm initial, final = 8.49559 0.00169767 Force max component initial, final = 7.91663 0.000860198 Final line search alpha, max atom move = 1 0.000860198 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41425 | 0.41425 | 0.41425 | 0.0 | 62.79 Neigh | 0.16787 | 0.16787 | 0.16787 | 0.0 | 25.45 Comm | 0.028547 | 0.028547 | 0.028547 | 0.0 | 4.33 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.05 Other | | 0.04859 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 181 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269663 -2314.3244 -2314.3244 1519.7671 -728.71018 841.05876 4446.9528 -2314.3244 0 269700 -2314.3308 -2314.3308 -437.79078 -642.82492 -153.55432 -516.9931 -2314.3308 0 269800 -2314.3313 -2314.3313 -25.54162 -65.650994 0.24629236 -11.220158 -2314.3313 0 269900 -2314.3313 -2314.3313 2.1065251 1.8257165 2.1793567 2.3145021 -2314.3313 0 270000 -2314.3313 -2314.3313 -0.54204123 1.1822144 -2.1366253 -0.67171279 -2314.3313 0 270100 -2314.3313 -2314.3313 -0.49260781 -0.8671857 -0.36871997 -0.24191775 -2314.3313 0 270200 -2314.3313 -2314.3313 -0.02779781 -0.0034925496 -0.038726866 -0.041174014 -2314.3313 0 270300 -2314.3313 -2314.3313 -0.035429043 -0.080060526 0.022733356 -0.04895996 -2314.3313 0 270400 -2314.3313 -2314.3313 0.00015245501 0.079951909 -0.028333755 -0.051160789 -2314.3313 0 270500 -2314.3313 -2314.3313 7.1037669e-07 2.1292741e-07 3.5529376e-06 -1.6347349e-06 -2314.3313 0 270598 -2314.3313 -2314.3313 7.1604683e-08 7.9829518e-08 5.8206843e-08 7.6777689e-08 -2314.3313 0 Loop time of 1.42706 on 1 procs for 935 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.32435165 -2314.33128358 -2314.33128358 Force two-norm initial, final = 5.14943 1.55845e-10 Force max component initial, final = 4.80848 8.63301e-11 Final line search alpha, max atom move = 1 8.63301e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 74.56 Neigh | 0.18144 | 0.18144 | 0.18144 | 0.0 | 12.71 Comm | 0.056039 | 0.056039 | 0.056039 | 0.0 | 3.93 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.06 Other | | 0.1244 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 192 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270598 -2314.2187 -2314.2187 535.47217 -316.02614 305.42181 1617.0208 -2314.2187 0 270600 -2314.2187 -2314.2187 42.808567 253.65117 143.01636 -268.24182 -2314.2187 0 270700 -2314.2196 -2314.2196 -0.36376703 -3.0749285 -2.3421893 4.3258167 -2314.2196 0 270800 -2314.2196 -2314.2196 -1.1526854 -1.0895303 -1.0430323 -1.3254934 -2314.2196 0 270900 -2314.2196 -2314.2196 1.4862645 2.9449097 0.40396118 1.1099227 -2314.2196 0 271000 -2314.2196 -2314.2196 -0.32163792 -0.52582694 -1.0776768 0.63858995 -2314.2196 0 271100 -2314.2196 -2314.2196 0.079591941 0.1684388 0.32797878 -0.25764175 -2314.2196 0 271199 -2314.2196 -2314.2196 -0.031615532 -0.054108699 -0.13137141 0.090633513 -2314.2196 0 Loop time of 0.889667 on 1 procs for 601 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.21865494 -2314.21958951 -2314.21958951 Force two-norm initial, final = 1.88197 0.000200598 Force max component initial, final = 1.74867 0.000142071 Final line search alpha, max atom move = 1 0.000142071 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69097 | 0.69097 | 0.69097 | 0.0 | 77.67 Neigh | 0.085225 | 0.085225 | 0.085225 | 0.0 | 9.58 Comm | 0.033797 | 0.033797 | 0.033797 | 0.0 | 3.80 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.06 Other | | 0.07902 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 271199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271199 -2314.3031 -2314.3031 -448.90145 130.06964 -238.66181 -1238.1122 -2314.3031 0 271200 -2314.3031 -2314.3031 182.05506 342.97072 204.63683 -1.4423586 -2314.3031 0 271300 -2314.3036 -2314.3036 31.382207 45.768043 33.237037 15.141541 -2314.3036 0 271400 -2314.3036 -2314.3036 -8.8826808 -7.6120418 -14.808035 -4.227966 -2314.3036 0 271500 -2314.3036 -2314.3036 -0.80209739 -1.9924833 0.092319144 -0.50612806 -2314.3036 0 271600 -2314.3036 -2314.3036 -0.0030108202 0.28131412 -0.11571973 -0.17462685 -2314.3036 0 271700 -2314.3036 -2314.3036 0.00071749866 0.00080744018 0.0021546275 -0.00080957168 -2314.3036 0 271705 -2314.3036 -2314.3036 -0.024191843 -0.031267541 -0.00054331239 -0.040764676 -2314.3036 0 Loop time of 0.788021 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.30309812 -2314.30360336 -2314.30360336 Force two-norm initial, final = 1.41799 5.58587e-05 Force max component initial, final = 1.33896 4.40851e-05 Final line search alpha, max atom move = 1 4.40851e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57919 | 0.57919 | 0.57919 | 0.0 | 73.50 Neigh | 0.11107 | 0.11107 | 0.11107 | 0.0 | 14.09 Comm | 0.030817 | 0.030817 | 0.030817 | 0.0 | 3.91 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.06 Other | | 0.06637 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271705 -2314.5783 -2314.5783 -1266.9678 762.62141 -727.24525 -3836.2797 -2314.5783 0 271800 -2314.5836 -2314.5836 -8.2853953 -17.312745 -6.0675421 -1.4758983 -2314.5836 0 271900 -2314.5837 -2314.5837 -27.431817 -24.262221 -44.082516 -13.950716 -2314.5837 0 272000 -2314.5837 -2314.5837 0.055821432 -0.093725207 -0.03456088 0.29575038 -2314.5837 0 272100 -2314.5837 -2314.5837 0.66391374 0.72846024 0.55529171 0.70798927 -2314.5837 0 272200 -2314.5837 -2314.5837 -0.084408665 -0.11236458 -0.11054767 -0.030313743 -2314.5837 0 272300 -2314.5837 -2314.5837 0.0064949663 -0.07203249 0.086880491 0.004636898 -2314.5837 0 272400 -2314.5837 -2314.5837 0.0055218557 0.0045685551 0.0093959415 0.0026010705 -2314.5837 0 272432 -2314.5837 -2314.5837 0.0001152053 9.4662516e-05 0.00024463842 6.3149707e-06 -2314.5837 0 Loop time of 1.10087 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 = -2314.57826546 -2314.58368739 -2314.58368739 Force two-norm initial, final = 4.46625 3.7862e-06 Force max component initial, final = 4.14863 6.85322e-07 Final line search alpha, max atom move = 1 6.85322e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83671 | 0.83671 | 0.83671 | 0.0 | 76.00 Neigh | 0.12682 | 0.12682 | 0.12682 | 0.0 | 11.52 Comm | 0.041815 | 0.041815 | 0.041815 | 0.0 | 3.80 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.06 Other | | 0.09468 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 134 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272432 -2315.0426 -2315.0426 -2094.1167 1165.3247 -1126.6554 -6321.0195 -2315.0426 0 272500 -2315.0574 -2315.0574 -83.119362 2.6254144 -126.8938 -125.0897 -2315.0574 0 272600 -2315.0578 -2315.0578 4.5672019 -14.151012 15.51307 12.339547 -2315.0578 0 272700 -2315.0578 -2315.0578 -0.071044548 4.7020764 -4.0480202 -0.86718986 -2315.0578 0 272800 -2315.0578 -2315.0578 0.8820615 1.445394 0.61193407 0.58885647 -2315.0578 0 272900 -2315.0578 -2315.0578 -0.13154017 -0.22809947 -0.52460438 0.35808332 -2315.0578 0 272911 -2315.0578 -2315.0578 0.37713791 0.11593441 0.5935928 0.42188651 -2315.0578 0 Loop time of 0.799948 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.04258724 -2315.05777052 -2315.05777052 Force two-norm initial, final = 7.33398 0.000874876 Force max component initial, final = 6.83502 0.000641772 Final line search alpha, max atom move = 1 0.000641772 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54641 | 0.54641 | 0.54641 | 0.0 | 68.31 Neigh | 0.15838 | 0.15838 | 0.15838 | 0.0 | 19.80 Comm | 0.03279 | 0.03279 | 0.03279 | 0.0 | 4.10 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.05 Other | | 0.06182 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 170 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272911 -2315.6878 -2315.6878 -2970.5341 1485.7484 -1723.6682 -8673.6823 -2315.6878 0 273000 -2315.7167 -2315.7167 69.730472 -55.034402 101.53617 162.68964 -2315.7167 0 273100 -2315.717 -2315.717 6.6584425 8.1311394 16.584752 -4.7405643 -2315.717 0 273200 -2315.717 -2315.717 -1.2934723 -7.3663857 1.7019729 1.7839959 -2315.717 0 273300 -2315.717 -2315.717 2.8653636 3.5107859 -0.085681341 5.1709862 -2315.717 0 273400 -2315.717 -2315.717 2.0230154 0.61745461 1.7751463 3.6764452 -2315.717 0 273500 -2315.717 -2315.717 2.074282 2.3499347 0.64006834 3.232843 -2315.717 0 273600 -2315.717 -2315.717 0.64362257 0.41695765 0.81955446 0.6943556 -2315.717 0 273700 -2315.717 -2315.717 -1.5408379 -1.4003366 -1.7776737 -1.4445034 -2315.717 0 273800 -2315.717 -2315.717 0.13653524 0.2794918 0.10432662 0.025787295 -2315.717 0 273900 -2315.717 -2315.717 -0.014992701 -0.022410765 0.05469303 -0.077260369 -2315.717 0 273907 -2315.717 -2315.717 0.18069451 -0.18191771 0.1828195 0.54118174 -2315.717 0 Loop time of 1.53747 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.68780311 -2315.71704562 -2315.71704562 Force two-norm initial, final = 10.077 0.000702683 Force max component initial, final = 9.37755 0.00058511 Final line search alpha, max atom move = 1 0.00058511 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1467 | 1.1467 | 1.1467 | 0.0 | 74.58 Neigh | 0.20042 | 0.20042 | 0.20042 | 0.0 | 13.04 Comm | 0.059131 | 0.059131 | 0.059131 | 0.0 | 3.85 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.06 Other | | 0.1302 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 212 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273907 -2316.4978 -2316.4978 -3648.7697 1859.9632 -2211.066 -10595.206 -2316.4978 0 274000 -2316.542 -2316.542 138.40238 646.16368 41.203863 -272.1604 -2316.542 0 274100 -2316.5427 -2316.5427 22.007637 20.616199 19.81379 25.592922 -2316.5427 0 274200 -2316.5427 -2316.5427 4.1741305 10.956928 -5.4058702 6.9713342 -2316.5427 0 274300 -2316.5427 -2316.5427 -0.22283014 -0.30567239 -0.3804285 0.017610483 -2316.5427 0 274400 -2316.5427 -2316.5427 0.026432061 0.062906811 0.035608407 -0.019219034 -2316.5427 0 274500 -2316.5427 -2316.5427 -0.0028313972 -0.0017090263 -0.0054173423 -0.001367823 -2316.5427 0 274544 -2316.5427 -2316.5427 -0.001052493 -0.0010588915 -0.0005617771 -0.0015368105 -2316.5427 0 Loop time of 1.04568 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.49779326 -2316.54273235 -2316.54273235 Force two-norm initial, final = 12.3469 2.55822e-06 Force max component initial, final = 11.4525 1.6612e-06 Final line search alpha, max atom move = 1 1.6612e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73087 | 0.73087 | 0.73087 | 0.0 | 69.89 Neigh | 0.18945 | 0.18945 | 0.18945 | 0.0 | 18.12 Comm | 0.041988 | 0.041988 | 0.041988 | 0.0 | 4.02 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.05 Other | | 0.08269 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 202 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274544 -2317.4402 -2317.4402 -4197.3751 2245.2898 -2706.9551 -12130.46 -2317.4402 0 274600 -2317.4976 -2317.4976 206.53157 400.19548 128.95921 90.440033 -2317.4976 0 274700 -2317.4995 -2317.4995 -179.5503 -161.35882 -137.83738 -239.45468 -2317.4995 0 274800 -2317.4996 -2317.4996 -3.3083184 -1.9637769 -0.70009407 -7.2610843 -2317.4996 0 274900 -2317.4996 -2317.4996 2.4625617 -20.053557 9.1665349 18.274708 -2317.4996 0 275000 -2317.4996 -2317.4996 3.4484954 1.5189884 4.9632061 3.8632917 -2317.4996 0 275057 -2317.4996 -2317.4996 -1.265758 -1.7233442 -1.3228749 -0.751055 -2317.4996 0 Loop time of 0.94117 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.44022898 -2317.49959333 -2317.49959333 Force two-norm initial, final = 14.1915 0.00257336 Force max component initial, final = 13.1084 0.00186152 Final line search alpha, max atom move = 1 0.00186152 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58572 | 0.58572 | 0.58572 | 0.0 | 62.23 Neigh | 0.24786 | 0.24786 | 0.24786 | 0.0 | 26.33 Comm | 0.040296 | 0.040296 | 0.040296 | 0.0 | 4.28 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.05 Other | | 0.06672 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 265 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275057 -2318.4525 -2318.4525 -4425.4774 2658.1442 -3116.3667 -12818.21 -2318.4525 0 275100 -2318.515 -2318.515 -614.41779 216.97647 -1469.2217 -591.00814 -2318.515 0 275200 -2318.5191 -2318.5191 6.5681177 77.320118 9.3287998 -66.944565 -2318.5191 0 275300 -2318.5191 -2318.5191 -4.9869797 -8.3717712 -4.877848 -1.7113198 -2318.5191 0 275400 -2318.5191 -2318.5191 0.52692823 -0.61323543 1.944582 0.24943807 -2318.5191 0 275500 -2318.5191 -2318.5191 2.0177442 -1.2241255 0.92715347 6.3502045 -2318.5191 0 275600 -2318.5191 -2318.5191 0.13301634 0.3943347 -0.43378607 0.43850039 -2318.5191 0 275700 -2318.5191 -2318.5191 0.076307482 0.055581769 0.33920615 -0.16586548 -2318.5191 0 275800 -2318.5191 -2318.5191 -0.051373776 -0.1115774 0.055002894 -0.097546819 -2318.5191 0 275900 -2318.5191 -2318.5191 -2.9034981e-05 0.00026920305 -0.0006614857 0.0003051777 -2318.5191 0 276000 -2318.5191 -2318.5191 1.2658343e-07 2.2221674e-07 2.5500602e-07 -9.7472473e-08 -2318.5191 0 276075 -2318.5191 -2318.5191 1.3117804e-08 -2.0119581e-07 4.373479e-08 1.9681443e-07 -2318.5191 0 Loop time of 1.58055 on 1 procs for 1018 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.4525129 -2318.51913472 -2318.51913472 Force two-norm initial, final = 15.1074 3.18077e-10 Force max component initial, final = 13.8474 2.17251e-10 Final line search alpha, max atom move = 1 2.17251e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1811 | 1.1811 | 1.1811 | 0.0 | 74.73 Neigh | 0.20087 | 0.20087 | 0.20087 | 0.0 | 12.71 Comm | 0.061462 | 0.061462 | 0.061462 | 0.0 | 3.89 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.06 Other | | 0.136 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 216 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276075 -2319.4231 -2319.4231 -4128.7331 3039.5031 -3406.7502 -12018.952 -2319.4231 0 276100 -2319.4766 -2319.4766 -277.49449 -851.89538 245.74952 -226.33763 -2319.4766 0 276200 -2319.4829 -2319.4829 33.76539 94.647998 41.241405 -34.593233 -2319.4829 0 276300 -2319.4829 -2319.4829 3.9834632 2.6437776 5.1741301 4.1324818 -2319.4829 0 276400 -2319.4829 -2319.4829 1.3432383 1.3387488 1.3182616 1.3727045 -2319.4829 0 276500 -2319.4829 -2319.4829 4.4456439 3.2276992 0.77597418 9.3332585 -2319.4829 0 276600 -2319.4829 -2319.4829 0.49044788 1.4017546 -0.059196012 0.12878503 -2319.4829 0 276700 -2319.4829 -2319.4829 0.042162754 0.022539567 0.082247457 0.021701238 -2319.4829 0 276706 -2319.4829 -2319.4829 0.032261034 -0.035205555 -0.093875859 0.22586452 -2319.4829 0 Loop time of 1.04454 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 = -2319.42311653 -2319.48291896 -2319.48291896 Force two-norm initial, final = 14.4199 0.000269884 Force max component initial, final = 12.9799 0.000243939 Final line search alpha, max atom move = 1 0.000243939 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71953 | 0.71953 | 0.71953 | 0.0 | 68.88 Neigh | 0.20044 | 0.20044 | 0.20044 | 0.0 | 19.19 Comm | 0.042439 | 0.042439 | 0.042439 | 0.0 | 4.06 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.05 Other | | 0.08142 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 220 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276706 -2320.1834 -2320.1834 -3180.8493 3255.1651 -3547.625 -9250.0881 -2320.1834 0 276800 -2320.2185 -2320.2185 13.1863 -132.62261 -29.854738 202.03625 -2320.2185 0 276900 -2320.2189 -2320.2189 -11.974825 -26.286056 -24.681697 15.043278 -2320.2189 0 277000 -2320.2189 -2320.2189 -5.17303 -7.9989681 -3.0365806 -4.4835412 -2320.2189 0 277100 -2320.2189 -2320.2189 0.94173774 1.1753842 0.84065269 0.80917629 -2320.2189 0 277200 -2320.2189 -2320.2189 -0.020182383 -0.077294393 -0.011976639 0.028723885 -2320.2189 0 277300 -2320.2189 -2320.2189 -0.00092402248 0.00027003978 -0.0022880334 -0.00075407384 -2320.2189 0 277400 -2320.2189 -2320.2189 5.7456886e-07 -1.2778004e-05 1.9873218e-05 -5.3715081e-06 -2320.2189 0 277441 -2320.2189 -2320.2189 -1.0115437e-07 4.1189711e-07 -6.7264472e-08 -6.4809574e-07 -2320.2189 0 Loop time of 1.18648 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.18337781 -2320.21893548 -2320.21893548 Force two-norm initial, final = 11.6569 1.12203e-09 Force max component initial, final = 9.98678 6.99754e-10 Final line search alpha, max atom move = 1 6.99754e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84836 | 0.84836 | 0.84836 | 0.0 | 71.50 Neigh | 0.19294 | 0.19294 | 0.19294 | 0.0 | 16.26 Comm | 0.047487 | 0.047487 | 0.047487 | 0.0 | 4.00 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.05 Other | | 0.09687 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 208 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277441 -2320.5162 -2320.5162 -1298.1032 3441.3571 -3345.5966 -3990.0701 -2320.5162 0 277500 -2320.5229 -2320.5229 -25.928635 112.78091 46.440368 -237.00718 -2320.5229 0 277600 -2320.5232 -2320.5232 8.3014123 9.3425465 4.5570241 11.004667 -2320.5232 0 277700 -2320.5232 -2320.5232 -3.5945173 -7.5647068 -8.3552496 5.1364044 -2320.5232 0 277800 -2320.5232 -2320.5232 -0.3592316 -0.14514949 -0.38941485 -0.54313046 -2320.5232 0 277868 -2320.5232 -2320.5232 -0.30687976 -0.18347614 -0.71272282 -0.024440314 -2320.5232 0 Loop time of 0.755092 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 = -2320.5161519 -2320.52318286 -2320.52318286 Force two-norm initial, final = 6.86393 0.000829608 Force max component initial, final = 4.30694 0.000769374 Final line search alpha, max atom move = 1 0.000769374 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49845 | 0.49845 | 0.49845 | 0.0 | 66.01 Neigh | 0.16781 | 0.16781 | 0.16781 | 0.0 | 22.22 Comm | 0.031297 | 0.031297 | 0.031297 | 0.0 | 4.14 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.05 Other | | 0.05708 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 174 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277868 -2320.2347 -2320.2347 1361.5331 3333.9263 -2799.3089 3549.9819 -2320.2347 0 277900 -2320.2395 -2320.2395 205.70054 -363.01666 719.84289 260.27538 -2320.2395 0 278000 -2320.2399 -2320.2399 24.639348 119.19098 2.6269861 -47.899922 -2320.2399 0 278100 -2320.2399 -2320.2399 2.2052463 2.3414316 1.927077 2.3472301 -2320.2399 0 278200 -2320.2399 -2320.2399 -2.9300105 -4.3313681 -1.905263 -2.5534005 -2320.2399 0 278300 -2320.2399 -2320.2399 -0.32836724 -0.326967 -0.34640277 -0.31173194 -2320.2399 0 278400 -2320.2399 -2320.2399 6.6370845e-05 0.0013634583 -0.0014709739 0.00030662812 -2320.2399 0 278440 -2320.2399 -2320.2399 -0.00022756748 -0.00029138649 -0.00086143652 0.00047012056 -2320.2399 0 Loop time of 0.904177 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 = -2320.23469907 -2320.23987009 -2320.23987009 Force two-norm initial, final = 6.17449 1.18415e-06 Force max component initial, final = 3.83159 9.29966e-07 Final line search alpha, max atom move = 1 9.29966e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6636 | 0.6636 | 0.6636 | 0.0 | 73.39 Neigh | 0.12982 | 0.12982 | 0.12982 | 0.0 | 14.36 Comm | 0.034977 | 0.034977 | 0.034977 | 0.0 | 3.87 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.06 Other | | 0.07514 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278440 -2319.3016 -2319.3016 4297.9805 2864.6785 -1982.9093 12012.172 -2319.3016 0 278500 -2319.3525 -2319.3525 917.25558 104.47878 805.59019 1841.6978 -2319.3525 0 278600 -2319.3538 -2319.3538 10.808044 -21.945469 21.83205 32.537552 -2319.3538 0 278700 -2319.3538 -2319.3538 -24.501319 -23.615554 -43.037914 -6.8504892 -2319.3538 0 278800 -2319.3538 -2319.3538 2.2315047 10.29721 -5.9630692 2.360373 -2319.3538 0 278900 -2319.3538 -2319.3538 1.3606695 0.30267474 3.6012918 0.17804183 -2319.3538 0 279000 -2319.3538 -2319.3538 -0.027006648 0.31600638 -0.18799981 -0.20902652 -2319.3538 0 279100 -2319.3538 -2319.3538 -0.10392683 -0.075761777 0.031757234 -0.26777594 -2319.3538 0 279105 -2319.3538 -2319.3538 -0.0047355943 0.096811229 -0.19416746 0.083149452 -2319.3538 0 Loop time of 1.07223 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.30157422 -2319.35379592 -2319.35379592 Force two-norm initial, final = 14.0662 0.000270097 Force max component initial, final = 12.9661 0.000209657 Final line search alpha, max atom move = 1 0.000209657 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76215 | 0.76215 | 0.76215 | 0.0 | 71.08 Neigh | 0.18092 | 0.18092 | 0.18092 | 0.0 | 16.87 Comm | 0.04264 | 0.04264 | 0.04264 | 0.0 | 3.98 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.05 Other | | 0.08579 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 195 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279105 -2317.8791 -2317.8791 6764.4314 2116.5385 -1159.7032 19336.459 -2317.8791 0 279200 -2318.006 -2318.006 -229.87408 -859.57354 870.4999 -700.54861 -2318.006 0 279300 -2318.0064 -2318.0064 -3.8764382 2.2813066 -8.2789484 -5.6316728 -2318.0064 0 279400 -2318.0064 -2318.0064 -1.993921 -14.792717 5.1748228 3.6361313 -2318.0064 0 279500 -2318.0064 -2318.0064 -0.39853272 0.089812296 -0.25428608 -1.0311244 -2318.0064 0 279600 -2318.0064 -2318.0064 -0.11176482 0.058066831 -0.4246971 0.031335822 -2318.0064 0 279700 -2318.0064 -2318.0064 -0.24124454 -0.36179635 0.091546878 -0.45348414 -2318.0064 0 279800 -2318.0064 -2318.0064 -0.14758064 -0.088653701 -0.34113599 -0.012952235 -2318.0064 0 279900 -2318.0064 -2318.0064 0.0014875491 0.0023718175 0.0010704298 0.0010204001 -2318.0064 0 280000 -2318.0064 -2318.0064 -7.7775181e-06 -1.1988614e-05 -1.0827114e-05 -5.1682565e-07 -2318.0064 0 280100 -2318.0064 -2318.0064 -3.0021666e-08 -4.1518054e-07 -6.9510073e-08 3.9462562e-07 -2318.0064 0 280166 -2318.0064 -2318.0064 6.5097883e-08 2.9567445e-08 6.1148261e-08 1.0457794e-07 -2318.0064 0 Loop time of 1.60031 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.8790602 -2318.00639263 -2318.00639263 Force two-norm initial, final = 21.9627 1.49055e-10 Force max component initial, final = 20.8774 1.12902e-10 Final line search alpha, max atom move = 1 1.12902e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2154 | 1.2154 | 1.2154 | 0.0 | 75.95 Neigh | 0.1869 | 0.1869 | 0.1869 | 0.0 | 11.68 Comm | 0.060944 | 0.060944 | 0.060944 | 0.0 | 3.81 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.06 Other | | 0.136 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 202 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280166 -2316.223 -2316.223 8188.7857 1072.2373 -445.2654 23939.385 -2316.223 0 280200 -2316.4001 -2316.4001 36.611782 -504.69227 30.905691 583.62193 -2316.4001 0 280300 -2316.4094 -2316.4094 195.44658 85.510107 199.73479 301.09485 -2316.4094 0 280400 -2316.4095 -2316.4095 32.054164 116.61853 26.583319 -47.039356 -2316.4095 0 280500 -2316.4095 -2316.4095 0.097280319 5.144838 6.0992182 -10.952215 -2316.4095 0 280600 -2316.4095 -2316.4095 0.58252255 -1.7880113 0.46459281 3.0709861 -2316.4095 0 280700 -2316.4095 -2316.4095 -0.76384937 -0.52988433 -1.1905998 -0.57106395 -2316.4095 0 280800 -2316.4095 -2316.4095 0.060716945 0.085233388 0.042942782 0.053974665 -2316.4095 0 280900 -2316.4095 -2316.4095 0.00030222308 0.00053303002 0.00086144048 -0.00048780126 -2316.4095 0 281000 -2316.4095 -2316.4095 1.1412984e-05 1.1115179e-05 1.2222172e-05 1.0901602e-05 -2316.4095 0 281034 -2316.4095 -2316.4095 1.3795537e-06 -4.1762735e-07 1.4583209e-06 3.0979675e-06 -2316.4095 0 Loop time of 1.39231 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.22296141 -2316.40954202 -2316.40954202 Force two-norm initial, final = 27.014 5.2291e-09 Force max component initial, final = 25.8577 3.34592e-09 Final line search alpha, max atom move = 1 3.34592e-09 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9996 | 0.9996 | 0.9996 | 0.0 | 71.79 Neigh | 0.22426 | 0.22426 | 0.22426 | 0.0 | 16.11 Comm | 0.05488 | 0.05488 | 0.05488 | 0.0 | 3.94 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.05 Other | | 0.1126 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 240 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281034 -2314.5456 -2314.5456 8662.2754 162.37619 86.228372 25738.222 -2314.5456 0 281100 -2314.7489 -2314.7489 52.162134 -25.896353 10.584738 171.79802 -2314.7489 0 281200 -2314.7542 -2314.7542 -27.872521 -28.739493 -53.404565 -1.4735052 -2314.7542 0 281300 -2314.7543 -2314.7543 50.012015 44.869688 112.98269 -7.8163309 -2314.7543 0 281400 -2314.7543 -2314.7543 5.8713499 7.4865841 9.8624743 0.26499116 -2314.7543 0 281500 -2314.7543 -2314.7543 -0.18912504 -0.43756539 -0.26142215 0.13161241 -2314.7543 0 281510 -2314.7543 -2314.7543 -0.44901054 -0.75799037 -0.39403908 -0.19500216 -2314.7543 0 Loop time of 0.876712 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.54555312 -2314.75430522 -2314.75430522 Force two-norm initial, final = 28.9932 0.00105525 Force max component initial, final = 27.8145 0.000819681 Final line search alpha, max atom move = 1 0.000819681 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55242 | 0.55242 | 0.55242 | 0.0 | 63.01 Neigh | 0.22127 | 0.22127 | 0.22127 | 0.0 | 25.24 Comm | 0.037834 | 0.037834 | 0.037834 | 0.0 | 4.32 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.05 Other | | 0.06465 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 237 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281510 -2312.9718 -2312.9718 8364.1234 -502.40559 274.97392 25319.802 -2312.9718 0 281600 -2313.1678 -2313.1678 292.82048 -100.81829 52.893124 926.3866 -2313.1678 0 281700 -2313.17 -2313.17 8.9810665 -7.9985529 31.447204 3.4945486 -2313.17 0 281800 -2313.17 -2313.17 18.128485 43.589336 4.1022224 6.6938977 -2313.17 0 281900 -2313.17 -2313.17 1.9556735 0.3031534 2.4957565 3.0681106 -2313.17 0 282000 -2313.17 -2313.17 0.1454642 -0.69374621 0.92181196 0.20832685 -2313.17 0 282100 -2313.17 -2313.17 0.017666861 0.18768232 0.042971944 -0.17765368 -2313.17 0 282200 -2313.17 -2313.17 -0.00037859564 0.00087652108 -0.0046803949 0.0026680869 -2313.17 0 282203 -2313.17 -2313.17 -0.0029694099 -0.0088949083 -0.0028384972 0.0028251759 -2313.17 0 Loop time of 1.19583 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.97176593 -2313.17003354 -2313.17003354 Force two-norm initial, final = 28.5089 1.09947e-05 Force max component initial, final = 27.3772 9.62397e-06 Final line search alpha, max atom move = 1 9.62397e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79166 | 0.79166 | 0.79166 | 0.0 | 66.20 Neigh | 0.262 | 0.262 | 0.262 | 0.0 | 21.91 Comm | 0.05033 | 0.05033 | 0.05033 | 0.0 | 4.21 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.05 Other | | 0.0911 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 279 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282203 -2311.5599 -2311.5599 7647.7019 -943.34494 389.59331 23496.857 -2311.5599 0 282300 -2311.728 -2311.728 258.23353 240.97301 362.95925 170.76832 -2311.728 0 282400 -2311.7304 -2311.7304 -3.9118489 24.095424 19.0487 -54.87967 -2311.7304 0 282500 -2311.7304 -2311.7304 18.62561 19.101474 4.7862634 31.989092 -2311.7304 0 282600 -2311.7305 -2311.7305 -7.6400991 -10.161353 0.080106543 -12.839051 -2311.7305 0 282700 -2311.7305 -2311.7305 0.27832606 -0.20278376 0.35086629 0.68689565 -2311.7305 0 282800 -2311.7305 -2311.7305 -0.0022526442 -0.0098009772 -0.033165308 0.036208353 -2311.7305 0 282884 -2311.7305 -2311.7305 -0.00048498016 0.0046786394 -0.0016011286 -0.0045324513 -2311.7305 0 Loop time of 1.1591 on 1 procs for 681 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.55987791 -2311.73045287 -2311.73045287 Force two-norm initial, final = 26.4572 7.62155e-06 Force max component initial, final = 25.42 5.06472e-06 Final line search alpha, max atom move = 1 5.06472e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78306 | 0.78306 | 0.78306 | 0.0 | 67.56 Neigh | 0.23631 | 0.23631 | 0.23631 | 0.0 | 20.39 Comm | 0.048026 | 0.048026 | 0.048026 | 0.0 | 4.14 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.05 Other | | 0.091 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59543 ave 59543 max 59543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59543 Ave neighs/atom = 513.302 Neighbor list builds = 258 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282884 -2310.3378 -2310.3378 6805.6919 -1015.1753 470.24315 20962.008 -2310.3378 0 282900 -2310.4536 -2310.4536 3471.5495 6942.9619 2279.2126 1192.4739 -2310.4536 0 283000 -2310.4717 -2310.4717 344.94557 510.47288 277.95418 246.40963 -2310.4717 0 283100 -2310.4721 -2310.4721 94.395997 173.80047 174.84991 -65.462391 -2310.4721 0 283200 -2310.4721 -2310.4721 -9.1449189 -25.563781 -7.2028123 5.3318368 -2310.4721 0 283300 -2310.4721 -2310.4721 6.2365784 4.4641556 7.775779 6.4698007 -2310.4721 0 283400 -2310.4721 -2310.4721 -0.21758422 0.075888528 -0.66257728 -0.066063924 -2310.4721 0 283500 -2310.4721 -2310.4721 -0.014022805 -0.014572415 0.00040074057 -0.02789674 -2310.4721 0 283600 -2310.4721 -2310.4721 0.0010819625 0.0027843394 0.00089454332 -0.00043299518 -2310.4721 0 283684 -2310.4721 -2310.4721 1.4830226e-05 1.1339256e-05 1.4694903e-05 1.845652e-05 -2310.4721 0 Loop time of 1.29863 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 = -2310.3378357 -2310.47212319 -2310.47212319 Force two-norm initial, final = 23.5955 2.84568e-08 Force max component initial, final = 22.6897 1.99775e-08 Final line search alpha, max atom move = 1 1.99775e-08 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91158 | 0.91158 | 0.91158 | 0.0 | 70.20 Neigh | 0.23041 | 0.23041 | 0.23041 | 0.0 | 17.74 Comm | 0.052283 | 0.052283 | 0.052283 | 0.0 | 4.03 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.05 Other | | 0.1035 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59511 ave 59511 max 59511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59511 Ave neighs/atom = 513.026 Neighbor list builds = 248 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283684 -2309.3064 -2309.3064 5680.4843 -1274.6636 446.82707 17869.29 -2309.3064 0 283700 -2309.3916 -2309.3916 2770.4331 6094.283 1838.5356 378.48073 -2309.3916 0 283800 -2309.405 -2309.405 14.697078 112.96226 -55.671028 -13.200001 -2309.405 0 283900 -2309.4052 -2309.4052 -4.4884805 2.7738763 -9.061825 -7.177493 -2309.4052 0 284000 -2309.4052 -2309.4052 -10.168712 -4.4871477 0.061727537 -26.080716 -2309.4052 0 284100 -2309.4052 -2309.4052 -0.90142836 -0.21089584 -1.6788606 -0.81452866 -2309.4052 0 284200 -2309.4052 -2309.4052 0.12380999 0.29722325 0.32642053 -0.25221381 -2309.4052 0 284300 -2309.4052 -2309.4052 0.00058252217 0.0033938035 0.00044227709 -0.0020885141 -2309.4052 0 284337 -2309.4052 -2309.4052 -0.03454949 -0.052572114 -0.015939536 -0.035136821 -2309.4052 0 Loop time of 1.03892 on 1 procs for 653 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.30635205 -2309.40520484 -2309.40520484 Force two-norm initial, final = 20.1401 7.10997e-05 Force max component initial, final = 19.3514 5.69592e-05 Final line search alpha, max atom move = 1 5.69592e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74407 | 0.74407 | 0.74407 | 0.0 | 71.62 Neigh | 0.1682 | 0.1682 | 0.1682 | 0.0 | 16.19 Comm | 0.041091 | 0.041091 | 0.041091 | 0.0 | 3.96 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.06 Other | | 0.08482 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 178 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 : 284337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284337 -2308.4595 -2308.4595 4604.586 -1236.9025 321.10566 14729.555 -2308.4595 0 284400 -2308.5257 -2308.5257 -668.01546 -1257.0318 -268.17575 -478.83881 -2308.5257 0 284500 -2308.5278 -2308.5278 -194.71776 -49.421866 -218.99982 -315.7316 -2308.5278 0 284600 -2308.5278 -2308.5278 11.089498 25.686437 12.396636 -4.8145797 -2308.5278 0 284700 -2308.5278 -2308.5278 8.2893335 11.247801 8.7088693 4.9113303 -2308.5278 0 284800 -2308.5278 -2308.5278 0.25528031 -0.013761605 1.8290619 -1.0494594 -2308.5278 0 284900 -2308.5278 -2308.5278 -0.076793669 -0.065462743 -0.053734123 -0.11118414 -2308.5278 0 284940 -2308.5278 -2308.5278 -0.031670549 -0.07817524 -0.18621765 0.16938124 -2308.5278 0 Loop time of 1.0541 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 = -2308.45954795 -2308.5278146 -2308.5278146 Force two-norm initial, final = 16.6134 0.000332839 Force max component initial, final = 15.9579 0.00020181 Final line search alpha, max atom move = 1 0.00020181 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69669 | 0.69669 | 0.69669 | 0.0 | 66.09 Neigh | 0.2323 | 0.2323 | 0.2323 | 0.0 | 22.04 Comm | 0.04392 | 0.04392 | 0.04392 | 0.0 | 4.17 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.06 Other | | 0.08046 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 248 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284940 -2307.7919 -2307.7919 3623.036 -1067.7293 291.99562 11644.842 -2307.7919 0 285000 -2307.8337 -2307.8337 84.069645 166.63675 14.256841 71.315348 -2307.8337 0 285100 -2307.8351 -2307.8351 -65.903604 -82.926256 -105.42752 -9.3570387 -2307.8351 0 285200 -2307.8351 -2307.8351 1.0518314 17.697084 -15.836566 1.2949763 -2307.8351 0 285300 -2307.8351 -2307.8351 0.73671709 4.586929 -0.9418937 -1.434884 -2307.8351 0 285400 -2307.8351 -2307.8351 -0.05333935 0.12128951 0.20083838 -0.48214594 -2307.8351 0 285480 -2307.8351 -2307.8351 0.54041642 0.12471149 0.47075536 1.0257824 -2307.8351 0 Loop time of 0.877287 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.79190288 -2307.83509472 -2307.83509472 Force two-norm initial, final = 13.1416 0.00131794 Force max component initial, final = 12.6204 0.00111171 Final line search alpha, max atom move = 1 0.00111171 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61917 | 0.61917 | 0.61917 | 0.0 | 70.58 Neigh | 0.15184 | 0.15184 | 0.15184 | 0.0 | 17.31 Comm | 0.035206 | 0.035206 | 0.035206 | 0.0 | 4.01 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.05 Other | | 0.07049 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 166 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285480 -2307.296 -2307.296 2716.6208 -803.78953 260.93494 8692.7171 -2307.296 0 285500 -2307.3172 -2307.3172 -147.18036 260.63886 -396.81434 -305.36561 -2307.3172 0 285600 -2307.32 -2307.32 -41.115824 -61.475748 -58.72706 -3.144665 -2307.32 0 285700 -2307.3202 -2307.3202 8.2523696 1.2735762 22.913958 0.56957469 -2307.3202 0 285800 -2307.3202 -2307.3202 18.947766 -4.5615123 33.977466 27.427343 -2307.3202 0 285900 -2307.3202 -2307.3202 -0.33235975 -0.46398515 -0.26383086 -0.26926324 -2307.3202 0 286000 -2307.3202 -2307.3202 0.22787499 0.39019699 0.10977362 0.18365436 -2307.3202 0 286100 -2307.3202 -2307.3202 0.12181605 1.2847834 -0.80999111 -0.10934416 -2307.3202 0 286197 -2307.3202 -2307.3202 -0.00030140439 -0.0008335015 0.00083470545 -0.00090541713 -2307.3202 0 Loop time of 1.10418 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.29598227 -2307.32024171 -2307.32024171 Force two-norm initial, final = 9.80744 9.13583e-06 Force max component initial, final = 9.42359 1.88416e-06 Final line search alpha, max atom move = 1 1.88416e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81065 | 0.81065 | 0.81065 | 0.0 | 73.42 Neigh | 0.15851 | 0.15851 | 0.15851 | 0.0 | 14.35 Comm | 0.043236 | 0.043236 | 0.043236 | 0.0 | 3.92 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.05 Other | | 0.09105 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 170 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286197 -2306.9656 -2306.9656 1780.9183 -592.29152 152.66878 5782.3776 -2306.9656 0 286200 -2306.967 -2306.967 1941.0145 690.91095 296.05303 4836.0795 -2306.967 0 286300 -2306.9763 -2306.9763 40.200782 4.7929305 80.695668 35.113747 -2306.9763 0 286400 -2306.9765 -2306.9765 -1.6635683 -3.7434232 1.8965352 -3.1438169 -2306.9765 0 286500 -2306.9765 -2306.9765 -1.6413495 4.1916243 -10.585625 1.4699519 -2306.9765 0 286600 -2306.9765 -2306.9765 -3.6250136 -15.029458 -3.4351703 7.5895879 -2306.9765 0 286673 -2306.9765 -2306.9765 0.0062669645 0.62666574 -0.059198813 -0.54866603 -2306.9765 0 Loop time of 0.785721 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.96563603 -2306.97651155 -2306.97651155 Force two-norm initial, final = 6.52738 0.00101382 Force max component initial, final = 6.26991 0.00067961 Final line search alpha, max atom move = 1 0.00067961 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54558 | 0.54558 | 0.54558 | 0.0 | 69.44 Neigh | 0.14455 | 0.14455 | 0.14455 | 0.0 | 18.40 Comm | 0.032199 | 0.032199 | 0.032199 | 0.0 | 4.10 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.06 Other | | 0.06285 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 154 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286673 -2306.7963 -2306.7963 952.11156 -188.26504 64.182033 2980.4177 -2306.7963 0 286700 -2306.7989 -2306.7989 -123.00961 53.719373 -277.19609 -145.55211 -2306.7989 0 286800 -2306.7992 -2306.7992 -11.222978 3.6727362 -48.799333 11.457663 -2306.7992 0 286900 -2306.7992 -2306.7992 1.6285513 3.3993029 7.7048633 -6.2185122 -2306.7992 0 287000 -2306.7992 -2306.7992 -0.57590375 -0.31504489 -0.62043903 -0.79222733 -2306.7992 0 287100 -2306.7992 -2306.7992 0.016579646 0.27779083 0.36870659 -0.59675848 -2306.7992 0 287200 -2306.7992 -2306.7992 0.013280906 0.067850277 0.077862674 -0.10587023 -2306.7992 0 287300 -2306.7992 -2306.7992 0.023452506 0.03185653 0.015510069 0.02299092 -2306.7992 0 287379 -2306.7992 -2306.7992 0.011459871 0.012535975 0.010021972 0.011821666 -2306.7992 0 Loop time of 1.03447 on 1 procs for 706 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 = -2306.79628282 -2306.79919877 -2306.79919877 Force two-norm initial, final = 3.35229 2.17215e-05 Force max component initial, final = 3.23218 1.3596e-05 Final line search alpha, max atom move = 1 1.3596e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80179 | 0.80179 | 0.80179 | 0.0 | 77.51 Neigh | 0.10028 | 0.10028 | 0.10028 | 0.0 | 9.69 Comm | 0.039432 | 0.039432 | 0.039432 | 0.0 | 3.81 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.06 Other | | 0.0922 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59410 ave 59410 max 59410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59410 Ave neighs/atom = 512.155 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 : 287379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287379 -2306.7876 -2306.7876 98.092638 39.20131 23.758311 231.31829 -2306.7876 0 287400 -2306.7876 -2306.7876 -19.238389 -32.330171 -6.5731803 -18.811815 -2306.7876 0 287500 -2306.7876 -2306.7876 -0.82841358 -1.6741519 -0.88806149 0.076972669 -2306.7876 0 287600 -2306.7876 -2306.7876 -1.3476087 -2.1018554 -0.82543384 -1.1155368 -2306.7876 0 287700 -2306.7876 -2306.7876 -0.038575993 -0.57242154 0.57542503 -0.11873147 -2306.7876 0 287800 -2306.7876 -2306.7876 -0.13803328 -0.25682506 -0.085866502 -0.071408274 -2306.7876 0 287900 -2306.7876 -2306.7876 -0.00096971672 0.010640097 -0.0069921456 -0.0065571018 -2306.7876 0 288000 -2306.7876 -2306.7876 0.00015494839 -2.7593084e-06 0.00016634869 0.00030125579 -2306.7876 0 288100 -2306.7876 -2306.7876 -5.5956023e-05 -0.0002037302 4.6099038e-05 -1.0236909e-05 -2306.7876 0 288184 -2306.7876 -2306.7876 9.2046933e-08 1.1545886e-07 5.9909646e-08 1.007723e-07 -2306.7876 0 Loop time of 1.06352 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 = -2306.78756666 -2306.78758344 -2306.78758344 Force two-norm initial, final = 0.263451 2.48168e-10 Force max component initial, final = 0.250878 1.25222e-10 Final line search alpha, max atom move = 1 1.25222e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89698 | 0.89698 | 0.89698 | 0.0 | 84.34 Neigh | 0.023813 | 0.023813 | 0.023813 | 0.0 | 2.24 Comm | 0.038482 | 0.038482 | 0.038482 | 0.0 | 3.62 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.07 Other | | 0.1033 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 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 : 288184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288184 -2306.9379 -2306.9379 -764.91959 211.29598 -43.990645 -2462.0641 -2306.9379 0 288200 -2306.9396 -2306.9396 -201.54036 -589.42237 22.434675 -37.633394 -2306.9396 0 288300 -2306.9399 -2306.9399 -72.0278 -22.991461 -87.744115 -105.34782 -2306.9399 0 288400 -2306.9399 -2306.9399 8.4687249 9.0120762 -2.3199683 18.714067 -2306.9399 0 288500 -2306.9399 -2306.9399 -1.7602566 -2.1862075 -5.7817845 2.6872221 -2306.9399 0 288600 -2306.9399 -2306.9399 0.018650136 0.25621964 -0.1868505 -0.013418733 -2306.9399 0 288700 -2306.9399 -2306.9399 0.071328685 0.1514418 -0.012845748 0.075390003 -2306.9399 0 288800 -2306.9399 -2306.9399 0.025723467 0.035523985 -0.021364739 0.063011157 -2306.9399 0 288888 -2306.9399 -2306.9399 0.0073460793 0.2261406 -0.20975092 0.0056485512 -2306.9399 0 Loop time of 1.06129 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.9378613 -2306.9399349 -2306.9399349 Force two-norm initial, final = 2.77412 0.000336345 Force max component initial, final = 2.67027 0.000245247 Final line search alpha, max atom move = 1 0.000245247 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77649 | 0.77649 | 0.77649 | 0.0 | 73.16 Neigh | 0.15168 | 0.15168 | 0.15168 | 0.0 | 14.29 Comm | 0.042638 | 0.042638 | 0.042638 | 0.0 | 4.02 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.05 Other | | 0.08976 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59487 ave 59487 max 59487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59487 Ave neighs/atom = 512.819 Neighbor list builds = 166 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288888 -2307.249 -2307.249 -1490.6202 562.31626 -19.34934 -5014.8275 -2307.249 0 288900 -2307.2561 -2307.2561 207.30648 71.910193 173.15195 376.8573 -2307.2561 0 289000 -2307.2579 -2307.2579 -4.5421178 -12.302966 -2.4208224 1.0974345 -2307.2579 0 289100 -2307.2579 -2307.2579 -1.2366495 -4.6188246 1.5612388 -0.65236286 -2307.2579 0 289200 -2307.2579 -2307.2579 8.2311222 8.0607182 24.63668 -8.0040318 -2307.2579 0 289300 -2307.2579 -2307.2579 0.013178354 1.3384615 -0.013341171 -1.2855853 -2307.2579 0 289400 -2307.2579 -2307.2579 -0.18412818 -0.55856527 -0.028500193 0.034680921 -2307.2579 0 289429 -2307.2579 -2307.2579 0.013246288 0.019258854 -0.0077153151 0.028195324 -2307.2579 0 Loop time of 0.840693 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.24904072 -2307.25790206 -2307.25790206 Force two-norm initial, final = 5.66656 4.42552e-05 Force max component initial, final = 5.43855 3.05777e-05 Final line search alpha, max atom move = 1 3.05777e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59737 | 0.59737 | 0.59737 | 0.0 | 71.06 Neigh | 0.14028 | 0.14028 | 0.14028 | 0.0 | 16.69 Comm | 0.034061 | 0.034061 | 0.034061 | 0.0 | 4.05 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.05 Other | | 0.06841 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59503 ave 59503 max 59503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59503 Ave neighs/atom = 512.957 Neighbor list builds = 155 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289429 -2307.7255 -2307.7255 -2414.9333 619.70985 -240.90997 -7623.5998 -2307.7255 0 289500 -2307.7458 -2307.7458 26.349075 -50.25096 115.78742 13.510762 -2307.7458 0 289600 -2307.7462 -2307.7462 -0.43656908 16.411226 -17.175833 -0.54510006 -2307.7462 0 289700 -2307.7462 -2307.7462 -1.3946549 -0.037296863 -0.50856394 -3.6381038 -2307.7462 0 289800 -2307.7462 -2307.7462 2.2306567 -0.041914174 -1.4158982 8.1497826 -2307.7462 0 289900 -2307.7462 -2307.7462 0.20420407 0.93467289 -1.3367577 1.014697 -2307.7462 0 289926 -2307.7462 -2307.7462 -0.060488042 -0.20672021 0.084269264 -0.059013181 -2307.7462 0 Loop time of 0.856275 on 1 procs for 497 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 = -2307.7254994 -2307.74622003 -2307.74622003 Force two-norm initial, final = 8.59141 0.000266742 Force max component initial, final = 8.26667 0.000224108 Final line search alpha, max atom move = 1 0.000224108 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54364 | 0.54364 | 0.54364 | 0.0 | 63.49 Neigh | 0.21339 | 0.21339 | 0.21339 | 0.0 | 24.92 Comm | 0.036567 | 0.036567 | 0.036567 | 0.0 | 4.27 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.05 Other | | 0.06213 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 238 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289926 -2308.3732 -2308.3732 -3177.9256 840.37155 -258.68786 -10115.46 -2308.3732 0 290000 -2308.4099 -2308.4099 -0.82534904 -182.41925 180.24236 -0.2991618 -2308.4099 0 290100 -2308.4104 -2308.4104 13.63932 -19.851321 47.057334 13.711946 -2308.4104 0 290200 -2308.4104 -2308.4104 6.5677875 2.0896735 4.0001575 13.613531 -2308.4104 0 290300 -2308.4104 -2308.4104 -3.5060021 -1.4707931 -5.6060966 -3.4411166 -2308.4104 0 290400 -2308.4104 -2308.4104 -0.3493562 -0.072280947 -0.45491708 -0.52087056 -2308.4104 0 290500 -2308.4104 -2308.4104 0.0024138545 -0.0041061962 0.009159431 0.0021883286 -2308.4104 0 290600 -2308.4104 -2308.4104 4.7096995e-06 -5.9523131e-06 1.534193e-05 4.7394815e-06 -2308.4104 0 290700 -2308.4104 -2308.4104 7.1042895e-07 9.9177609e-07 2.5136178e-07 8.8814898e-07 -2308.4104 0 290720 -2308.4104 -2308.4104 1.0460221e-07 2.3558044e-07 1.3332978e-07 -5.5103612e-08 -2308.4104 0 Loop time of 1.22373 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.3731953 -2308.41044638 -2308.41044638 Force two-norm initial, final = 11.401 3.67596e-10 Force max component initial, final = 10.9664 2.55322e-10 Final line search alpha, max atom move = 1 2.55322e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86946 | 0.86946 | 0.86946 | 0.0 | 71.05 Neigh | 0.20494 | 0.20494 | 0.20494 | 0.0 | 16.75 Comm | 0.049445 | 0.049445 | 0.049445 | 0.0 | 4.04 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.05 Other | | 0.09906 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 228 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290720 -2309.1986 -2309.1986 -4003.8843 928.61613 -366.586 -12573.683 -2309.1986 0 290800 -2309.2565 -2309.2565 52.867851 51.426015 2.4039065 104.77363 -2309.2565 0 290900 -2309.2573 -2309.2573 -6.8001549 -2.690318 8.4885894 -26.198736 -2309.2573 0 291000 -2309.2573 -2309.2573 6.2696881 3.258656 8.7278277 6.8225804 -2309.2573 0 291100 -2309.2573 -2309.2573 -2.9985174 -2.2003374 -4.6671133 -2.1281015 -2309.2573 0 291200 -2309.2573 -2309.2573 0.49400374 1.3148416 0.16127228 0.0058973019 -2309.2573 0 291300 -2309.2573 -2309.2573 0.20386165 -0.24935952 0.34348236 0.51746211 -2309.2573 0 291400 -2309.2573 -2309.2573 0.17838217 -0.4738315 0.48169671 0.52728131 -2309.2573 0 291500 -2309.2573 -2309.2573 -0.00028067238 -0.001939553 -0.00030815815 0.001405694 -2309.2573 0 291600 -2309.2573 -2309.2573 -5.3869694e-06 3.4796819e-07 2.0129092e-05 -3.6637969e-05 -2309.2573 0 291700 -2309.2573 -2309.2573 1.418621e-07 2.2906103e-07 1.518867e-07 4.4638558e-08 -2309.2573 0 291738 -2309.2573 -2309.2573 3.2519995e-08 7.7480089e-08 6.7061956e-08 -4.6982059e-08 -2309.2573 0 Loop time of 1.46614 on 1 procs for 1018 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.19857026 -2309.25728639 -2309.25728639 Force two-norm initial, final = 14.1648 1.55566e-10 Force max component initial, final = 13.6277 8.39432e-11 Final line search alpha, max atom move = 1 8.39432e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1153 | 1.1153 | 1.1153 | 0.0 | 76.07 Neigh | 0.16676 | 0.16676 | 0.16676 | 0.0 | 11.37 Comm | 0.056673 | 0.056673 | 0.056673 | 0.0 | 3.87 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.06 Other | | 0.1264 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59487 ave 59487 max 59487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59487 Ave neighs/atom = 512.819 Neighbor list builds = 182 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291738 -2310.2091 -2310.2091 -4698.1003 1054.6365 -335.05191 -14813.885 -2310.2091 0 291800 -2310.29 -2310.29 -469.38836 -412.07447 -516.20127 -479.88935 -2310.29 0 291900 -2310.2931 -2310.2931 9.0287861 7.6759796 12.933763 6.4766159 -2310.2931 0 292000 -2310.2931 -2310.2931 5.3819083 16.626432 1.5924603 -2.0731675 -2310.2931 0 292100 -2310.2931 -2310.2931 -10.636109 -16.867911 -11.250001 -3.7904143 -2310.2931 0 292200 -2310.2931 -2310.2931 0.86821965 -0.24477033 -0.0058774921 2.8553068 -2310.2931 0 292300 -2310.2931 -2310.2931 0.15142522 0.32631741 -0.041608621 0.16956688 -2310.2931 0 292380 -2310.2931 -2310.2931 0.19546961 -0.020144992 0.2792681 0.32728573 -2310.2931 0 Loop time of 1.04672 on 1 procs for 642 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.20910625 -2310.29313737 -2310.29313737 Force two-norm initial, final = 16.6938 0.000615167 Force max component initial, final = 16.0502 0.000354602 Final line search alpha, max atom move = 1 0.000354602 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70257 | 0.70257 | 0.70257 | 0.0 | 67.12 Neigh | 0.21774 | 0.21774 | 0.21774 | 0.0 | 20.80 Comm | 0.044308 | 0.044308 | 0.044308 | 0.0 | 4.23 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.05 Other | | 0.08143 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 240 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292380 -2311.4067 -2311.4067 -5549.3495 868.14422 -432.07699 -17084.116 -2311.4067 0 292400 -2311.5027 -2311.5027 2700.6636 555.70234 3805.5063 3740.7822 -2311.5027 0 292500 -2311.5193 -2311.5193 -93.407239 -333.74635 65.084925 -11.560291 -2311.5193 0 292600 -2311.5202 -2311.5202 4.7584654 -3.1075984 32.096939 -14.713945 -2311.5202 0 292700 -2311.5202 -2311.5202 -9.1151755 -2.4069408 -22.504431 -2.4341545 -2311.5202 0 292800 -2311.5202 -2311.5202 1.2553448 0.84376568 0.99645439 1.9258143 -2311.5202 0 292900 -2311.5202 -2311.5202 0.1287795 0.04021593 0.22960254 0.11652003 -2311.5202 0 293000 -2311.5202 -2311.5202 0.014958807 0.14113641 -0.11552758 0.019267587 -2311.5202 0 293100 -2311.5202 -2311.5202 0.0013724068 -0.024552054 0.027259329 0.0014099448 -2311.5202 0 293200 -2311.5202 -2311.5202 4.6919514e-06 -0.00011528176 0.00015397301 -2.4615398e-05 -2311.5202 0 293267 -2311.5202 -2311.5202 -2.017688e-06 -8.1420301e-06 4.7545287e-07 1.6135133e-06 -2311.5202 0 Loop time of 1.34383 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 = -2311.40673821 -2311.5202319 -2311.5202319 Force two-norm initial, final = 19.2297 9.11163e-09 Force max component initial, final = 18.5024 8.81325e-09 Final line search alpha, max atom move = 1 8.81325e-09 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97424 | 0.97424 | 0.97424 | 0.0 | 72.50 Neigh | 0.20193 | 0.20193 | 0.20193 | 0.0 | 15.03 Comm | 0.054424 | 0.054424 | 0.054424 | 0.0 | 4.05 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.06 Other | | 0.1123 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 223 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293267 -2312.7864 -2312.7864 -6279.5329 729.72626 -384.5587 -19183.766 -2312.7864 0 293300 -2312.9179 -2312.9179 -123.43479 -219.82503 429.52987 -580.00921 -2312.9179 0 293400 -2312.9303 -2312.9303 -41.71036 -70.139893 248.19559 -303.18678 -2312.9303 0 293500 -2312.9306 -2312.9306 -15.694792 2.2957021 -16.195924 -33.184155 -2312.9306 0 293600 -2312.9306 -2312.9306 13.757958 15.495912 19.575994 6.2019697 -2312.9306 0 293700 -2312.9306 -2312.9306 0.34137523 0.0014895851 0.52356895 0.49906716 -2312.9306 0 293800 -2312.9306 -2312.9306 1.4475224 0.66843402 1.9915019 1.6826312 -2312.9306 0 293900 -2312.9306 -2312.9306 -0.0094732605 -0.0094781494 -0.015106926 -0.0038347056 -2312.9306 0 294000 -2312.9306 -2312.9306 3.9864743e-06 -0.0003781622 0.00031747856 7.2643055e-05 -2312.9306 0 294002 -2312.9306 -2312.9306 5.2109878e-05 5.9349008e-05 5.4715699e-05 4.2264927e-05 -2312.9306 0 Loop time of 1.15008 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.78644149 -2312.93063022 -2312.93063022 Force two-norm initial, final = 21.5704 2.9559e-07 Force max component initial, final = 20.7666 6.42065e-08 Final line search alpha, max atom move = 1 6.42065e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80001 | 0.80001 | 0.80001 | 0.0 | 69.56 Neigh | 0.20856 | 0.20856 | 0.20856 | 0.0 | 18.13 Comm | 0.047961 | 0.047961 | 0.047961 | 0.0 | 4.17 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.05 Other | | 0.0928 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 234 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294002 -2314.3253 -2314.3253 -6697.4529 460.65345 -238.10901 -20314.903 -2314.3253 0 294100 -2314.492 -2314.492 8.6500165 -5.1663201 -232.99479 264.11116 -2314.492 0 294200 -2314.4932 -2314.4932 7.8592667 5.7531843 3.6765249 14.148091 -2314.4932 0 294300 -2314.4932 -2314.4932 -0.3524379 0.12716825 -4.6971822 3.5127003 -2314.4932 0 294400 -2314.4932 -2314.4932 2.9599843 6.0106071 -5.1200975 7.9894433 -2314.4932 0 294500 -2314.4932 -2314.4932 0.010174451 0.72382908 -0.94933782 0.25603208 -2314.4932 0 294600 -2314.4932 -2314.4932 0.024082076 0.12620739 -0.0050418287 -0.048919335 -2314.4932 0 294670 -2314.4932 -2314.4932 0.040640383 0.088064258 0.05303686 -0.019179968 -2314.4932 0 Loop time of 1.08216 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 = -2314.32527737 -2314.49323223 -2314.49323223 Force two-norm initial, final = 22.8603 0.000163941 Force max component initial, final = 21.9795 9.52185e-05 Final line search alpha, max atom move = 1 9.52185e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72899 | 0.72899 | 0.72899 | 0.0 | 67.36 Neigh | 0.22194 | 0.22194 | 0.22194 | 0.0 | 20.51 Comm | 0.045597 | 0.045597 | 0.045597 | 0.0 | 4.21 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.05 Other | | 0.08496 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 248 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294670 -2315.9607 -2315.9607 -6977.3481 9.2693939 -143.78859 -20797.525 -2315.9607 0 294700 -2316.1265 -2316.1265 487.14122 2708.807 47.529164 -1294.9125 -2316.1265 0 294800 -2316.14 -2316.14 23.529672 32.547446 63.564336 -25.522767 -2316.14 0 294900 -2316.1404 -2316.1404 17.686588 19.226731 -15.130717 48.96375 -2316.1404 0 295000 -2316.1404 -2316.1404 31.119544 35.042789 42.836392 15.479451 -2316.1404 0 295100 -2316.1404 -2316.1404 6.8352519 -1.6853266 12.045361 10.145721 -2316.1404 0 295200 -2316.1404 -2316.1404 -0.41091611 -0.34779277 -0.036154384 -0.84880116 -2316.1404 0 295300 -2316.1404 -2316.1404 0.22037156 0.94123577 -0.18701941 -0.093101675 -2316.1404 0 295400 -2316.1404 -2316.1404 -0.29242907 -0.10712981 -0.32211418 -0.44804321 -2316.1404 0 295500 -2316.1404 -2316.1404 -0.0086716981 -0.049866157 -0.10340215 0.12725322 -2316.1404 0 295600 -2316.1404 -2316.1404 -0.027241842 -0.043650982 -0.014149746 -0.023924798 -2316.1404 0 295690 -2316.1404 -2316.1404 -0.0040740157 0.00043092206 -0.0096895054 -0.0029634638 -2316.1404 0 Loop time of 1.59915 on 1 procs for 1020 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.96074717 -2316.1403932 -2316.1403932 Force two-norm initial, final = 23.4108 1.11917e-05 Force max component initial, final = 22.4895 1.04726e-05 Final line search alpha, max atom move = 1 1.04726e-05 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1208 | 1.1208 | 1.1208 | 0.0 | 70.09 Neigh | 0.28246 | 0.28246 | 0.28246 | 0.0 | 17.66 Comm | 0.065438 | 0.065438 | 0.065438 | 0.0 | 4.09 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.06 Other | | 0.1293 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 313 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295690 -2317.5849 -2317.5849 -6822.2437 -746.08097 246.74356 -19967.394 -2317.5849 0 295700 -2317.7173 -2317.7173 1591.6768 2674.9866 -172.14703 2272.1907 -2317.7173 0 295800 -2317.7513 -2317.7513 -528.27974 -977.79278 49.499702 -656.54615 -2317.7513 0 295900 -2317.752 -2317.752 -53.681454 20.709052 -187.40699 5.6535727 -2317.752 0 296000 -2317.752 -2317.752 28.053199 48.551553 23.920212 11.687831 -2317.752 0 296100 -2317.752 -2317.752 0.93618559 0.014850926 0.74278089 2.0509249 -2317.752 0 296200 -2317.752 -2317.752 -3.2307509 -5.1210874 -3.316774 -1.2543911 -2317.752 0 296300 -2317.752 -2317.752 -2.1072188 -2.9503972 -2.8030619 -0.56819743 -2317.752 0 296400 -2317.752 -2317.752 0.047128637 0.10287676 0.0099899298 0.028519223 -2317.752 0 296500 -2317.752 -2317.752 -0.0011766728 -0.0013772358 -0.0010355773 -0.0011172052 -2317.752 0 296600 -2317.752 -2317.752 -1.0831264e-06 1.6645001e-06 6.332307e-06 -1.1246186e-05 -2317.752 0 296685 -2317.752 -2317.752 2.6356544e-07 6.2130623e-07 8.3197689e-07 -6.625868e-07 -2317.752 0 Loop time of 1.50875 on 1 procs for 995 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.58493352 -2317.75204048 -2317.75204048 Force two-norm initial, final = 22.5013 1.75388e-09 Force max component initial, final = 21.58 8.98739e-10 Final line search alpha, max atom move = 1 8.98739e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0852 | 1.0852 | 1.0852 | 0.0 | 71.92 Neigh | 0.23731 | 0.23731 | 0.23731 | 0.0 | 15.73 Comm | 0.060725 | 0.060725 | 0.060725 | 0.0 | 4.02 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.06 Other | | 0.1245 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 264 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296685 -2319.0237 -2319.0237 -6040.0157 -1655.8749 762.51469 -17226.687 -2319.0237 0 296700 -2319.1274 -2319.1274 418.51865 1437.7711 -327.7566 145.54149 -2319.1274 0 296800 -2319.1465 -2319.1465 -192.66747 126.14767 -260.41997 -443.73011 -2319.1465 0 296900 -2319.1469 -2319.1469 9.4308459 7.2754616 18.455659 2.5614174 -2319.1469 0 297000 -2319.1469 -2319.1469 18.943436 45.444997 24.576532 -13.191221 -2319.1469 0 297100 -2319.1469 -2319.1469 -2.5240508 -2.6538496 -1.8935344 -3.0247683 -2319.1469 0 297183 -2319.1469 -2319.1469 -0.0098732067 0.18932797 -0.15450382 -0.064443778 -2319.1469 0 Loop time of 0.873222 on 1 procs for 498 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 = -2319.02372261 -2319.14694542 -2319.14694542 Force two-norm initial, final = 19.5013 0.000521327 Force max component initial, final = 18.6085 0.000204411 Final line search alpha, max atom move = 1 0.000204411 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54417 | 0.54417 | 0.54417 | 0.0 | 62.32 Neigh | 0.2276 | 0.2276 | 0.2276 | 0.0 | 26.06 Comm | 0.0379 | 0.0379 | 0.0379 | 0.0 | 4.34 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.05 Other | | 0.06299 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 254 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297183 -2320.0528 -2320.0528 -4165.2098 -2378.6142 1678.3096 -11795.325 -2320.0528 0 297200 -2320.1024 -2320.1024 588.52722 484.93535 705.95725 574.68906 -2320.1024 0 297300 -2320.1107 -2320.1107 -33.004217 -40.080773 -78.094168 19.162288 -2320.1107 0 297400 -2320.1108 -2320.1108 -19.432027 8.489543 -6.1659553 -60.619668 -2320.1108 0 297500 -2320.1108 -2320.1108 -2.2376739 -12.029068 5.8692584 -0.55321172 -2320.1108 0 297600 -2320.1108 -2320.1108 -1.3057229 -2.1153903 -1.2576243 -0.54415412 -2320.1108 0 297700 -2320.1108 -2320.1108 -0.43525531 -0.17925624 -0.029629601 -1.0968801 -2320.1108 0 297800 -2320.1108 -2320.1108 -0.12766824 -0.73162185 -0.36455594 0.71317306 -2320.1108 0 297900 -2320.1108 -2320.1108 1.2727637 1.9848132 0.48956477 1.3439132 -2320.1108 0 298000 -2320.1108 -2320.1108 -0.053047665 0.024703602 -0.069584996 -0.1142616 -2320.1108 0 298037 -2320.1108 -2320.1108 0.23839142 0.16884634 0.28020318 0.26612473 -2320.1108 0 Loop time of 1.29052 on 1 procs for 854 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.05279946 -2320.1108416 -2320.1108416 Force two-norm initial, final = 13.6722 0.000466205 Force max component initial, final = 12.736 0.000302444 Final line search alpha, max atom move = 1 0.000302444 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92949 | 0.92949 | 0.92949 | 0.0 | 72.02 Neigh | 0.2021 | 0.2021 | 0.2021 | 0.0 | 15.66 Comm | 0.05193 | 0.05193 | 0.05193 | 0.0 | 4.02 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.06 Other | | 0.1061 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 226 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298037 -2320.4777 -2320.4777 -1731.8992 -3229.6004 2660.7401 -4626.8374 -2320.4777 0 298100 -2320.4862 -2320.4862 181.84118 -3.1451556 120.09889 428.56981 -2320.4862 0 298200 -2320.4867 -2320.4867 -14.712775 -5.9058186 5.0996897 -43.332197 -2320.4867 0 298300 -2320.4867 -2320.4867 7.3749138 -3.9289937 20.78517 5.2685651 -2320.4867 0 298400 -2320.4867 -2320.4867 -0.0085998429 -1.7766127 1.8406488 -0.089835651 -2320.4867 0 298500 -2320.4867 -2320.4867 -0.029382995 0.047334143 0.031895791 -0.16737892 -2320.4867 0 298600 -2320.4867 -2320.4867 -0.023954997 -0.030747614 -0.011864695 -0.029252683 -2320.4867 0 298700 -2320.4867 -2320.4867 -0.0025660382 -0.0018300337 -0.0025663066 -0.0033017743 -2320.4867 0 298800 -2320.4867 -2320.4867 -1.2315173e-07 8.9435977e-08 2.4591229e-07 -7.0480345e-07 -2320.4867 0 298818 -2320.4867 -2320.4867 1.0742006e-06 2.095222e-06 -7.6850942e-08 1.2042308e-06 -2320.4867 0 Loop time of 1.1563 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.47772401 -2320.48666107 -2320.48666107 Force two-norm initial, final = 6.90447 2.61826e-09 Force max component initial, final = 4.99443 2.26167e-09 Final line search alpha, max atom move = 1 2.26167e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85232 | 0.85232 | 0.85232 | 0.0 | 73.71 Neigh | 0.15996 | 0.15996 | 0.15996 | 0.0 | 13.83 Comm | 0.045944 | 0.045944 | 0.045944 | 0.0 | 3.97 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.06 Other | | 0.09722 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 178 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298818 -2320.2604 -2320.2604 964.6439 -3547.7839 3383.3342 3058.3814 -2320.2604 0 298900 -2320.2646 -2320.2646 21.130789 96.411254 -19.269338 -13.749548 -2320.2646 0 299000 -2320.2647 -2320.2647 -1.6498799 -1.1333876 -1.0461657 -2.7700865 -2320.2647 0 299100 -2320.2647 -2320.2647 0.23701215 1.1689144 -0.70564941 0.2477715 -2320.2647 0 299200 -2320.2647 -2320.2647 -4.2931402 -3.6251259 -2.757198 -6.4970968 -2320.2647 0 299300 -2320.2647 -2320.2647 0.028760399 -0.083613661 0.014484043 0.15541082 -2320.2647 0 299400 -2320.2647 -2320.2647 -0.087477651 -0.030441279 -0.071409355 -0.16058232 -2320.2647 0 299500 -2320.2647 -2320.2647 -0.032454845 0.0015635029 -0.036455502 -0.062472537 -2320.2647 0 299595 -2320.2647 -2320.2647 7.7111793e-07 3.035624e-05 -2.2940776e-05 -5.1021105e-06 -2320.2647 0 Loop time of 1.11603 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 = -2320.26044952 -2320.26465174 -2320.26465174 Force two-norm initial, final = 6.31717 8.17943e-08 Force max component initial, final = 3.82923 3.27721e-08 Final line search alpha, max atom move = 1 3.27721e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84771 | 0.84771 | 0.84771 | 0.0 | 75.96 Neigh | 0.12501 | 0.12501 | 0.12501 | 0.0 | 11.20 Comm | 0.044108 | 0.044108 | 0.044108 | 0.0 | 3.95 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.06 Other | | 0.09842 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 138 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299595 -2319.551 -2319.551 3126.3979 -3758.579 3871.1102 9266.6625 -2319.551 0 299600 -2319.5711 -2319.5711 -5897.3157 -10047.343 280.52973 -7925.134 -2319.5711 0 299700 -2319.5834 -2319.5834 -91.90955 23.143452 -336.84067 37.968569 -2319.5834 0 299800 -2319.5835 -2319.5835 -9.5732721 -18.907549 -4.9136012 -4.898666 -2319.5835 0 299900 -2319.5835 -2319.5835 -1.3762292 -0.65957957 -2.1798199 -1.2892881 -2319.5835 0 300000 -2319.5835 -2319.5835 0.051821805 0.013732526 0.17331717 -0.031584279 -2319.5835 0 300100 -2319.5835 -2319.5835 -0.12169095 -0.083743953 -0.38377446 0.10244555 -2319.5835 0 300200 -2319.5835 -2319.5835 -0.020259339 -0.022062534 -0.011398884 -0.0273166 -2319.5835 0 300300 -2319.5835 -2319.5835 3.4104731e-06 -6.0092782e-05 8.2892423e-05 -1.2568222e-05 -2319.5835 0 300400 -2319.5835 -2319.5835 -8.5373598e-06 -1.6425149e-05 -2.5190887e-06 -6.6678423e-06 -2319.5835 0 300463 -2319.5835 -2319.5835 -8.7016576e-08 -6.2931887e-09 -1.8746886e-07 -6.7287683e-08 -2319.5835 0 Loop time of 1.28847 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.5509628 -2319.5834882 -2319.5834882 Force two-norm initial, final = 11.9756 3.38907e-10 Force max component initial, final = 10.0024 2.02362e-10 Final line search alpha, max atom move = 1 2.02362e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95254 | 0.95254 | 0.95254 | 0.0 | 73.93 Neigh | 0.1751 | 0.1751 | 0.1751 | 0.0 | 13.59 Comm | 0.051068 | 0.051068 | 0.051068 | 0.0 | 3.96 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.06 Other | | 0.1088 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 194 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300463 -2318.6966 -2318.6966 4097.6921 852.39534 -79.126223 11519.807 -2318.6966 0 300500 -2318.7417 -2318.7417 -1026.7198 -691.7938 -1209.0844 -1179.2813 -2318.7417 0 300600 -2318.744 -2318.744 -12.202175 -4.3861634 -2.6307609 -29.589599 -2318.744 0 300700 -2318.7442 -2318.7442 -46.979599 -82.728696 -59.946258 1.7361585 -2318.7442 0 300800 -2318.7442 -2318.7442 0.38254591 -0.54609158 -0.70787536 2.4016047 -2318.7442 0 300900 -2318.7442 -2318.7442 5.9179613 9.3030568 5.7822011 2.6686259 -2318.7442 0 301000 -2318.7442 -2318.7442 0.19672359 1.0932701 -0.58364364 0.080544319 -2318.7442 0 301100 -2318.7442 -2318.7442 0.22979715 0.88695123 -0.7410853 0.54352551 -2318.7442 0 301200 -2318.7442 -2318.7442 -0.36308482 -0.64615755 -0.58329917 0.14020227 -2318.7442 0 301287 -2318.7442 -2318.7442 0.0017316005 0.005599993 0.0092422607 -0.0096474521 -2318.7442 0 Loop time of 1.29461 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.69661381 -2318.74415757 -2318.74415757 Force two-norm initial, final = 13.0287 6.14086e-05 Force max component initial, final = 12.4368 1.10327e-05 Final line search alpha, max atom move = 1 1.10327e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90703 | 0.90703 | 0.90703 | 0.0 | 70.06 Neigh | 0.22914 | 0.22914 | 0.22914 | 0.0 | 17.70 Comm | 0.053564 | 0.053564 | 0.053564 | 0.0 | 4.14 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.06 Other | | 0.104 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 254 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301287 -2317.6359 -2317.6359 5109.2546 -2969.6508 3445.6054 14851.809 -2317.6359 0 301300 -2317.698 -2317.698 1920.7315 1980.7259 3722.0616 59.406903 -2317.698 0 301400 -2317.7117 -2317.7117 35.491333 53.961593 -5.3442528 57.856659 -2317.7117 0 301500 -2317.712 -2317.712 2.8113544 1.9747759 3.6109094 2.848378 -2317.712 0 301600 -2317.712 -2317.712 -2.9088121 -0.9741904 -4.3784078 -3.3738381 -2317.712 0 301700 -2317.712 -2317.712 -1.3060094 -2.2714305 -0.87457883 -0.77201891 -2317.712 0 301800 -2317.712 -2317.712 -0.28636181 -0.16863634 -0.33204964 -0.35839945 -2317.712 0 301900 -2317.712 -2317.712 -0.00043437615 -0.00076290748 -0.00068960071 0.00014937974 -2317.712 0 302000 -2317.712 -2317.712 1.3611913e-06 -1.8405292e-05 9.5534159e-06 1.293545e-05 -2317.712 0 302055 -2317.712 -2317.712 1.0897804e-07 -5.4388128e-07 -3.1577866e-08 9.0239328e-07 -2317.712 0 Loop time of 1.2028 on 1 procs for 768 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.63592918 -2317.71203194 -2317.71203194 Force two-norm initial, final = 17.447 2.90823e-09 Force max component initial, final = 16.038 9.74405e-10 Final line search alpha, max atom move = 1 9.74405e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84371 | 0.84371 | 0.84371 | 0.0 | 70.15 Neigh | 0.21189 | 0.21189 | 0.21189 | 0.0 | 17.62 Comm | 0.049589 | 0.049589 | 0.049589 | 0.0 | 4.12 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.05 Other | | 0.09679 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 234 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302055 -2316.5675 -2316.5675 5317.5036 -2726.0944 3146.544 15532.061 -2316.5675 0 302100 -2316.645 -2316.645 -174.55698 -333.33531 395.4527 -585.78831 -2316.645 0 302200 -2316.6486 -2316.6486 20.900157 32.300121 64.035257 -33.634907 -2316.6486 0 302300 -2316.649 -2316.649 -133.99502 -28.148115 -184.58582 -189.25112 -2316.649 0 302400 -2316.649 -2316.649 -6.9991468 -11.572777 -5.1451515 -4.2795117 -2316.649 0 302500 -2316.649 -2316.649 2.2846263 1.1402283 2.8672885 2.846362 -2316.649 0 302577 -2316.649 -2316.649 -0.068223705 0.03864719 -0.1501925 -0.093125803 -2316.649 0 Loop time of 0.88893 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 = -2316.56745804 -2316.64896075 -2316.64896075 Force two-norm initial, final = 18.0686 0.000400242 Force max component initial, final = 16.7779 0.000162283 Final line search alpha, max atom move = 1 0.000162283 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57542 | 0.57542 | 0.57542 | 0.0 | 64.73 Neigh | 0.20956 | 0.20956 | 0.20956 | 0.0 | 23.57 Comm | 0.037394 | 0.037394 | 0.037394 | 0.0 | 4.21 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.05 Other | | 0.06603 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 229 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302577 -2315.5929 -2315.5929 4932.8219 -2415.0191 2727.2292 14486.256 -2315.5929 0 302600 -2315.6574 -2315.6574 -799.41497 -1754.163 -916.39286 272.31094 -2315.6574 0 302700 -2315.6634 -2315.6634 -444.99357 -1154.842 115.9124 -296.0511 -2315.6634 0 302800 -2315.6636 -2315.6636 -36.541687 -38.749691 -36.540404 -34.334965 -2315.6636 0 302900 -2315.6636 -2315.6636 0.17629254 2.5691067 -1.2964114 -0.74381769 -2315.6636 0 303000 -2315.6636 -2315.6636 -0.17538481 -3.8814981 2.0963451 1.2589985 -2315.6636 0 303100 -2315.6636 -2315.6636 0.0043996272 -0.034581922 0.14899454 -0.10121373 -2315.6636 0 303200 -2315.6636 -2315.6636 0.015519819 0.0296488 0.016662861 0.00024779512 -2315.6636 0 303300 -2315.6636 -2315.6636 0.00023629534 0.00025415554 0.00017374474 0.00028098575 -2315.6636 0 303384 -2315.6636 -2315.6636 -8.0427353e-08 -2.553231e-08 -1.5653578e-07 -5.9213965e-08 -2315.6636 0 Loop time of 1.25323 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.5929453 -2315.66358371 -2315.66358371 Force two-norm initial, final = 16.7883 4.18725e-10 Force max component initial, final = 15.6535 1.69194e-10 Final line search alpha, max atom move = 1 1.69194e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88927 | 0.88927 | 0.88927 | 0.0 | 70.96 Neigh | 0.21139 | 0.21139 | 0.21139 | 0.0 | 16.87 Comm | 0.050772 | 0.050772 | 0.050772 | 0.0 | 4.05 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.06 Other | | 0.1009 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59708 ave 59708 max 59708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59708 Ave neighs/atom = 514.724 Neighbor list builds = 233 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303384 -2314.7627 -2314.7627 4269.5565 -1960.3326 2234.2707 12534.732 -2314.7627 0 303400 -2314.807 -2314.807 1747.7771 1271.2695 -1057.1946 5029.2564 -2314.807 0 303500 -2314.8154 -2314.8154 -36.003887 -35.494421 2.6990122 -75.216251 -2314.8154 0 303600 -2314.8155 -2314.8155 -12.554149 29.632768 0.91735994 -68.212575 -2314.8155 0 303700 -2314.8155 -2314.8155 6.701546 5.9823886 -1.3669347 15.489184 -2314.8155 0 303800 -2314.8155 -2314.8155 0.48094975 2.6016448 -0.7622586 -0.3965369 -2314.8155 0 303841 -2314.8155 -2314.8155 -0.024314177 -0.016146314 -0.0064099033 -0.050386315 -2314.8155 0 Loop time of 0.799393 on 1 procs for 457 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.76267837 -2314.81548824 -2314.81548824 Force two-norm initial, final = 14.4769 0.000229559 Force max component initial, final = 13.5491 5.44622e-05 Final line search alpha, max atom move = 1 5.44622e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50388 | 0.50388 | 0.50388 | 0.0 | 63.03 Neigh | 0.203 | 0.203 | 0.203 | 0.0 | 25.39 Comm | 0.034217 | 0.034217 | 0.034217 | 0.0 | 4.28 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.05 Other | | 0.05779 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 223 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303841 -2314.1033 -2314.1033 3394.1434 -1503.1306 1712.6455 9972.9154 -2314.1033 0 303900 -2314.1367 -2314.1367 124.40595 -426.44556 218.88006 580.78336 -2314.1367 0 304000 -2314.1374 -2314.1374 130.66741 86.997788 154.21056 150.79388 -2314.1374 0 304100 -2314.1374 -2314.1374 8.3741019 -16.613044 23.318296 18.417053 -2314.1374 0 304200 -2314.1374 -2314.1374 -9.4003424 -5.3159663 -2.3598376 -20.525223 -2314.1374 0 304300 -2314.1374 -2314.1374 -3.2147051 -3.3243841 -5.0347882 -1.2849429 -2314.1374 0 304400 -2314.1374 -2314.1374 -0.069198682 0.079726099 -0.20710645 -0.080215693 -2314.1374 0 304500 -2314.1374 -2314.1374 -0.15669319 -0.11360623 -0.29886291 -0.057610442 -2314.1374 0 304600 -2314.1374 -2314.1374 -0.0085411396 -0.025853006 -0.0030497105 0.0032792974 -2314.1374 0 304700 -2314.1374 -2314.1374 -4.8757812e-05 0.00017558914 0.00026922193 -0.0005910845 -2314.1374 0 304795 -2314.1374 -2314.1374 1.3996537e-07 -6.403283e-07 -1.1736107e-07 1.1775855e-06 -2314.1374 0 Loop time of 1.4538 on 1 procs for 954 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.10331778 -2314.13741823 -2314.13741823 Force two-norm initial, final = 11.4994 2.31878e-09 Force max component initial, final = 10.783 1.27322e-09 Final line search alpha, max atom move = 1 1.27322e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.055 | 1.055 | 1.055 | 0.0 | 72.57 Neigh | 0.21984 | 0.21984 | 0.21984 | 0.0 | 15.12 Comm | 0.058022 | 0.058022 | 0.058022 | 0.0 | 3.99 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.06 Other | | 0.1199 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59652 ave 59652 max 59652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59652 Ave neighs/atom = 514.241 Neighbor list builds = 242 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304795 -2313.6263 -2313.6263 2370.243 -1166.163 1170.4255 7106.4665 -2313.6263 0 304800 -2313.6371 -2313.6371 -5559.9194 -6172.8871 -3633.608 -6873.2632 -2313.6371 0 304900 -2313.644 -2313.644 -5.7496238 -35.868794 43.386979 -24.767057 -2313.644 0 305000 -2313.6442 -2313.6442 -0.24804804 -5.3259254 1.2795323 3.302249 -2313.6442 0 305100 -2313.6442 -2313.6442 6.2607108 7.2107134 3.3713144 8.2001048 -2313.6442 0 305200 -2313.6442 -2313.6442 0.60385547 -1.3935211 3.0452864 0.15980116 -2313.6442 0 305300 -2313.6442 -2313.6442 0.29809671 0.90958241 0.0029590186 -0.018251286 -2313.6442 0 305400 -2313.6442 -2313.6442 0.16893735 0.54957525 -0.078797397 0.036034201 -2313.6442 0 305500 -2313.6442 -2313.6442 -0.058835907 -0.014420944 -0.10682168 -0.055265095 -2313.6442 0 305600 -2313.6442 -2313.6442 0.20560448 0.21236314 0.61292597 -0.20847567 -2313.6442 0 305700 -2313.6442 -2313.6442 0.00026902885 0.00028115955 -6.3747513e-06 0.00053230175 -2313.6442 0 305800 -2313.6442 -2313.6442 0.00029232673 0.00093963595 -0.00012881121 6.6155447e-05 -2313.6442 0 305900 -2313.6442 -2313.6442 1.866842e-07 3.5004616e-07 3.6013674e-06 -3.391361e-06 -2313.6442 0 306000 -2313.6442 -2313.6442 -1.183112e-07 -1.1791996e-07 -8.561126e-08 -1.5140237e-07 -2313.6442 0 306001 -2313.6442 -2313.6442 7.6128806e-09 -1.279757e-10 6.1218812e-08 -3.8252195e-08 -2313.6442 0 Loop time of 1.68057 on 1 procs for 1206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.6262883 -2313.64416943 -2313.64416943 Force two-norm initial, final = 8.20954 8.8193e-11 Force max component initial, final = 7.68553 6.62172e-11 Final line search alpha, max atom move = 1 6.62172e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3269 | 1.3269 | 1.3269 | 0.0 | 78.96 Neigh | 0.14008 | 0.14008 | 0.14008 | 0.0 | 8.34 Comm | 0.063156 | 0.063156 | 0.063156 | 0.0 | 3.76 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.06 Other | | 0.1492 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59652 ave 59652 max 59652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59652 Ave neighs/atom = 514.241 Neighbor list builds = 155 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306001 -2313.3363 -2313.3363 1494.4276 -636.7941 744.54901 4375.528 -2313.3363 0 306100 -2313.343 -2313.343 -71.340746 61.742184 -60.273665 -215.49076 -2313.343 0 306200 -2313.3431 -2313.3431 14.650507 20.817754 16.518652 6.6151139 -2313.3431 0 306300 -2313.3431 -2313.3431 -0.52134692 0.073850519 -1.106953 -0.53093823 -2313.3431 0 306400 -2313.3431 -2313.3431 -0.00037996815 -0.053516538 -0.48577555 0.53815218 -2313.3431 0 306478 -2313.3431 -2313.3431 0.023920458 0.14536871 -0.042973381 -0.030633955 -2313.3431 0 Loop time of 0.760981 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.33626924 -2313.34305707 -2313.34305707 Force two-norm initial, final = 5.04307 0.000198736 Force max component initial, final = 4.73286 0.00015726 Final line search alpha, max atom move = 1 0.00015726 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52364 | 0.52364 | 0.52364 | 0.0 | 68.81 Neigh | 0.14437 | 0.14437 | 0.14437 | 0.0 | 18.97 Comm | 0.032365 | 0.032365 | 0.032365 | 0.0 | 4.25 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.05 Other | | 0.06012 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 158 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306478 -2313.2342 -2313.2342 519.23141 -291.72129 255.22821 1594.1873 -2313.2342 0 306500 -2313.235 -2313.235 -2.2896342 -28.92617 13.4463 8.6109669 -2313.235 0 306600 -2313.2351 -2313.2351 1.9966585 -6.8373547 15.150288 -2.3229574 -2313.2351 0 306700 -2313.2351 -2313.2351 1.6181796 0.81213941 1.5483575 2.4940419 -2313.2351 0 306800 -2313.2351 -2313.2351 0.30308185 1.4784603 0.017509382 -0.58672411 -2313.2351 0 306852 -2313.2351 -2313.2351 0.019662435 0.36200579 0.2985573 -0.60157579 -2313.2351 0 Loop time of 0.590573 on 1 procs for 374 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.23418417 -2313.23508236 -2313.23508236 Force two-norm initial, final = 1.84286 0.000836156 Force max component initial, final = 1.72456 0.000650772 Final line search alpha, max atom move = 1 0.000650772 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41968 | 0.41968 | 0.41968 | 0.0 | 71.06 Neigh | 0.099528 | 0.099528 | 0.099528 | 0.0 | 16.85 Comm | 0.023807 | 0.023807 | 0.023807 | 0.0 | 4.03 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.06 Other | | 0.04712 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306852 -2313.3192 -2313.3192 -436.01221 167.36854 -209.05143 -1266.3537 -2313.3192 0 306900 -2313.3197 -2313.3197 -52.686416 7.6741371 -31.024694 -134.70869 -2313.3197 0 307000 -2313.3197 -2313.3197 -9.0164101 -14.901512 -11.660908 -0.48681033 -2313.3197 0 307100 -2313.3197 -2313.3197 0.36311837 0.78659497 -0.40050949 0.70326962 -2313.3197 0 307200 -2313.3197 -2313.3197 0.067629987 0.12595834 -0.086228687 0.16316031 -2313.3197 0 307300 -2313.3197 -2313.3197 0.003694067 -0.037499919 0.0088319158 0.039750204 -2313.3197 0 307400 -2313.3197 -2313.3197 0.01332351 0.035364445 -0.018218366 0.022824449 -2313.3197 0 307500 -2313.3197 -2313.3197 0.002543894 0.0017316311 0.0039381885 0.0019618624 -2313.3197 0 307600 -2313.3197 -2313.3197 1.2384827e-06 -1.2458134e-05 1.1006007e-05 5.1675757e-06 -2313.3197 0 307610 -2313.3197 -2313.3197 1.2467263e-06 1.1820944e-05 -8.7313101e-06 6.5054472e-07 -2313.3197 0 Loop time of 1.08348 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.31915067 -2313.31967466 -2313.31967466 Force two-norm initial, final = 1.44781 1.63343e-08 Force max component initial, final = 1.36997 1.27877e-08 Final line search alpha, max atom move = 1 1.27877e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85219 | 0.85219 | 0.85219 | 0.0 | 78.65 Neigh | 0.094265 | 0.094265 | 0.094265 | 0.0 | 8.70 Comm | 0.040787 | 0.040787 | 0.040787 | 0.0 | 3.76 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.06 Other | | 0.09541 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307610 -2313.592 -2313.592 -1209.1324 683.93519 -605.75542 -3705.577 -2313.592 0 307700 -2313.5973 -2313.5973 -64.672595 -63.809433 -211.34391 81.135554 -2313.5973 0 307800 -2313.5974 -2313.5974 2.1039142 10.288074 -0.59685458 -3.3794772 -2313.5974 0 307900 -2313.5974 -2313.5974 2.2597083 -1.5906813 1.9391849 6.4306214 -2313.5974 0 308000 -2313.5974 -2313.5974 1.0735001 1.3871472 0.84874661 0.98460637 -2313.5974 0 308100 -2313.5974 -2313.5974 -0.1019225 0.18298085 0.15374968 -0.64249802 -2313.5974 0 308200 -2313.5974 -2313.5974 -0.25985039 -0.249414 -0.49285074 -0.037286418 -2313.5974 0 308300 -2313.5974 -2313.5974 -0.027333448 -0.053852208 0.013875355 -0.042023493 -2313.5974 0 308332 -2313.5974 -2313.5974 -2.9421241e-05 -0.0040516717 -0.0098202408 0.013783649 -2313.5974 0 Loop time of 1.10764 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 = -2313.59196111 -2313.59735635 -2313.59735635 Force two-norm initial, final = 4.29904 2.29229e-05 Force max component initial, final = 4.00865 1.49111e-05 Final line search alpha, max atom move = 1 1.49111e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81089 | 0.81089 | 0.81089 | 0.0 | 73.21 Neigh | 0.16218 | 0.16218 | 0.16218 | 0.0 | 14.64 Comm | 0.043487 | 0.043487 | 0.043487 | 0.0 | 3.93 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.05 Other | | 0.09034 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 178 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308332 -2314.0514 -2314.0514 -2047.7637 1061.6055 -971.57861 -6233.3179 -2314.0514 0 308400 -2314.0661 -2314.0661 -31.830055 -53.235585 -76.284409 34.029828 -2314.0661 0 308500 -2314.0666 -2314.0666 15.125784 26.655262 19.333148 -0.61105692 -2314.0666 0 308600 -2314.0666 -2314.0666 3.0313908 3.4303796 -0.49309614 6.1568889 -2314.0666 0 308700 -2314.0666 -2314.0666 -0.37081366 -0.96685936 -0.76706808 0.62148647 -2314.0666 0 308800 -2314.0666 -2314.0666 0.40393153 0.12525417 0.92406078 0.16247963 -2314.0666 0 308900 -2314.0666 -2314.0666 0.088881112 0.058706606 0.026537286 0.18139944 -2314.0666 0 309000 -2314.0666 -2314.0666 0.0038758679 0.0058578248 0.0050339571 0.00073582188 -2314.0666 0 309100 -2314.0666 -2314.0666 5.0670558e-07 5.7570338e-07 3.740671e-07 5.7034625e-07 -2314.0666 0 309112 -2314.0666 -2314.0666 1.3439302e-08 2.1991733e-08 4.7105365e-08 -2.877919e-08 -2314.0666 0 Loop time of 1.21809 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 = -2314.05138667 -2314.06663815 -2314.06663815 Force two-norm initial, final = 7.20291 9.86759e-11 Force max component initial, final = 6.74249 5.09459e-11 Final line search alpha, max atom move = 1 5.09459e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87631 | 0.87631 | 0.87631 | 0.0 | 71.94 Neigh | 0.19496 | 0.19496 | 0.19496 | 0.0 | 16.01 Comm | 0.048185 | 0.048185 | 0.048185 | 0.0 | 3.96 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.06 Other | | 0.09778 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 210 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 : 309112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309112 -2314.6928 -2314.6928 -2914.7486 1394.8491 -1358.2843 -8780.8107 -2314.6928 0 309200 -2314.7219 -2314.7219 16.045476 48.123277 112.31202 -112.29887 -2314.7219 0 309300 -2314.7222 -2314.7222 17.069489 21.696287 46.0483 -16.53612 -2314.7222 0 309400 -2314.7223 -2314.7223 34.098641 49.732571 9.4286724 43.13468 -2314.7223 0 309500 -2314.7223 -2314.7223 -5.7410657 -8.7231481 -4.3455528 -4.1544961 -2314.7223 0 309600 -2314.7223 -2314.7223 -0.4405603 -1.1247879 -0.4238561 0.22696313 -2314.7223 0 309700 -2314.7223 -2314.7223 -0.81608027 -0.73769023 -0.45100748 -1.2595431 -2314.7223 0 309800 -2314.7223 -2314.7223 -0.16988131 -0.31647362 -0.26183872 0.068668418 -2314.7223 0 309900 -2314.7223 -2314.7223 -0.013212379 0.039527278 -0.017687456 -0.061476958 -2314.7223 0 310000 -2314.7223 -2314.7223 -0.00057569676 -0.00050175483 -0.00015797467 -0.0010673608 -2314.7223 0 310100 -2314.7223 -2314.7223 9.9237167e-06 1.1265694e-05 -1.8576773e-05 3.7082229e-05 -2314.7223 0 310200 -2314.7223 -2314.7223 3.1987113e-06 2.4038658e-06 3.3953813e-06 3.7968868e-06 -2314.7223 0 310259 -2314.7223 -2314.7223 -1.1981282e-07 1.4007178e-07 2.5801759e-07 -7.5752784e-07 -2314.7223 0 Loop time of 1.70061 on 1 procs for 1147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.69278187 -2314.72225638 -2314.72225638 Force two-norm initial, final = 10.1099 9.10992e-10 Force max component initial, final = 9.49655 8.19292e-10 Final line search alpha, max atom move = 1 8.19292e-10 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2843 | 1.2843 | 1.2843 | 0.0 | 75.52 Neigh | 0.20741 | 0.20741 | 0.20741 | 0.0 | 12.20 Comm | 0.065062 | 0.065062 | 0.065062 | 0.0 | 3.83 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.06 Other | | 0.1426 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 226 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310259 -2315.5037 -2315.5037 -3739.5696 1672.7514 -1911.0034 -10980.457 -2315.5037 0 310300 -2315.5477 -2315.5477 -77.888924 -194.15768 317.4086 -356.91769 -2315.5477 0 310400 -2315.5501 -2315.5501 5.3686337 6.6988397 15.52604 -6.1189784 -2315.5501 0 310500 -2315.5502 -2315.5502 1.3295262 1.2160678 0.85311538 1.9193954 -2315.5502 0 310600 -2315.5502 -2315.5502 2.663348 9.6718016 -4.7938233 3.1120657 -2315.5502 0 310700 -2315.5502 -2315.5502 0.7848113 0.96900875 0.54796656 0.83745859 -2315.5502 0 310717 -2315.5502 -2315.5502 -0.079773248 -0.077217315 -0.080658081 -0.081444347 -2315.5502 0 Loop time of 0.788738 on 1 procs for 458 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 = -2315.50365277 -2315.55016268 -2315.55016268 Force two-norm initial, final = 12.6613 0.000198593 Force max component initial, final = 11.8729 8.8066e-05 Final line search alpha, max atom move = 1 8.8066e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51366 | 0.51366 | 0.51366 | 0.0 | 65.12 Neigh | 0.18443 | 0.18443 | 0.18443 | 0.0 | 23.38 Comm | 0.032591 | 0.032591 | 0.032591 | 0.0 | 4.13 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.05 Other | | 0.05757 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 200 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310717 -2316.4588 -2316.4588 -4290.9858 2048.4928 -2307.1734 -12614.277 -2316.4588 0 310800 -2316.5197 -2316.5197 -405.34371 -581.70281 -905.19714 270.86881 -2316.5197 0 310900 -2316.5215 -2316.5215 -1.0158278 -59.856334 -3.5470658 60.355917 -2316.5215 0 311000 -2316.5215 -2316.5215 8.712313 17.822386 18.346328 -10.031775 -2316.5215 0 311100 -2316.5215 -2316.5215 7.2695308 0.2707164 6.0305158 15.50736 -2316.5215 0 311200 -2316.5215 -2316.5215 -6.47721 -6.1355568 -13.65372 0.35764652 -2316.5215 0 311300 -2316.5215 -2316.5215 0.57356418 0.30793683 1.2927328 0.12002296 -2316.5215 0 311400 -2316.5215 -2316.5215 -1.0129349 -2.3057279 -1.3338237 0.60074691 -2316.5215 0 311500 -2316.5215 -2316.5215 -0.06934613 0.023100647 -0.26686275 0.035723713 -2316.5215 0 311516 -2316.5215 -2316.5215 -0.011401919 0.014663803 -0.026972086 -0.021897474 -2316.5215 0 Loop time of 1.27247 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.45878701 -2316.52152954 -2316.52152954 Force two-norm initial, final = 14.5902 5.05073e-05 Force max component initial, final = 13.6357 2.91484e-05 Final line search alpha, max atom move = 1 2.91484e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89509 | 0.89509 | 0.89509 | 0.0 | 70.34 Neigh | 0.22574 | 0.22574 | 0.22574 | 0.0 | 17.74 Comm | 0.051107 | 0.051107 | 0.051107 | 0.0 | 4.02 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.05 Other | | 0.09971 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 248 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311516 -2317.5079 -2317.5079 -4710.2179 2298.2696 -2686.9196 -13742.004 -2317.5079 0 311600 -2317.5803 -2317.5803 84.676327 418.62224 246.76343 -411.35669 -2317.5803 0 311700 -2317.5819 -2317.5819 -29.175702 -48.648375 18.773215 -57.651946 -2317.5819 0 311800 -2317.5819 -2317.5819 -7.3965079 -11.336602 -0.89521397 -9.9577081 -2317.5819 0 311900 -2317.5819 -2317.5819 -0.52777361 4.9368694 -6.7887256 0.26853535 -2317.5819 0 312000 -2317.5819 -2317.5819 -0.071558238 0.13320622 0.32149051 -0.66937145 -2317.5819 0 312100 -2317.5819 -2317.5819 -0.59017355 -0.38511306 -0.26800404 -1.1174036 -2317.5819 0 312200 -2317.5819 -2317.5819 -0.36323294 -0.0076072253 -1.7444509 0.66235931 -2317.5819 0 312300 -2317.5819 -2317.5819 -0.081494821 0.18863899 -0.29528809 -0.13783536 -2317.5819 0 312400 -2317.5819 -2317.5819 -0.0084906765 0.0029826283 -0.0011361751 -0.027318483 -2317.5819 0 312456 -2317.5819 -2317.5819 -5.7100151e-05 0.00075459256 -0.0037165354 0.0027906424 -2317.5819 0 Loop time of 1.45247 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.50787791 -2317.58191609 -2317.58191609 Force two-norm initial, final = 15.9249 5.25756e-06 Force max component initial, final = 14.8501 4.01513e-06 Final line search alpha, max atom move = 1 4.01513e-06 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0566 | 1.0566 | 1.0566 | 0.0 | 72.74 Neigh | 0.21838 | 0.21838 | 0.21838 | 0.0 | 15.04 Comm | 0.057707 | 0.057707 | 0.057707 | 0.0 | 3.97 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.06 Other | | 0.1188 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 237 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312456 -2318.5588 -2318.5588 -4559.1523 2618.4866 -3032.5604 -13263.383 -2318.5588 0 312500 -2318.6271 -2318.6271 -7.1641194 -1156.9555 -264.90818 1400.3713 -2318.6271 0 312600 -2318.6301 -2318.6301 136.79533 225.44211 -108.75303 293.6969 -2318.6301 0 312700 -2318.6302 -2318.6302 -9.6876669 -18.999934 -9.2167433 -0.84632369 -2318.6302 0 312800 -2318.6302 -2318.6302 -14.511568 0.71168742 -9.5326887 -34.713701 -2318.6302 0 312900 -2318.6302 -2318.6302 -1.7144648 0.28712726 6.1601984 -11.59072 -2318.6302 0 313000 -2318.6302 -2318.6302 -0.040008119 -0.28317227 1.5065303 -1.3433824 -2318.6302 0 313100 -2318.6302 -2318.6302 0.0041442524 -0.055250235 0.046131332 0.02155166 -2318.6302 0 313200 -2318.6302 -2318.6302 9.2828101e-05 0.00016294976 5.4388222e-05 6.1146325e-05 -2318.6302 0 313300 -2318.6302 -2318.6302 -1.4497819e-07 -3.4290379e-07 -8.6387053e-08 -5.6437101e-09 -2318.6302 0 313304 -2318.6302 -2318.6302 -2.2744646e-07 -3.1690994e-07 -3.0838361e-07 -5.7045829e-08 -2318.6302 0 Loop time of 1.32623 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 = -2318.55884966 -2318.63021339 -2318.63021339 Force two-norm initial, final = 15.556 6.53461e-10 Force max component initial, final = 14.328 3.42182e-10 Final line search alpha, max atom move = 1 3.42182e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95644 | 0.95644 | 0.95644 | 0.0 | 72.12 Neigh | 0.2087 | 0.2087 | 0.2087 | 0.0 | 15.74 Comm | 0.052903 | 0.052903 | 0.052903 | 0.0 | 3.99 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.05 Other | | 0.1073 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 228 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313304 -2319.4601 -2319.4601 -3864.2147 2748.0164 -3081.914 -11258.746 -2319.4601 0 313400 -2319.5107 -2319.5107 -81.764 -89.473274 -132.21482 -23.603905 -2319.5107 0 313500 -2319.5112 -2319.5112 8.1357783 -9.23741 18.483434 15.161311 -2319.5112 0 313600 -2319.5112 -2319.5112 15.18546 13.806861 16.541648 15.20787 -2319.5112 0 313700 -2319.5112 -2319.5112 1.7267852 1.4434798 2.5563078 1.180568 -2319.5112 0 313708 -2319.5112 -2319.5112 0.076252943 0.19518957 0.1691595 -0.13559024 -2319.5112 0 Loop time of 0.746882 on 1 procs for 404 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.46009795 -2319.51117436 -2319.51117436 Force two-norm initial, final = 13.4411 0.000640681 Force max component initial, final = 12.1585 0.000210695 Final line search alpha, max atom move = 1 0.000210695 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45335 | 0.45335 | 0.45335 | 0.0 | 60.70 Neigh | 0.20882 | 0.20882 | 0.20882 | 0.0 | 27.96 Comm | 0.032871 | 0.032871 | 0.032871 | 0.0 | 4.40 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.04 Other | | 0.05142 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 230 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313708 -2320.0075 -2320.0075 -2215.4106 2901.6901 -2922.8 -6625.1219 -2320.0075 0 313800 -2320.0253 -2320.0253 49.629162 -114.67432 13.014519 250.54729 -2320.0253 0 313900 -2320.0257 -2320.0257 12.688524 54.855858 74.902236 -91.692522 -2320.0257 0 314000 -2320.0257 -2320.0257 -2.3310794 -3.9587582 -1.0009478 -2.0335323 -2320.0257 0 314100 -2320.0257 -2320.0257 1.1761749 -1.0454768 4.7266002 -0.15259886 -2320.0257 0 314200 -2320.0257 -2320.0257 -0.64802189 0.69599193 -1.6269972 -1.0130604 -2320.0257 0 314274 -2320.0257 -2320.0257 -0.52983921 -0.96843617 -0.20620513 -0.41487632 -2320.0257 0 Loop time of 0.957198 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.0074542 -2320.02567644 -2320.02567644 Force two-norm initial, final = 8.69619 0.00116534 Force max component initial, final = 7.15272 0.00104522 Final line search alpha, max atom move = 1 0.00104522 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63839 | 0.63839 | 0.63839 | 0.0 | 66.69 Neigh | 0.20745 | 0.20745 | 0.20745 | 0.0 | 21.67 Comm | 0.03973 | 0.03973 | 0.03973 | 0.0 | 4.15 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.05 Other | | 0.071 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 227 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314274 -2319.9926 -2319.9926 200.16566 2784.7366 -2457.2341 272.99446 -2319.9926 0 314300 -2319.9929 -2319.9929 -27.461514 -73.629793 -7.2877295 -1.4670198 -2319.9929 0 314400 -2319.9929 -2319.9929 0.57019636 0.34761581 0.85605902 0.50691426 -2319.9929 0 314500 -2319.9929 -2319.9929 0.13604201 -0.24229363 0.17231412 0.47810552 -2319.9929 0 314600 -2319.9929 -2319.9929 -0.0071364157 0.012260421 0.00061956646 -0.034289235 -2319.9929 0 314700 -2319.9929 -2319.9929 -0.01091658 -0.02187503 -0.010407783 -0.0004669271 -2319.9929 0 314736 -2319.9929 -2319.9929 -0.0034910676 -0.003949961 -0.0030399311 -0.0034833106 -2319.9929 0 Loop time of 0.648963 on 1 procs for 462 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 = -2319.99255998 -2319.99291489 -2319.99291489 Force two-norm initial, final = 4.02081 6.62727e-06 Force max component initial, final = 3.00607 4.26344e-06 Final line search alpha, max atom move = 1 4.26344e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52214 | 0.52214 | 0.52214 | 0.0 | 80.46 Neigh | 0.045599 | 0.045599 | 0.045599 | 0.0 | 7.03 Comm | 0.023674 | 0.023674 | 0.023674 | 0.0 | 3.65 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.06 Other | | 0.05705 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314736 -2319.3216 -2319.3216 3105.1137 2432.0291 -1765.37 8648.6819 -2319.3216 0 314800 -2319.3482 -2319.3482 -76.349427 -252.78838 104.92366 -81.183564 -2319.3482 0 314900 -2319.3489 -2319.3489 -12.076807 -113.56762 -28.297611 105.63481 -2319.3489 0 315000 -2319.3489 -2319.3489 -3.6068164 -2.8475314 -1.8289763 -6.1439414 -2319.3489 0 315100 -2319.3489 -2319.3489 -6.7785029 -3.3214157 -9.6705777 -7.3435152 -2319.3489 0 315200 -2319.3489 -2319.3489 -0.67445565 1.5315664 -1.6877407 -1.8671926 -2319.3489 0 315300 -2319.3489 -2319.3489 -0.077199591 -0.068825879 -0.02348383 -0.13928906 -2319.3489 0 315333 -2319.3489 -2319.3489 0.086450405 0.19829494 -0.040540684 0.10159696 -2319.3489 0 Loop time of 1.00898 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.32156832 -2319.34892711 -2319.34892711 Force two-norm initial, final = 10.2784 0.000274562 Force max component initial, final = 9.33619 0.000214092 Final line search alpha, max atom move = 1 0.000214092 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67223 | 0.67223 | 0.67223 | 0.0 | 66.62 Neigh | 0.21968 | 0.21968 | 0.21968 | 0.0 | 21.77 Comm | 0.041774 | 0.041774 | 0.041774 | 0.0 | 4.14 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.06 Other | | 0.07463 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 240 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315333 -2318.0984 -2318.0984 5702.1079 1667.908 -926.08537 16364.501 -2318.0984 0 315400 -2318.1888 -2318.1888 -606.94438 -1000.0525 -831.40887 10.628242 -2318.1888 0 315500 -2318.1912 -2318.1912 62.370439 120.05154 26.79256 40.267222 -2318.1912 0 315600 -2318.1915 -2318.1915 -4.2338595 -1.7218297 0.35415626 -11.333905 -2318.1915 0 315700 -2318.1915 -2318.1915 -1.1220838 5.3918537 4.2069782 -12.965083 -2318.1915 0 315800 -2318.1915 -2318.1915 -0.45700119 -1.6304751 -0.8360131 1.0954846 -2318.1915 0 315814 -2318.1915 -2318.1915 0.49764411 0.49625036 0.46510231 0.53157966 -2318.1915 0 Loop time of 0.913436 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.09842986 -2318.19151318 -2318.19151318 Force two-norm initial, final = 18.5723 0.0013002 Force max component initial, final = 17.6687 0.000573899 Final line search alpha, max atom move = 1 0.000573899 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54221 | 0.54221 | 0.54221 | 0.0 | 59.36 Neigh | 0.26962 | 0.26962 | 0.26962 | 0.0 | 29.52 Comm | 0.040266 | 0.040266 | 0.040266 | 0.0 | 4.41 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.04 Other | | 0.06084 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 295 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315814 -2316.5618 -2316.5618 7535.0547 852.84949 -229.84683 21982.162 -2316.5618 0 315900 -2316.7186 -2316.7186 117.30164 47.574984 163.28668 141.04325 -2316.7186 0 316000 -2316.7198 -2316.7198 5.8780175 -11.228611 -6.0741398 34.936804 -2316.7198 0 316100 -2316.7199 -2316.7199 -3.6398207 0.33880876 -8.097275 -3.160996 -2316.7199 0 316200 -2316.7199 -2316.7199 -0.14319489 0.010813418 -0.15166547 -0.28873262 -2316.7199 0 316300 -2316.7199 -2316.7199 0.42627132 0.48053977 0.19559022 0.60268396 -2316.7199 0 316400 -2316.7199 -2316.7199 0.014105684 0.037960748 0.045299207 -0.040942902 -2316.7199 0 316500 -2316.7199 -2316.7199 0.0016221474 -0.00045843706 0.005119632 0.00020524735 -2316.7199 0 316600 -2316.7199 -2316.7199 -1.9777577e-08 -1.2282607e-09 1.3521671e-07 -1.9332118e-07 -2316.7199 0 316604 -2316.7199 -2316.7199 -7.5540006e-07 1.1955418e-06 7.4147296e-07 -4.203215e-06 -2316.7199 0 Loop time of 1.25391 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.56182375 -2316.71987646 -2316.71987646 Force two-norm initial, final = 24.7843 4.94495e-09 Force max component initial, final = 23.7422 4.53937e-09 Final line search alpha, max atom move = 1 4.53937e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88911 | 0.88911 | 0.88911 | 0.0 | 70.91 Neigh | 0.21543 | 0.21543 | 0.21543 | 0.0 | 17.18 Comm | 0.049968 | 0.049968 | 0.049968 | 0.0 | 3.98 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.06 Other | | 0.09854 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 236 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316604 -2314.9469 -2314.9469 8179.4286 -80.432781 276.42165 24342.297 -2314.9469 0 316700 -2315.1331 -2315.1331 -12.519212 -145.42395 3.3355549 104.53076 -2315.1331 0 316800 -2315.1361 -2315.1361 -10.188053 84.491163 -64.49413 -50.561191 -2315.1361 0 316900 -2315.1361 -2315.1361 -0.22005951 26.470335 -26.587178 -0.54333566 -2315.1361 0 317000 -2315.1362 -2315.1362 0.15840585 -1.0293213 2.1861127 -0.68157389 -2315.1362 0 317100 -2315.1362 -2315.1362 -1.8659921 -9.480495 2.0031468 1.8793719 -2315.1362 0 317200 -2315.1362 -2315.1362 1.0650652 -0.40711202 2.6346369 0.96767079 -2315.1362 0 317300 -2315.1362 -2315.1362 -0.23891468 -0.34791746 0.085789348 -0.45461593 -2315.1362 0 317352 -2315.1362 -2315.1362 0.083310985 0.036216975 0.00033085582 0.21338513 -2315.1362 0 Loop time of 1.20222 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.94693794 -2315.13615213 -2315.13615213 Force two-norm initial, final = 27.427 0.000269139 Force max component initial, final = 26.3034 0.000230559 Final line search alpha, max atom move = 1 0.000230559 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8402 | 0.8402 | 0.8402 | 0.0 | 69.89 Neigh | 0.21813 | 0.21813 | 0.21813 | 0.0 | 18.14 Comm | 0.049011 | 0.049011 | 0.049011 | 0.0 | 4.08 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.05 Other | | 0.09413 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 237 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317352 -2313.3993 -2313.3993 8137.2671 -629.31932 520.21417 24520.906 -2313.3993 0 317400 -2313.5791 -2313.5791 -437.62974 -357.23778 -784.27358 -171.37785 -2313.5791 0 317500 -2313.5873 -2313.5873 -70.070101 -83.914923 13.777454 -140.07283 -2313.5873 0 317600 -2313.5873 -2313.5873 -32.146217 -37.703849 -70.524584 11.789782 -2313.5873 0 317700 -2313.5874 -2313.5874 -1.8268185 -3.9347013 -24.608594 23.06284 -2313.5874 0 317800 -2313.5874 -2313.5874 -4.0971405 -5.9442551 -1.0992742 -5.2478922 -2313.5874 0 317900 -2313.5874 -2313.5874 -0.12430718 -0.1834744 -0.069608176 -0.11983896 -2313.5874 0 318000 -2313.5874 -2313.5874 -0.021673712 0.004648682 -0.057320208 -0.012349609 -2313.5874 0 318100 -2313.5874 -2313.5874 0.14094022 0.19902948 0.12183567 0.10195552 -2313.5874 0 318200 -2313.5874 -2313.5874 -0.0022431339 -0.014022918 -0.00098252018 0.008276036 -2313.5874 0 318300 -2313.5874 -2313.5874 -2.9240395e-05 9.0426223e-05 -0.00016779921 -1.0348196e-05 -2313.5874 0 318363 -2313.5874 -2313.5874 -1.1827804e-06 -1.7511295e-08 -2.771225e-06 -7.5960493e-07 -2313.5874 0 Loop time of 1.53973 on 1 procs for 1011 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.39934527 -2313.58736481 -2313.58736481 Force two-norm initial, final = 27.6211 5.53005e-09 Force max component initial, final = 26.51 2.99742e-09 Final line search alpha, max atom move = 1 2.99742e-09 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1387 | 1.1387 | 1.1387 | 0.0 | 73.96 Neigh | 0.21135 | 0.21135 | 0.21135 | 0.0 | 13.73 Comm | 0.060565 | 0.060565 | 0.060565 | 0.0 | 3.93 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.06 Other | | 0.128 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 229 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318363 -2311.996 -2311.996 7544.9087 -1039.3488 615.72658 23058.348 -2311.996 0 318400 -2312.1521 -2312.1521 222.04701 311.70563 277.25864 77.176747 -2312.1521 0 318500 -2312.1605 -2312.1605 177.79905 -19.945428 96.357852 456.98471 -2312.1605 0 318600 -2312.1605 -2312.1605 -50.977333 -39.561772 -43.593385 -69.776841 -2312.1605 0 318700 -2312.1605 -2312.1605 1.7083719 1.6942872 2.6150774 0.8157509 -2312.1605 0 318800 -2312.1605 -2312.1605 -1.260969 -0.80570599 -2.7477705 -0.22943036 -2312.1605 0 318900 -2312.1605 -2312.1605 0.37929676 0.64314767 0.068492627 0.42624999 -2312.1605 0 319000 -2312.1605 -2312.1605 -0.0034914632 -0.0015595007 -0.0054087874 -0.0035061016 -2312.1605 0 319100 -2312.1605 -2312.1605 1.5435192e-06 1.1350715e-06 2.0990703e-06 1.3964157e-06 -2312.1605 0 319121 -2312.1605 -2312.1605 1.2643723e-05 1.3941913e-05 1.4747e-05 9.2422566e-06 -2312.1605 0 Loop time of 1.24114 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.99602518 -2312.16054307 -2312.16054307 Force two-norm initial, final = 25.9777 2.43318e-08 Force max component initial, final = 24.942 1.5959e-08 Final line search alpha, max atom move = 1 1.5959e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84748 | 0.84748 | 0.84748 | 0.0 | 68.28 Neigh | 0.24488 | 0.24488 | 0.24488 | 0.0 | 19.73 Comm | 0.051474 | 0.051474 | 0.051474 | 0.0 | 4.15 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.05 Other | | 0.09647 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59559 ave 59559 max 59559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59559 Ave neighs/atom = 513.44 Neighbor list builds = 269 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319121 -2310.7713 -2310.7713 6743.0372 -1212.3771 649.91812 20791.571 -2310.7713 0 319200 -2310.9009 -2310.9009 762.54459 614.6831 1214.7796 458.17108 -2310.9009 0 319300 -2310.9037 -2310.9037 -71.538091 45.65664 -168.38197 -91.888947 -2310.9037 0 319400 -2310.9037 -2310.9037 -20.032604 -90.292464 49.829379 -19.634727 -2310.9037 0 319500 -2310.9037 -2310.9037 -3.7599278 -10.237944 14.820684 -15.862523 -2310.9037 0 319600 -2310.9037 -2310.9037 1.9645672 4.4690343 -4.3251089 5.7497761 -2310.9037 0 319700 -2310.9037 -2310.9037 -1.0801283 -1.8298177 0.30027011 -1.7108372 -2310.9037 0 319800 -2310.9037 -2310.9037 -0.15405545 -0.43502995 -0.36951782 0.34238141 -2310.9037 0 319900 -2310.9037 -2310.9037 0.0069208426 -0.004342766 0.021386343 0.0037189509 -2310.9037 0 320000 -2310.9037 -2310.9037 0.017039156 0.004118485 0.026072608 0.020926374 -2310.9037 0 320100 -2310.9037 -2310.9037 0.00022104549 -0.0011208037 0.0010246405 0.00075929971 -2310.9037 0 320200 -2310.9037 -2310.9037 -4.3778568e-05 -0.00020834343 -4.0882109e-06 8.1095935e-05 -2310.9037 0 320300 -2310.9037 -2310.9037 4.9075613e-08 -1.202188e-06 6.0762577e-07 7.4178905e-07 -2310.9037 0 320312 -2310.9037 -2310.9037 1.2611856e-06 -2.095435e-07 9.3216816e-07 3.0609322e-06 -2310.9037 0 Loop time of 1.74379 on 1 procs for 1191 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.77131118 -2310.90372652 -2310.90372652 Force two-norm initial, final = 23.42 3.49211e-09 Force max component initial, final = 22.5016 3.31264e-09 Final line search alpha, max atom move = 1 3.31264e-09 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3317 | 1.3317 | 1.3317 | 0.0 | 76.37 Neigh | 0.19653 | 0.19653 | 0.19653 | 0.0 | 11.27 Comm | 0.066502 | 0.066502 | 0.066502 | 0.0 | 3.81 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.06 Other | | 0.1478 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 216 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320312 -2309.7353 -2309.7353 5617.4294 -1397.7642 509.38998 17740.663 -2309.7353 0 320400 -2309.8324 -2309.8324 81.492484 37.346311 -122.33211 329.46325 -2309.8324 0 320500 -2309.8333 -2309.8333 -6.4687029 -14.022381 -56.275698 50.89197 -2309.8333 0 320600 -2309.8333 -2309.8333 -1.1207903 -5.1285736 -11.589802 13.356005 -2309.8333 0 320700 -2309.8333 -2309.8333 -2.5366459 -0.29554062 -1.244877 -6.0695201 -2309.8333 0 320800 -2309.8333 -2309.8333 -0.054696746 -0.030073999 -1.6001354 1.4661191 -2309.8333 0 320900 -2309.8333 -2309.8333 0.28341982 0.0031517168 1.6402698 -0.79316205 -2309.8333 0 320983 -2309.8333 -2309.8333 -0.19324892 -0.19540484 0.023053938 -0.40739586 -2309.8333 0 Loop time of 1.12124 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.73533627 -2309.83331615 -2309.83331615 Force two-norm initial, final = 20.0115 0.00052607 Force max component initial, final = 19.2089 0.000441107 Final line search alpha, max atom move = 1 0.000441107 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74908 | 0.74908 | 0.74908 | 0.0 | 66.81 Neigh | 0.24044 | 0.24044 | 0.24044 | 0.0 | 21.44 Comm | 0.046695 | 0.046695 | 0.046695 | 0.0 | 4.16 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.05 Other | | 0.08432 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 264 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320983 -2308.8827 -2308.8827 4627.4481 -1272.3554 467.28562 14687.414 -2308.8827 0 321000 -2308.9418 -2308.9418 -873.41489 -671.26556 -1227.9562 -721.02288 -2308.9418 0 321100 -2308.9506 -2308.9506 -61.978139 -237.24939 148.04765 -96.732678 -2308.9506 0 321200 -2308.9508 -2308.9508 1.866759 37.366976 24.633431 -56.40013 -2308.9508 0 321300 -2308.9508 -2308.9508 -2.3634457 -6.8871421 1.2338101 -1.437005 -2308.9508 0 321400 -2308.9508 -2308.9508 -0.21903225 -0.33195318 0.16414484 -0.4892884 -2308.9508 0 321500 -2308.9508 -2308.9508 0.0010066607 0.056224751 0.0081515217 -0.06135629 -2308.9508 0 321600 -2308.9508 -2308.9508 0.0024803155 0.0077153672 0.0066235643 -0.006897985 -2308.9508 0 321700 -2308.9508 -2308.9508 4.223459e-05 -0.00026179448 -0.00016863418 0.00055713243 -2308.9508 0 321769 -2308.9508 -2308.9508 7.4903512e-06 -4.3664093e-05 0.0001869907 -0.00012085555 -2308.9508 0 Loop time of 1.21598 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.88274949 -2308.95076417 -2308.95076417 Force two-norm initial, final = 16.5763 2.90631e-07 Force max component initial, final = 15.9095 2.02612e-07 Final line search alpha, max atom move = 1 2.02612e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87603 | 0.87603 | 0.87603 | 0.0 | 72.04 Neigh | 0.19323 | 0.19323 | 0.19323 | 0.0 | 15.89 Comm | 0.048312 | 0.048312 | 0.048312 | 0.0 | 3.97 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.06 Other | | 0.09756 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 212 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321769 -2308.2093 -2308.2093 3704.4427 -1023.0517 422.02415 11714.356 -2308.2093 0 321800 -2308.2499 -2308.2499 -728.24985 466.05225 -1801.6269 -849.17488 -2308.2499 0 321900 -2308.2527 -2308.2527 22.829713 33.339789 31.871003 3.2783461 -2308.2527 0 322000 -2308.2528 -2308.2528 6.7288375 -22.412645 26.340168 16.25899 -2308.2528 0 322100 -2308.2528 -2308.2528 -1.1478762 0.49864573 -0.50927776 -3.4329965 -2308.2528 0 322200 -2308.2528 -2308.2528 -0.94258594 -0.83558882 -0.77071966 -1.2214493 -2308.2528 0 322300 -2308.2528 -2308.2528 -0.18639195 -0.11387683 -0.2728942 -0.17240483 -2308.2528 0 322400 -2308.2528 -2308.2528 0.0078293236 0.011894994 0.0029931314 0.0085998453 -2308.2528 0 322500 -2308.2528 -2308.2528 -0.0018442257 0.012223121 0.0058272368 -0.023583035 -2308.2528 0 322600 -2308.2528 -2308.2528 6.8081767e-07 -2.2588391e-06 4.0830995e-06 2.1819259e-07 -2308.2528 0 322615 -2308.2528 -2308.2528 1.9430611e-06 -7.3553605e-07 8.8233379e-06 -2.2586186e-06 -2308.2528 0 Loop time of 1.32564 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 = -2308.20930498 -2308.25279012 -2308.25279012 Force two-norm initial, final = 13.2158 9.94082e-09 Force max component initial, final = 12.6935 9.56326e-09 Final line search alpha, max atom move = 1 9.56326e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94842 | 0.94842 | 0.94842 | 0.0 | 71.54 Neigh | 0.21762 | 0.21762 | 0.21762 | 0.0 | 16.42 Comm | 0.052712 | 0.052712 | 0.052712 | 0.0 | 3.98 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.06 Other | | 0.1059 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 239 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322615 -2307.7093 -2307.7093 2708.711 -838.10537 281.42265 8682.8157 -2307.7093 0 322700 -2307.7332 -2307.7332 -255.1927 -315.33969 -210.75455 -239.48385 -2307.7332 0 322800 -2307.7336 -2307.7336 30.802523 23.96681 25.754759 42.686 -2307.7336 0 322900 -2307.7336 -2307.7336 -1.4222814 1.3607342 -4.0970994 -1.530479 -2307.7336 0 323000 -2307.7336 -2307.7336 -0.19166264 -0.18816127 -0.29055494 -0.096271709 -2307.7336 0 323100 -2307.7336 -2307.7336 -0.0031258912 0.0015450853 0.0020607355 -0.012983494 -2307.7336 0 323131 -2307.7336 -2307.7336 1.1905729e-05 -0.00011328325 0.00012448472 2.4515717e-05 -2307.7336 0 Loop time of 0.792187 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.70934764 -2307.73362879 -2307.73362879 Force two-norm initial, final = 9.80166 4.27073e-07 Force max component initial, final = 9.41123 1.34954e-07 Final line search alpha, max atom move = 1 1.34954e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5748 | 0.5748 | 0.5748 | 0.0 | 72.56 Neigh | 0.12147 | 0.12147 | 0.12147 | 0.0 | 15.33 Comm | 0.031376 | 0.031376 | 0.031376 | 0.0 | 3.96 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.06 Other | | 0.06401 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 134 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323131 -2307.3764 -2307.3764 1769.006 -634.39479 170.5718 5770.8408 -2307.3764 0 323200 -2307.387 -2307.387 -52.989291 -67.17552 1.0805287 -92.872881 -2307.387 0 323300 -2307.3873 -2307.3873 0.14455617 -17.654174 18.81268 -0.72483718 -2307.3873 0 323400 -2307.3873 -2307.3873 8.20067 1.1143662 13.298007 10.189637 -2307.3873 0 323500 -2307.3873 -2307.3873 1.0573902 1.0352269 0.85916441 1.2777794 -2307.3873 0 323600 -2307.3873 -2307.3873 0.058860121 -1.6446826 0.27970094 1.5415621 -2307.3873 0 323700 -2307.3873 -2307.3873 0.4620344 0.57505867 0.59510588 0.21593864 -2307.3873 0 323800 -2307.3873 -2307.3873 0.15569707 0.16165345 0.24166058 0.063777185 -2307.3873 0 323900 -2307.3873 -2307.3873 -0.00049812528 -0.0093537222 0.0056429663 0.00221638 -2307.3873 0 324000 -2307.3873 -2307.3873 3.1562248e-05 2.4572341e-05 6.8547828e-05 1.5665738e-06 -2307.3873 0 324035 -2307.3873 -2307.3873 -4.8418826e-05 -5.43758e-05 -4.5736659e-06 -8.6307011e-05 -2307.3873 0 Loop time of 1.28596 on 1 procs for 904 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.37639988 -2307.38726146 -2307.38726146 Force two-norm initial, final = 6.52039 1.10856e-07 Force max component initial, final = 6.25631 9.35675e-08 Final line search alpha, max atom move = 1 9.35675e-08 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0098 | 1.0098 | 1.0098 | 0.0 | 78.53 Neigh | 0.11307 | 0.11307 | 0.11307 | 0.0 | 8.79 Comm | 0.048724 | 0.048724 | 0.048724 | 0.0 | 3.79 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.06 Other | | 0.1134 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324035 -2307.2067 -2307.2067 1054.6004 -119.33026 213.88868 3069.2427 -2307.2067 0 324100 -2307.2097 -2307.2097 -204.41715 6.1527349 -327.03983 -292.36435 -2307.2097 0 324200 -2307.2097 -2307.2097 7.9336425 10.912989 35.609123 -22.721184 -2307.2097 0 324300 -2307.2097 -2307.2097 1.3088966 2.1315528 -0.41909596 2.2142329 -2307.2097 0 324400 -2307.2097 -2307.2097 0.17105419 0.41295001 0.19119178 -0.09097923 -2307.2097 0 324500 -2307.2097 -2307.2097 0.073296772 0.015402582 0.16854342 0.035944314 -2307.2097 0 324600 -2307.2097 -2307.2097 -0.0023816531 -0.0018108782 -0.0030438836 -0.0022901974 -2307.2097 0 324700 -2307.2097 -2307.2097 -2.0713224e-05 -5.3041046e-05 -1.6436877e-05 7.3382513e-06 -2307.2097 0 324800 -2307.2097 -2307.2097 -1.4381818e-05 -1.4569473e-05 -1.5015952e-05 -1.3560031e-05 -2307.2097 0 324818 -2307.2097 -2307.2097 2.1304236e-07 1.5668713e-07 2.5288012e-07 2.2955983e-07 -2307.2097 0 Loop time of 1.15855 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.20672979 -2307.20971195 -2307.20971195 Force two-norm initial, final = 3.44929 6.33903e-10 Force max component initial, final = 3.32792 2.74214e-10 Final line search alpha, max atom move = 1 2.74214e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87377 | 0.87377 | 0.87377 | 0.0 | 75.42 Neigh | 0.1406 | 0.1406 | 0.1406 | 0.0 | 12.14 Comm | 0.04517 | 0.04517 | 0.04517 | 0.0 | 3.90 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.06 Other | | 0.09818 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324818 -2307.1996 -2307.1996 3.4810583 -82.671186 -9.3741915 102.48855 -2307.1996 0 324900 -2307.1996 -2307.1996 -0.68400729 -0.77801836 -1.1274964 -0.14650709 -2307.1996 0 325000 -2307.1996 -2307.1996 -0.06385298 -0.067010463 -0.054218006 -0.07033047 -2307.1996 0 325100 -2307.1996 -2307.1996 -0.025648366 0.025846668 -0.098650245 -0.0041415205 -2307.1996 0 325200 -2307.1996 -2307.1996 -0.0043998513 -0.012094812 -0.0040614095 0.0029566678 -2307.1996 0 325300 -2307.1996 -2307.1996 -2.217672e-06 -3.1106088e-05 6.6900296e-05 -4.2447224e-05 -2307.1996 0 325359 -2307.1996 -2307.1996 -2.8401944e-06 -9.9204413e-07 -4.040529e-06 -3.4880101e-06 -2307.1996 0 Loop time of 0.69429 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.19961076 -2307.19961914 -2307.19961914 Force two-norm initial, final = 0.152014 7.05349e-09 Force max component initial, final = 0.111136 4.38144e-09 Final line search alpha, max atom move = 1 4.38144e-09 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58888 | 0.58888 | 0.58888 | 0.0 | 84.82 Neigh | 0.012565 | 0.012565 | 0.012565 | 0.0 | 1.81 Comm | 0.025062 | 0.025062 | 0.025062 | 0.0 | 3.61 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.07 Other | | 0.0672 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 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 : 325359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325359 -2307.3537 -2307.3537 -762.85323 273.03805 -82.693027 -2478.9047 -2307.3537 0 325400 -2307.3557 -2307.3557 -69.384922 25.0802 -107.31763 -125.91733 -2307.3557 0 325500 -2307.3558 -2307.3558 9.2153636 22.363815 37.886121 -32.603845 -2307.3558 0 325600 -2307.3558 -2307.3558 -10.951531 -11.336431 -9.5292404 -11.988922 -2307.3558 0 325700 -2307.3558 -2307.3558 -3.9625502 -3.3722446 -4.2738509 -4.2415551 -2307.3558 0 325800 -2307.3558 -2307.3558 -0.08459494 0.057730754 -0.070297979 -0.24121759 -2307.3558 0 325900 -2307.3558 -2307.3558 -0.0023399484 0.00090939002 -0.0025668475 -0.0053623877 -2307.3558 0 326000 -2307.3558 -2307.3558 -0.0010478839 -0.0015900002 -0.0024653887 0.00091173721 -2307.3558 0 326100 -2307.3558 -2307.3558 9.4089408e-07 -2.3681504e-05 1.3754577e-05 1.2749609e-05 -2307.3558 0 326174 -2307.3558 -2307.3558 -9.4585409e-08 -1.406197e-07 -1.1034452e-08 -1.3210207e-07 -2307.3558 0 Loop time of 1.18331 on 1 procs for 815 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.35371287 -2307.35583899 -2307.35583899 Force two-norm initial, final = 2.80188 3.53849e-10 Force max component initial, final = 2.68806 1.52473e-10 Final line search alpha, max atom move = 1 1.52473e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89878 | 0.89878 | 0.89878 | 0.0 | 75.95 Neigh | 0.13681 | 0.13681 | 0.13681 | 0.0 | 11.56 Comm | 0.045842 | 0.045842 | 0.045842 | 0.0 | 3.87 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.06 Other | | 0.101 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59487 ave 59487 max 59487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59487 Ave neighs/atom = 512.819 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326174 -2307.6709 -2307.6709 -1529.5949 603.12673 -109.88213 -5082.0294 -2307.6709 0 326200 -2307.679 -2307.679 82.540398 223.03621 28.82324 -4.2382536 -2307.679 0 326300 -2307.6799 -2307.6799 -23.027286 -9.6450178 -42.741769 -16.695071 -2307.6799 0 326400 -2307.68 -2307.68 -2.1979036 -5.5257349 -1.3358056 0.26782959 -2307.68 0 326500 -2307.68 -2307.68 -0.51821331 -2.2086122 0.20625954 0.44771274 -2307.68 0 326600 -2307.68 -2307.68 0.36354566 0.46780363 1.5275305 -0.90469718 -2307.68 0 326700 -2307.68 -2307.68 0.00054084558 0.002515214 0.0095856424 -0.01047832 -2307.68 0 326780 -2307.68 -2307.68 0.0015928204 -0.0011033339 0.0032915611 0.0025902341 -2307.68 0 Loop time of 0.937871 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 = -2307.67087743 -2307.67995969 -2307.67995969 Force two-norm initial, final = 5.74687 4.71392e-06 Force max component initial, final = 5.51046 3.56862e-06 Final line search alpha, max atom move = 1 3.56862e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66288 | 0.66288 | 0.66288 | 0.0 | 70.68 Neigh | 0.16064 | 0.16064 | 0.16064 | 0.0 | 17.13 Comm | 0.038261 | 0.038261 | 0.038261 | 0.0 | 4.08 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.05 Other | | 0.07549 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59511 ave 59511 max 59511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59511 Ave neighs/atom = 513.026 Neighbor list builds = 178 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 : 326780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326780 -2308.1548 -2308.1548 -2423.3565 655.74145 -255.2216 -7670.5895 -2308.1548 0 326800 -2308.1729 -2308.1729 -2216.8906 -775.13371 -2554.2018 -3321.3363 -2308.1729 0 326900 -2308.1757 -2308.1757 48.229935 139.32441 74.619101 -69.253706 -2308.1757 0 327000 -2308.1758 -2308.1758 16.195162 19.083336 8.228245 21.273906 -2308.1758 0 327100 -2308.1758 -2308.1758 -0.83901255 -6.1865262 6.7179885 -3.0484999 -2308.1758 0 327200 -2308.1758 -2308.1758 0.89488335 0.3336718 1.1002533 1.2507249 -2308.1758 0 327300 -2308.1758 -2308.1758 -0.0078002889 -0.017208445 0.0042246133 -0.010417035 -2308.1758 0 327400 -2308.1758 -2308.1758 0.00068675138 0.00012278545 0.00083779575 0.0010996729 -2308.1758 0 327463 -2308.1758 -2308.1758 6.6498339e-07 2.7777356e-06 -2.4880961e-06 1.7053106e-06 -2308.1758 0 Loop time of 1.01543 on 1 procs for 683 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.15481424 -2308.17584205 -2308.17584205 Force two-norm initial, final = 8.64854 9.32361e-09 Force max component initial, final = 8.31614 3.01084e-09 Final line search alpha, max atom move = 1 3.01084e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74804 | 0.74804 | 0.74804 | 0.0 | 73.67 Neigh | 0.14197 | 0.14197 | 0.14197 | 0.0 | 13.98 Comm | 0.040161 | 0.040161 | 0.040161 | 0.0 | 3.96 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.06 Other | | 0.08456 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327463 -2308.8114 -2308.8114 -3223.0342 864.35174 -367.82363 -10165.631 -2308.8114 0 327500 -2308.8463 -2308.8463 -299.21333 -709.68913 719.80477 -907.75564 -2308.8463 0 327600 -2308.8491 -2308.8491 10.42084 9.9403558 0.72892762 20.593237 -2308.8491 0 327700 -2308.8491 -2308.8491 -2.2122855 -3.7685778 -2.9168727 0.048593993 -2308.8491 0 327800 -2308.8491 -2308.8491 -1.4461899 -1.1005202 -1.7267374 -1.5113121 -2308.8491 0 327900 -2308.8491 -2308.8491 3.0754143 8.3447908 8.2201449 -7.3386927 -2308.8491 0 328000 -2308.8491 -2308.8491 0.17288731 0.12774235 0.27076099 0.12015857 -2308.8491 0 328100 -2308.8491 -2308.8491 -0.25120824 0.052590775 -0.54082051 -0.26539498 -2308.8491 0 328117 -2308.8491 -2308.8491 0.12635333 0.063954042 0.17959263 0.1355133 -2308.8491 0 Loop time of 1.04995 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.81141379 -2308.8491331 -2308.8491331 Force two-norm initial, final = 11.4641 0.00031423 Force max component initial, final = 11.0189 0.000194618 Final line search alpha, max atom move = 1 0.000194618 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.717 | 0.717 | 0.717 | 0.0 | 68.29 Neigh | 0.20721 | 0.20721 | 0.20721 | 0.0 | 19.74 Comm | 0.043619 | 0.043619 | 0.043619 | 0.0 | 4.15 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.05 Other | | 0.08145 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 231 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328117 -2309.6463 -2309.6463 -3994.5593 997.44564 -401.20628 -12579.917 -2309.6463 0 328200 -2309.7039 -2309.7039 9.8706156 -87.425584 123.94376 -6.9063296 -2309.7039 0 328300 -2309.7054 -2309.7054 -111.89783 -168.68109 -101.24721 -65.765188 -2309.7054 0 328400 -2309.7054 -2309.7054 -75.756903 -129.67976 -65.490698 -32.100252 -2309.7054 0 328500 -2309.7054 -2309.7054 -0.37823388 5.3682181 -5.7799594 -0.72296034 -2309.7054 0 328600 -2309.7054 -2309.7054 0.4177701 0.30211977 0.59020498 0.36098556 -2309.7054 0 328700 -2309.7054 -2309.7054 -0.010667501 -0.054764577 0.0090254675 0.013736605 -2309.7054 0 328800 -2309.7054 -2309.7054 -0.0068024473 -0.033956278 0.042619911 -0.029070974 -2309.7054 0 328900 -2309.7054 -2309.7054 -0.00074800536 0.011130763 0.0036814479 -0.017056227 -2309.7054 0 329000 -2309.7054 -2309.7054 -5.5718572e-05 7.1914327e-07 -0.00018961105 2.1736185e-05 -2309.7054 0 329100 -2309.7054 -2309.7054 -1.2228973e-06 -2.2964184e-07 -1.3322263e-06 -2.1068238e-06 -2309.7054 0 329200 -2309.7054 -2309.7054 -2.3313711e-07 -1.3246974e-06 1.968868e-06 -1.343582e-06 -2309.7054 0 329267 -2309.7054 -2309.7054 -7.4688266e-08 -9.2252836e-08 -3.3702819e-08 -9.8109143e-08 -2309.7054 0 Loop time of 1.65061 on 1 procs for 1150 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.64634733 -2309.70538105 -2309.70538105 Force two-norm initial, final = 14.1814 1.93119e-10 Force max component initial, final = 13.632 1.06315e-10 Final line search alpha, max atom move = 1 1.06315e-10 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2544 | 1.2544 | 1.2544 | 0.0 | 76.00 Neigh | 0.18861 | 0.18861 | 0.18861 | 0.0 | 11.43 Comm | 0.064201 | 0.064201 | 0.064201 | 0.0 | 3.89 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.06 Other | | 0.1422 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 210 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329267 -2310.6644 -2310.6644 -4798.1347 1024.3672 -517.26362 -14901.508 -2310.6644 0 329300 -2310.743 -2310.743 1170.5163 -26.976552 2483.3038 1055.2215 -2310.743 0 329400 -2310.7489 -2310.7489 -49.969549 -109.67339 41.559554 -81.794812 -2310.7489 0 329500 -2310.749 -2310.749 3.3991928 3.8841882 2.6115579 3.7018324 -2310.749 0 329600 -2310.749 -2310.749 -1.1134258 -1.8977075 -0.23196045 -1.2106095 -2310.749 0 329700 -2310.749 -2310.749 -0.59291505 -1.9524813 0.18034605 -0.0066099226 -2310.749 0 329775 -2310.749 -2310.749 0.0029666033 -0.071099132 0.057885883 0.022113059 -2310.749 0 Loop time of 0.819719 on 1 procs for 508 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 = -2310.66442993 -2310.74901424 -2310.74901424 Force two-norm initial, final = 16.7909 0.000104909 Force max component initial, final = 16.1423 7.69838e-05 Final line search alpha, max atom move = 1 7.69838e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55566 | 0.55566 | 0.55566 | 0.0 | 67.79 Neigh | 0.16476 | 0.16476 | 0.16476 | 0.0 | 20.10 Comm | 0.034654 | 0.034654 | 0.034654 | 0.0 | 4.23 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.05 Other | | 0.06415 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59533 Ave neighs/atom = 513.216 Neighbor list builds = 182 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 : 329775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329775 -2311.8671 -2311.8671 -5542.5089 975.988 -600.37413 -17003.141 -2311.8671 0 329800 -2311.9653 -2311.9653 -1940.7638 -2011.2195 -372.22168 -3438.8503 -2311.9653 0 329900 -2311.9794 -2311.9794 -503.91653 -791.94308 -645.69295 -74.113552 -2311.9794 0 330000 -2311.9797 -2311.9797 -7.6486002 -0.49562815 -16.987086 -5.463086 -2311.9797 0 330100 -2311.9797 -2311.9797 -14.537897 -8.8679368 -15.307987 -19.437766 -2311.9797 0 330200 -2311.9798 -2311.9798 8.4014825 13.200734 9.7353922 2.2683213 -2311.9798 0 330300 -2311.9798 -2311.9798 -0.44516369 -0.98717458 -0.065175725 -0.28314077 -2311.9798 0 330400 -2311.9798 -2311.9798 -0.009709398 0.94670756 -0.18894367 -0.78689208 -2311.9798 0 330500 -2311.9798 -2311.9798 0.32694351 0.13627608 0.29983367 0.54472079 -2311.9798 0 330600 -2311.9798 -2311.9798 -0.002292025 0.018477629 -0.011537868 -0.013815837 -2311.9798 0 330700 -2311.9798 -2311.9798 -2.798443e-06 -3.2092516e-05 7.6966511e-06 1.6000536e-05 -2311.9798 0 330765 -2311.9798 -2311.9798 5.9085996e-08 8.0384122e-08 2.6742958e-08 7.0130908e-08 -2311.9798 0 Loop time of 1.54033 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.86709141 -2311.97975216 -2311.97975216 Force two-norm initial, final = 19.1529 1.33265e-10 Force max component initial, final = 18.4114 8.69954e-11 Final line search alpha, max atom move = 1 8.69954e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0851 | 1.0851 | 1.0851 | 0.0 | 70.44 Neigh | 0.26606 | 0.26606 | 0.26606 | 0.0 | 17.27 Comm | 0.063453 | 0.063453 | 0.063453 | 0.0 | 4.12 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.06 Other | | 0.1247 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 294 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330765 -2313.2421 -2313.2421 -6262.2154 815.33641 -532.86041 -19069.122 -2313.2421 0 330800 -2313.3724 -2313.3724 1505.2011 353.38631 2095.6668 2066.5502 -2313.3724 0 330900 -2313.3827 -2313.3827 -921.25246 -1136.5002 -406.72863 -1220.5285 -2313.3827 0 331000 -2313.3833 -2313.3833 31.940685 23.5741 -74.8669 147.11486 -2313.3833 0 331100 -2313.3833 -2313.3833 -37.126712 -56.06615 -36.260393 -19.053595 -2313.3833 0 331200 -2313.3833 -2313.3833 19.606361 28.282055 12.375842 18.161185 -2313.3833 0 331300 -2313.3833 -2313.3833 -2.8572012 2.0606006 -13.821518 3.1893136 -2313.3833 0 331394 -2313.3833 -2313.3833 -0.047043624 -0.08450667 0.0073576012 -0.063981804 -2313.3833 0 Loop time of 1.07867 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 = -2313.24209926 -2313.38334994 -2313.38334994 Force two-norm initial, final = 21.444 0.000120456 Force max component initial, final = 20.6389 9.14083e-05 Final line search alpha, max atom move = 1 9.14083e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68428 | 0.68428 | 0.68428 | 0.0 | 63.44 Neigh | 0.26679 | 0.26679 | 0.26679 | 0.0 | 24.73 Comm | 0.047518 | 0.047518 | 0.047518 | 0.0 | 4.41 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.05 Other | | 0.07947 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 298 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331394 -2314.7565 -2314.7565 -6578.9185 554.17044 -434.76914 -19856.157 -2314.7565 0 331400 -2314.8645 -2314.8645 -1967.035 -1790.2696 -4106.2968 -4.5387454 -2314.8645 0 331500 -2314.9159 -2314.9159 115.68667 -301.79187 169.06701 479.78489 -2314.9159 0 331600 -2314.9171 -2314.9171 -9.9689669 -8.9190554 -3.7788014 -17.209044 -2314.9171 0 331700 -2314.9172 -2314.9172 -9.2949191 -29.140905 2.9077283 -1.6515812 -2314.9172 0 331800 -2314.9172 -2314.9172 1.8958282 5.0342588 3.7187234 -3.0654975 -2314.9172 0 331900 -2314.9172 -2314.9172 0.35509302 0.53199506 -0.3875803 0.92086432 -2314.9172 0 332000 -2314.9172 -2314.9172 0.51618249 0.7021684 2.0396523 -1.1932733 -2314.9172 0 332100 -2314.9172 -2314.9172 0.016434979 0.070997589 0.0060129769 -0.027705627 -2314.9172 0 332200 -2314.9172 -2314.9172 0.019121646 0.11160676 -0.016864765 -0.037377061 -2314.9172 0 332300 -2314.9172 -2314.9172 0.0054578786 -0.0051464393 0.0182356 0.0032844751 -2314.9172 0 332400 -2314.9172 -2314.9172 0.00081310381 0.00066201335 0.0004380303 0.0013392678 -2314.9172 0 332500 -2314.9172 -2314.9172 1.332989e-05 0.00014673046 -4.2790974e-05 -6.3949815e-05 -2314.9172 0 332512 -2314.9172 -2314.9172 1.1137673e-06 -2.8523862e-07 2.9417231e-06 6.8481756e-07 -2314.9172 0 Loop time of 1.67584 on 1 procs for 1118 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.75652 -2314.9171738 -2314.9171738 Force two-norm initial, final = 22.354 6.49218e-09 Force max component initial, final = 21.4797 3.18078e-09 Final line search alpha, max atom move = 1 3.18078e-09 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2217 | 1.2217 | 1.2217 | 0.0 | 72.90 Neigh | 0.24477 | 0.24477 | 0.24477 | 0.0 | 14.61 Comm | 0.067769 | 0.067769 | 0.067769 | 0.0 | 4.04 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.06 Other | | 0.1404 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 274 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332512 -2316.3338 -2316.3338 -6671.381 142.01767 -225.50793 -19930.653 -2316.3338 0 332600 -2316.4948 -2316.4948 -250.66928 -257.80997 -168.50378 -325.69408 -2316.4948 0 332700 -2316.499 -2316.499 -58.026517 10.956623 -103.71793 -81.318247 -2316.499 0 332800 -2316.4991 -2316.4991 28.784207 130.94551 -67.158965 22.566078 -2316.4991 0 332900 -2316.4991 -2316.4991 -29.299116 -30.895444 -24.865474 -32.136429 -2316.4991 0 333000 -2316.4991 -2316.4991 -0.41950377 0.11375209 -0.84019785 -0.53206554 -2316.4991 0 333100 -2316.4991 -2316.4991 0.23823813 0.20705833 0.12823215 0.37942392 -2316.4991 0 333200 -2316.4991 -2316.4991 -0.059184471 0.080988295 0.0066206453 -0.26516235 -2316.4991 0 333300 -2316.4991 -2316.4991 -0.06327825 -0.11867596 -0.075803906 0.0046451144 -2316.4991 0 333400 -2316.4991 -2316.4991 0.0034650169 0.0098209602 0.00056837503 5.7156095e-06 -2316.4991 0 333500 -2316.4991 -2316.4991 0.00078559822 0.00048742354 0.0018164247 5.2946371e-05 -2316.4991 0 333600 -2316.4991 -2316.4991 -4.6864482e-06 -6.056155e-06 -5.1695485e-06 -2.833641e-06 -2316.4991 0 333665 -2316.4991 -2316.4991 -4.8367916e-08 -4.3765464e-08 7.4185418e-10 -1.0208014e-07 -2316.4991 0 Loop time of 1.7288 on 1 procs for 1153 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.33375204 -2316.49908198 -2316.49908198 Force two-norm initial, final = 22.4416 1.90838e-10 Force max component initial, final = 21.549 1.10376e-10 Final line search alpha, max atom move = 1 1.10376e-10 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2548 | 1.2548 | 1.2548 | 0.0 | 72.58 Neigh | 0.26008 | 0.26008 | 0.26008 | 0.0 | 15.04 Comm | 0.069334 | 0.069334 | 0.069334 | 0.0 | 4.01 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.06 Other | | 0.1433 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 290 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333665 -2317.8482 -2317.8482 -6297.0527 -493.91979 89.124995 -18486.363 -2317.8482 0 333700 -2317.9798 -2317.9798 336.2173 1799.1531 -1257.4103 466.9092 -2317.9798 0 333800 -2317.9915 -2317.9915 16.436843 43.821979 39.024055 -33.535506 -2317.9915 0 333900 -2317.9916 -2317.9916 23.520742 11.441495 51.954671 7.1660609 -2317.9916 0 334000 -2317.9916 -2317.9916 11.047506 45.70691 -52.110821 39.54643 -2317.9916 0 334100 -2317.9916 -2317.9916 -4.0201082 -7.0065254 -2.6831057 -2.3706935 -2317.9916 0 334200 -2317.9916 -2317.9916 0.43395254 -0.52459161 1.3226328 0.50381646 -2317.9916 0 334300 -2317.9916 -2317.9916 0.35335172 0.48664963 0.29882573 0.27457981 -2317.9916 0 334370 -2317.9916 -2317.9916 0.0090819957 -0.0052789024 -0.011583507 0.044108396 -2317.9916 0 Loop time of 1.15041 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.84822556 -2317.99162929 -2317.99162929 Force two-norm initial, final = 20.833 0.000146086 Force max component initial, final = 19.977 4.76692e-05 Final line search alpha, max atom move = 1 4.76692e-05 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76833 | 0.76833 | 0.76833 | 0.0 | 66.79 Neigh | 0.24483 | 0.24483 | 0.24483 | 0.0 | 21.28 Comm | 0.04861 | 0.04861 | 0.04861 | 0.0 | 4.23 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.05 Other | | 0.08792 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 273 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334370 -2319.1065 -2319.1065 -5123.4192 -1292.875 761.18357 -14838.566 -2319.1065 0 334400 -2319.1915 -2319.1915 668.92282 -839.58067 490.05031 2356.2988 -2319.1915 0 334500 -2319.1989 -2319.1989 36.072406 84.544201 -39.055383 62.7284 -2319.1989 0 334600 -2319.199 -2319.199 -0.81298484 -4.7954309 -0.7147881 3.0712645 -2319.199 0 334700 -2319.199 -2319.199 19.191299 12.957148 31.386917 13.229832 -2319.199 0 334800 -2319.199 -2319.199 -0.91830795 -3.4072628 2.8922817 -2.2399427 -2319.199 0 334900 -2319.199 -2319.199 -0.039413049 -0.013672416 -0.030414473 -0.074152259 -2319.199 0 335000 -2319.199 -2319.199 -0.006008789 0.013084691 0.010920743 -0.042031801 -2319.199 0 335100 -2319.199 -2319.199 1.3657114e-05 -0.00014614508 -0.000494532 0.00068164842 -2319.199 0 335147 -2319.199 -2319.199 -1.1095372e-07 7.6726032e-06 -2.2571024e-06 -5.7483619e-06 -2319.199 0 Loop time of 1.20357 on 1 procs for 777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.10654232 -2319.19896682 -2319.19896682 Force two-norm initial, final = 16.8097 1.06823e-08 Force max component initial, final = 16.0276 8.28384e-09 Final line search alpha, max atom move = 1 8.28384e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84811 | 0.84811 | 0.84811 | 0.0 | 70.47 Neigh | 0.20875 | 0.20875 | 0.20875 | 0.0 | 17.34 Comm | 0.049184 | 0.049184 | 0.049184 | 0.0 | 4.09 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.05 Other | | 0.09672 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 232 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335147 -2319.8842 -2319.8842 -3128.4853 -2071.2969 1529.6224 -8843.7813 -2319.8842 0 335200 -2319.9155 -2319.9155 356.57822 690.46287 423.91197 -44.640179 -2319.9155 0 335300 -2319.9165 -2319.9165 -99.142602 -195.8037 -53.362035 -48.262076 -2319.9165 0 335400 -2319.9165 -2319.9165 -1.5480711 -3.1231458 0.8312203 -2.3522877 -2319.9165 0 335500 -2319.9165 -2319.9165 1.6614595 0.2244018 1.8118619 2.9481146 -2319.9165 0 335600 -2319.9165 -2319.9165 0.28164603 0.37902042 0.40922306 0.056694627 -2319.9165 0 335612 -2319.9165 -2319.9165 0.81181573 0.59334656 -0.037841162 1.8799418 -2319.9165 0 Loop time of 0.836906 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 = -2319.88422758 -2319.91654011 -2319.91654011 Force two-norm initial, final = 10.3618 0.00217172 Force max component initial, final = 9.54897 0.00202995 Final line search alpha, max atom move = 1 0.00202995 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50831 | 0.50831 | 0.50831 | 0.0 | 60.74 Neigh | 0.2323 | 0.2323 | 0.2323 | 0.0 | 27.76 Comm | 0.037195 | 0.037195 | 0.037195 | 0.0 | 4.44 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.04 Other | | 0.05864 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 258 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335612 -2320.0272 -2320.0272 -649.08917 -2872.735 2330.9697 -1405.5022 -2320.0272 0 335700 -2320.0282 -2320.0282 32.990808 -12.297891 46.179412 65.090903 -2320.0282 0 335800 -2320.0282 -2320.0282 2.8572319 2.6138357 -2.5647391 8.5225989 -2320.0282 0 335900 -2320.0282 -2320.0282 1.4807891 2.2339243 0.7500055 1.4584376 -2320.0282 0 336000 -2320.0282 -2320.0282 0.28703713 0.041206929 0.82799359 -0.0080891401 -2320.0282 0 336100 -2320.0282 -2320.0282 0.060522808 0.045424726 0.01923498 0.11690872 -2320.0282 0 336196 -2320.0282 -2320.0282 0.031451851 0.032751757 0.066069798 -0.0044660021 -2320.0282 0 Loop time of 0.866996 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.0271648 -2320.028188 -2320.028188 Force two-norm initial, final = 4.29465 8.85945e-05 Force max component initial, final = 3.10116 7.13127e-05 Final line search alpha, max atom move = 1 7.13127e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6385 | 0.6385 | 0.6385 | 0.0 | 73.64 Neigh | 0.11946 | 0.11946 | 0.11946 | 0.0 | 13.78 Comm | 0.034948 | 0.034948 | 0.034948 | 0.0 | 4.03 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.05 Other | | 0.07352 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336196 -2319.5626 -2319.5626 2056.1664 -3076.5923 3061.0635 6184.028 -2319.5626 0 336200 -2319.5664 -2319.5664 -5977.9124 -9597.8346 -7053.7877 -1282.115 -2319.5664 0 336300 -2319.5773 -2319.5773 133.78485 56.235731 334.19067 10.928141 -2319.5773 0 336400 -2319.5774 -2319.5774 1.3253285 -0.46512708 11.131072 -6.6899592 -2319.5774 0 336500 -2319.5774 -2319.5774 -9.0062787 -14.059952 -22.078701 9.1198168 -2319.5774 0 336600 -2319.5774 -2319.5774 0.54795254 2.5986659 -1.1177109 0.16290254 -2319.5774 0 336700 -2319.5774 -2319.5774 -0.60723043 -0.94123367 -0.81290363 -0.067553999 -2319.5774 0 336800 -2319.5774 -2319.5774 -0.11848035 0.6885138 -0.478923 -0.56503184 -2319.5774 0 336865 -2319.5774 -2319.5774 0.35403445 0.78681237 0.048223682 0.22706729 -2319.5774 0 Loop time of 1.03131 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 = -2319.56260526 -2319.57738677 -2319.57738677 Force two-norm initial, final = 8.40388 0.000958519 Force max component initial, final = 6.67549 0.000849596 Final line search alpha, max atom move = 1 0.000849596 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72853 | 0.72853 | 0.72853 | 0.0 | 70.64 Neigh | 0.17536 | 0.17536 | 0.17536 | 0.0 | 17.00 Comm | 0.042538 | 0.042538 | 0.042538 | 0.0 | 4.12 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.05 Other | | 0.08419 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 194 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336865 -2318.6841 -2318.6841 3955.6515 -3290.968 3441.1524 11716.77 -2318.6841 0 336900 -2318.7311 -2318.7311 -189.10149 -606.591 -37.590584 76.877106 -2318.7311 0 337000 -2318.7341 -2318.7341 -16.487856 -19.938375 -21.016677 -8.5085166 -2318.7341 0 337100 -2318.7342 -2318.7342 7.1205902 122.36154 -50.757702 -50.242065 -2318.7342 0 337200 -2318.7342 -2318.7342 -4.8862183 -10.097198 2.5787141 -7.1401714 -2318.7342 0 337300 -2318.7342 -2318.7342 2.1122818 5.4946194 -4.7723985 5.6146245 -2318.7342 0 337345 -2318.7342 -2318.7342 -0.21594123 -0.20118685 -0.1285048 -0.31813204 -2318.7342 0 Loop time of 0.804212 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.68410482 -2318.73420994 -2318.73420994 Force two-norm initial, final = 14.1883 0.00051577 Force max component initial, final = 12.6495 0.000343435 Final line search alpha, max atom move = 1 0.000343435 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5292 | 0.5292 | 0.5292 | 0.0 | 65.80 Neigh | 0.17924 | 0.17924 | 0.17924 | 0.0 | 22.29 Comm | 0.034379 | 0.034379 | 0.034379 | 0.0 | 4.27 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.05 Other | | 0.06088 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 198 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337345 -2317.8476 -2317.8476 4111.9573 871.56998 -225.82076 11690.123 -2317.8476 0 337400 -2317.894 -2317.894 -311.51358 -378.44082 -364.40038 -191.69954 -2317.894 0 337500 -2317.8959 -2317.8959 -30.999933 -38.517813 -15.718325 -38.763661 -2317.8959 0 337600 -2317.8959 -2317.8959 26.945634 16.525948 35.782767 28.528186 -2317.8959 0 337700 -2317.8959 -2317.8959 -0.53609629 -0.54644899 -0.48282787 -0.57901202 -2317.8959 0 337800 -2317.8959 -2317.8959 2.5978779 1.2659358 5.066442 1.461256 -2317.8959 0 337900 -2317.8959 -2317.8959 -0.018220151 -0.075923237 -0.072455201 0.093717985 -2317.8959 0 338000 -2317.8959 -2317.8959 0.00017099172 -0.0011163917 -0.0019142834 0.0035436503 -2317.8959 0 338100 -2317.8959 -2317.8959 9.6610378e-06 -0.00022192471 -0.00019553199 0.00044643981 -2317.8959 0 338200 -2317.8959 -2317.8959 -6.8678516e-08 -1.0264784e-06 1.1090836e-07 7.0953447e-07 -2317.8959 0 338254 -2317.8959 -2317.8959 5.7696734e-07 5.9928787e-07 3.7441239e-07 7.5720175e-07 -2317.8959 0 Loop time of 1.35098 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.84760322 -2317.89591813 -2317.89591813 Force two-norm initial, final = 13.2186 1.12315e-09 Force max component initial, final = 12.6239 8.17645e-10 Final line search alpha, max atom move = 1 8.17645e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99612 | 0.99612 | 0.99612 | 0.0 | 73.73 Neigh | 0.1859 | 0.1859 | 0.1859 | 0.0 | 13.76 Comm | 0.053911 | 0.053911 | 0.053911 | 0.0 | 3.99 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.06 Other | | 0.1141 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 206 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338254 -2316.6946 -2316.6946 5511.1082 -2680.636 2972.1473 16241.813 -2316.6946 0 338300 -2316.7799 -2316.7799 -130.91474 449.64484 -721.86459 -120.52447 -2316.7799 0 338400 -2316.7841 -2316.7841 -6.8198612 39.101133 167.66313 -227.22385 -2316.7841 0 338500 -2316.7842 -2316.7842 4.7546749 30.138908 -9.1516164 -6.7232675 -2316.7842 0 338600 -2316.7842 -2316.7842 0.57300448 0.51799786 1.8493649 -0.64834928 -2316.7842 0 338700 -2316.7842 -2316.7842 -1.0097681 -0.75156844 -2.4262133 0.14847744 -2316.7842 0 338748 -2316.7842 -2316.7842 0.2569132 1.0177944 -0.93603176 0.68897695 -2316.7842 0 Loop time of 0.891586 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 = -2316.69464381 -2316.78420772 -2316.78420772 Force two-norm initial, final = 18.8111 0.00175771 Force max component initial, final = 17.5436 0.00109992 Final line search alpha, max atom move = 1 0.00109992 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5672 | 0.5672 | 0.5672 | 0.0 | 63.62 Neigh | 0.22283 | 0.22283 | 0.22283 | 0.0 | 24.99 Comm | 0.038253 | 0.038253 | 0.038253 | 0.0 | 4.29 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.05 Other | | 0.06277 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 247 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338748 -2315.596 -2315.596 5547.4575 -2426.5416 2690.9443 16377.97 -2315.596 0 338800 -2315.6807 -2315.6807 503.24591 751.35506 17.561987 740.82066 -2315.6807 0 338900 -2315.685 -2315.685 16.951839 83.838303 -86.188354 53.205567 -2315.685 0 339000 -2315.6854 -2315.6854 -17.785169 -38.384046 -8.5689787 -6.4024832 -2315.6854 0 339100 -2315.6854 -2315.6854 -11.527497 -44.067118 3.8995266 5.5850997 -2315.6854 0 339200 -2315.6854 -2315.6854 -10.403175 -0.16974544 -13.662508 -17.377271 -2315.6854 0 339300 -2315.6854 -2315.6854 0.13610612 0.056537757 0.3573474 -0.005566803 -2315.6854 0 339400 -2315.6854 -2315.6854 -0.024537362 -0.057272858 -0.012775456 -0.0035637712 -2315.6854 0 339500 -2315.6854 -2315.6854 -0.00098037845 0.010559236 -0.012112534 -0.0013878375 -2315.6854 0 339600 -2315.6854 -2315.6854 2.7050546e-07 -6.4248042e-06 -5.6496018e-06 1.2885922e-05 -2315.6854 0 339692 -2315.6854 -2315.6854 -5.893751e-08 -2.8692897e-08 -3.2392571e-08 -1.1572706e-07 -2315.6854 0 Loop time of 1.43302 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 = -2315.59602667 -2315.68539034 -2315.68539034 Force two-norm initial, final = 18.8569 3.17257e-10 Force max component initial, final = 17.6968 1.2504e-10 Final line search alpha, max atom move = 1 1.2504e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0359 | 1.0359 | 1.0359 | 0.0 | 72.29 Neigh | 0.22138 | 0.22138 | 0.22138 | 0.0 | 15.45 Comm | 0.057442 | 0.057442 | 0.057442 | 0.0 | 4.01 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.06 Other | | 0.1173 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59708 ave 59708 max 59708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59708 Ave neighs/atom = 514.724 Neighbor list builds = 245 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339692 -2314.6159 -2314.6159 5004.4153 -2213.1623 2303.5543 14922.854 -2314.6159 0 339700 -2314.666 -2314.666 -2313.6127 -1092.4994 -4654.3139 -1194.0248 -2314.666 0 339800 -2314.6895 -2314.6895 55.057662 16.181593 313.40377 -164.41237 -2314.6895 0 339900 -2314.6897 -2314.6897 -23.847075 -38.086191 -19.025372 -14.429663 -2314.6897 0 340000 -2314.6898 -2314.6898 3.7386636 -5.7035535 10.721727 6.1978173 -2314.6898 0 340100 -2314.6898 -2314.6898 -1.3176166 -0.90006422 -0.17813235 -2.8746531 -2314.6898 0 340200 -2314.6898 -2314.6898 0.038010769 0.22060835 0.78949437 -0.89607041 -2314.6898 0 340300 -2314.6898 -2314.6898 0.019284698 -0.73029824 0.82212989 -0.033977557 -2314.6898 0 340329 -2314.6898 -2314.6898 -0.025991296 -0.073912353 -0.019636987 0.015575453 -2314.6898 0 Loop time of 1.03352 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.61592592 -2314.68975484 -2314.68975484 Force two-norm initial, final = 17.1564 9.19251e-05 Force max component initial, final = 16.1304 7.99264e-05 Final line search alpha, max atom move = 1 7.99264e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70097 | 0.70097 | 0.70097 | 0.0 | 67.82 Neigh | 0.20932 | 0.20932 | 0.20932 | 0.0 | 20.25 Comm | 0.042994 | 0.042994 | 0.042994 | 0.0 | 4.16 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.06 Other | | 0.07951 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 232 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340329 -2313.7909 -2313.7909 4317.136 -1714.3841 1907.3658 12758.426 -2313.7909 0 340400 -2313.8428 -2313.8428 -133.72082 -568.26446 -213.55571 380.65771 -2313.8428 0 340500 -2313.8448 -2313.8448 10.441836 -67.000924 107.01578 -8.6893513 -2313.8448 0 340600 -2313.8448 -2313.8448 -34.290172 -28.009269 -39.980573 -34.880673 -2313.8448 0 340700 -2313.8448 -2313.8448 14.221208 21.501118 7.9963284 13.166178 -2313.8448 0 340800 -2313.8448 -2313.8448 -0.23287136 0.36548201 0.05879887 -1.122895 -2313.8448 0 340900 -2313.8448 -2313.8448 -0.0058481048 -0.0063443184 -0.00346912 -0.007730876 -2313.8448 0 341000 -2313.8448 -2313.8448 -0.0021169118 -0.0055103101 0.0035944314 -0.0044348568 -2313.8448 0 341100 -2313.8448 -2313.8448 -2.4364082e-06 -5.3383321e-06 -3.4503304e-06 1.4794381e-06 -2313.8448 0 341125 -2313.8448 -2313.8448 1.7628853e-06 1.2243777e-06 2.1180369e-06 1.9462412e-06 -2313.8448 0 Loop time of 1.21519 on 1 procs for 796 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.79092959 -2313.84484704 -2313.84484704 Force two-norm initial, final = 14.626 4.14552e-09 Force max component initial, final = 13.7954 2.29077e-09 Final line search alpha, max atom move = 1 2.29077e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87235 | 0.87235 | 0.87235 | 0.0 | 71.79 Neigh | 0.19426 | 0.19426 | 0.19426 | 0.0 | 15.99 Comm | 0.048998 | 0.048998 | 0.048998 | 0.0 | 4.03 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.05 Other | | 0.09875 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 215 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341125 -2313.1408 -2313.1408 3372.7112 -1439.3358 1449.7205 10107.749 -2313.1408 0 341200 -2313.1741 -2313.1741 -273.36063 -416.83944 -720.08899 316.84656 -2313.1741 0 341300 -2313.1749 -2313.1749 127.80044 50.389441 258.31188 74.699992 -2313.1749 0 341400 -2313.175 -2313.175 0.29994417 0.039813645 1.1926742 -0.3326553 -2313.175 0 341500 -2313.175 -2313.175 0.3311652 -5.3899777 -0.21866111 6.6021344 -2313.175 0 341600 -2313.175 -2313.175 0.19086608 1.0754933 -0.84786764 0.34497261 -2313.175 0 341700 -2313.175 -2313.175 0.24185722 0.059579439 -0.044441589 0.71043382 -2313.175 0 341800 -2313.175 -2313.175 -0.020087647 -0.0088277868 -0.038447854 -0.012987301 -2313.175 0 341900 -2313.175 -2313.175 0.00075796426 0.0010878574 0.00056982855 0.00061620684 -2313.175 0 342000 -2313.175 -2313.175 -3.8325195e-05 -4.105328e-05 -3.6228828e-05 -3.7693477e-05 -2313.175 0 342100 -2313.175 -2313.175 -8.9512713e-07 -1.2179247e-06 -6.0423512e-07 -8.6322157e-07 -2313.175 0 342102 -2313.175 -2313.175 1.0741859e-06 1.7675897e-06 3.6779098e-07 1.0871772e-06 -2313.175 0 Loop time of 1.44993 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.14084707 -2313.17497317 -2313.17497317 Force two-norm initial, final = 11.5873 2.63523e-09 Force max component initial, final = 10.9325 1.91234e-09 Final line search alpha, max atom move = 1 1.91234e-09 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0731 | 1.0731 | 1.0731 | 0.0 | 74.01 Neigh | 0.19764 | 0.19764 | 0.19764 | 0.0 | 13.63 Comm | 0.057097 | 0.057097 | 0.057097 | 0.0 | 3.94 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.06 Other | | 0.121 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 217 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342102 -2312.6719 -2312.6719 2428.0251 -1105.5461 1046.0311 7343.5903 -2312.6719 0 342200 -2312.6899 -2312.6899 -30.744823 -23.734656 -50.250962 -18.248851 -2312.6899 0 342300 -2312.69 -2312.69 -0.65960939 -5.0212378 0.72846019 2.3139494 -2312.69 0 342400 -2312.69 -2312.69 -0.1151882 -8.9983413 11.588778 -2.936001 -2312.69 0 342500 -2312.69 -2312.69 -0.2000285 0.38857623 -0.52078416 -0.46787757 -2312.69 0 342600 -2312.69 -2312.69 -0.1504898 0.29924211 -0.049394627 -0.70131689 -2312.69 0 342700 -2312.69 -2312.69 -0.069058221 0.033278857 -0.07018706 -0.17026646 -2312.69 0 342800 -2312.69 -2312.69 -0.0068168002 -0.006467332 0.0025083456 -0.016491414 -2312.69 0 342900 -2312.69 -2312.69 -0.0032634263 -0.0012675381 -9.2592812e-05 -0.0084301479 -2312.69 0 343000 -2312.69 -2312.69 -3.1746915e-06 -2.520433e-06 -3.6127567e-06 -3.3908848e-06 -2312.69 0 343068 -2312.69 -2312.69 -7.8631555e-07 -2.4376891e-06 1.8491765e-06 -1.7704341e-06 -2312.69 0 Loop time of 1.41192 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.67192824 -2312.6900012 -2312.6900012 Force two-norm initial, final = 8.42058 3.84569e-09 Force max component initial, final = 7.94464 2.63774e-09 Final line search alpha, max atom move = 1 2.63774e-09 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0607 | 1.0607 | 1.0607 | 0.0 | 75.13 Neigh | 0.1749 | 0.1749 | 0.1749 | 0.0 | 12.39 Comm | 0.05532 | 0.05532 | 0.05532 | 0.0 | 3.92 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.06 Other | | 0.12 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59592 ave 59592 max 59592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59592 Ave neighs/atom = 513.724 Neighbor list builds = 193 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343068 -2312.3882 -2312.3882 1451.6589 -604.18075 586.82543 4372.332 -2312.3882 0 343100 -2312.3943 -2312.3943 -53.996723 337.38261 25.954303 -525.32708 -2312.3943 0 343200 -2312.3948 -2312.3948 -16.726284 72.096606 -90.747219 -31.528239 -2312.3948 0 343300 -2312.3948 -2312.3948 -24.828211 -37.333093 -26.705525 -10.446014 -2312.3948 0 343400 -2312.3948 -2312.3948 1.4031353 -0.57503318 3.2700115 1.5144277 -2312.3948 0 343500 -2312.3948 -2312.3948 0.50063851 0.14742381 0.78200639 0.57248533 -2312.3948 0 343570 -2312.3948 -2312.3948 0.0014361347 0.0014889021 0.0027755398 4.3962142e-05 -2312.3948 0 Loop time of 0.801643 on 1 procs for 502 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.38818309 -2312.39483987 -2312.39483987 Force two-norm initial, final = 5.00646 6.83001e-06 Force max component initial, final = 4.73103 3.00353e-06 Final line search alpha, max atom move = 1 3.00353e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55256 | 0.55256 | 0.55256 | 0.0 | 68.93 Neigh | 0.1515 | 0.1515 | 0.1515 | 0.0 | 18.90 Comm | 0.033418 | 0.033418 | 0.033418 | 0.0 | 4.17 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.05 Other | | 0.06364 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 Neighbor list builds = 167 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343570 -2312.2893 -2312.2893 468.98003 -277.06942 201.06627 1482.9432 -2312.2893 0 343600 -2312.2901 -2312.2901 18.579907 10.078281 33.260133 12.401307 -2312.2901 0 343700 -2312.2901 -2312.2901 -8.0280033 -4.7962398 -11.274605 -8.0131654 -2312.2901 0 343800 -2312.2902 -2312.2902 0.34942558 -0.56625925 0.063093208 1.5514428 -2312.2902 0 343900 -2312.2902 -2312.2902 -0.3262599 -0.34500584 0.1407555 -0.77452935 -2312.2902 0 344000 -2312.2902 -2312.2902 0.0046891921 0.0036063815 0.0052777411 0.0051834538 -2312.2902 0 344100 -2312.2902 -2312.2902 8.1214353e-05 -0.0002539103 0.00017180419 0.00032574918 -2312.2902 0 344200 -2312.2902 -2312.2902 3.1256912e-07 -5.1758245e-07 -9.0285227e-07 2.3581421e-06 -2312.2902 0 344300 -2312.2902 -2312.2902 -2.9584968e-07 -4.6319926e-07 1.1135055e-08 -4.3548483e-07 -2312.2902 0 344311 -2312.2902 -2312.2902 3.0051283e-08 3.5475049e-08 4.0872957e-08 1.3805845e-08 -2312.2902 0 Loop time of 1.11248 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.28931642 -2312.29015144 -2312.29015144 Force two-norm initial, final = 1.71544 1.47506e-10 Force max component initial, final = 1.60477 4.4949e-11 Final line search alpha, max atom move = 1 4.4949e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84009 | 0.84009 | 0.84009 | 0.0 | 75.51 Neigh | 0.13312 | 0.13312 | 0.13312 | 0.0 | 11.97 Comm | 0.043107 | 0.043107 | 0.043107 | 0.0 | 3.87 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.06 Other | | 0.09532 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 144 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344311 -2312.3751 -2312.3751 -406.05754 163.65151 -173.33542 -1208.4887 -2312.3751 0 344400 -2312.3756 -2312.3756 -21.394805 42.089874 -53.224745 -53.049545 -2312.3756 0 344500 -2312.3756 -2312.3756 -9.0493147 -18.946245 -4.9945072 -3.2071922 -2312.3756 0 344600 -2312.3756 -2312.3756 -1.6866036 -3.1621952 -1.6704821 -0.22713354 -2312.3756 0 344700 -2312.3756 -2312.3756 0.087839276 0.31047633 0.48693633 -0.53389484 -2312.3756 0 344800 -2312.3756 -2312.3756 0.055919752 0.064209899 -0.032119882 0.13566924 -2312.3756 0 Loop time of 0.767018 on 1 procs for 489 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.37506032 -2312.37558326 -2312.37558326 Force two-norm initial, final = 1.38334 0.000167374 Force max component initial, final = 1.30782 0.00014682 Final line search alpha, max atom move = 1 0.00014682 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54641 | 0.54641 | 0.54641 | 0.0 | 71.24 Neigh | 0.12779 | 0.12779 | 0.12779 | 0.0 | 16.66 Comm | 0.030915 | 0.030915 | 0.030915 | 0.0 | 4.03 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.05 Other | | 0.0614 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 140 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 : 344800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344800 -2312.6453 -2312.6453 -1271.7886 631.27417 -535.35025 -3911.2896 -2312.6453 0 344900 -2312.6508 -2312.6508 115.35423 127.43703 75.071404 143.55424 -2312.6508 0 345000 -2312.6509 -2312.6509 4.9580502 14.067991 -13.426878 14.233037 -2312.6509 0 345100 -2312.6509 -2312.6509 -3.3605224 -2.9192053 3.5992243 -10.761586 -2312.6509 0 345200 -2312.6509 -2312.6509 -0.3995261 0.36078509 -1.6064981 0.047134689 -2312.6509 0 345300 -2312.6509 -2312.6509 0.49637627 0.46751945 0.78760053 0.23400883 -2312.6509 0 345400 -2312.6509 -2312.6509 -0.24739818 -0.20622642 -0.74006043 0.20409231 -2312.6509 0 345411 -2312.6509 -2312.6509 0.57332759 1.0691387 0.13027143 0.52057261 -2312.6509 0 Loop time of 1.00139 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.64533999 -2312.65085233 -2312.65085233 Force two-norm initial, final = 4.48985 0.001395 Force max component initial, final = 4.23263 0.00115685 Final line search alpha, max atom move = 1 0.00115685 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68523 | 0.68523 | 0.68523 | 0.0 | 68.43 Neigh | 0.2009 | 0.2009 | 0.2009 | 0.0 | 20.06 Comm | 0.038263 | 0.038263 | 0.038263 | 0.0 | 3.82 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.05 Other | | 0.07633 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 176 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345411 -2313.0994 -2313.0994 -2154.5771 959.60384 -898.32983 -6525.0053 -2313.0994 0 345500 -2313.1148 -2313.1148 19.042753 14.657014 24.059388 18.411858 -2313.1148 0 345600 -2313.115 -2313.115 -26.529464 -33.316169 37.419428 -83.69165 -2313.115 0 345700 -2313.115 -2313.115 -6.7606632 -4.8993763 -4.6027904 -10.779823 -2313.115 0 345800 -2313.115 -2313.115 0.55501286 -0.89261262 5.0127731 -2.4551219 -2313.115 0 345900 -2313.115 -2313.115 0.38370057 -0.0039724848 0.42144512 0.73362907 -2313.115 0 346000 -2313.115 -2313.115 0.012947463 0.085299968 0.069078041 -0.11553562 -2313.115 0 346100 -2313.115 -2313.115 -0.018437949 0.053682362 -0.28887905 0.17988284 -2313.115 0 346200 -2313.115 -2313.115 0.14324103 0.0053497349 0.2254797 0.19889365 -2313.115 0 346300 -2313.115 -2313.115 0.0060875538 0.0088542503 0.0013841484 0.0080242629 -2313.115 0 346400 -2313.115 -2313.115 0.0017959491 0.0032985761 -0.00041180521 0.0025010765 -2313.115 0 346500 -2313.115 -2313.115 4.3247994e-06 -0.00024338615 0.00015633798 0.00010002257 -2313.115 0 346600 -2313.115 -2313.115 1.9299176e-08 1.6886062e-08 4.1548924e-08 -5.3745877e-10 -2313.115 0 346679 -2313.115 -2313.115 1.2896896e-07 9.7205241e-08 1.9615872e-07 9.3542915e-08 -2313.115 0 Loop time of 1.8442 on 1 procs for 1268 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.0994151 -2313.11500602 -2313.11500602 Force two-norm initial, final = 7.47533 2.61097e-10 Force max component initial, final = 7.0604 2.12223e-10 Final line search alpha, max atom move = 1 2.12223e-10 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4202 | 1.4202 | 1.4202 | 0.0 | 77.01 Neigh | 0.19578 | 0.19578 | 0.19578 | 0.0 | 10.62 Comm | 0.069649 | 0.069649 | 0.069649 | 0.0 | 3.78 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.06 Other | | 0.1572 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 214 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 : 346679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346679 -2313.7348 -2313.7348 -2973.1214 1210.7018 -1219.4485 -8910.6174 -2313.7348 0 346700 -2313.7609 -2313.7609 -1070.199 397.684 -2587.069 -1021.2121 -2313.7609 0 346800 -2313.7647 -2313.7647 -199.30491 -453.73643 -52.155435 -92.022855 -2313.7647 0 346900 -2313.7647 -2313.7647 -0.44526814 -12.296672 13.407316 -2.4464486 -2313.7647 0 347000 -2313.7647 -2313.7647 -40.569586 -74.309447 -35.049266 -12.350044 -2313.7647 0 347100 -2313.7647 -2313.7647 -0.25986941 -0.39932854 -2.9168458 2.5365661 -2313.7647 0 347200 -2313.7647 -2313.7647 -0.014052747 1.3428318 -0.34946393 -1.0355261 -2313.7647 0 347255 -2313.7647 -2313.7647 0.20319588 -0.038431942 0.39926662 0.24875297 -2313.7647 0 Loop time of 0.909529 on 1 procs for 576 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 = -2313.73478729 -2313.76474581 -2313.76474581 Force two-norm initial, final = 10.1989 0.000577555 Force max component initial, final = 9.64017 0.000431867 Final line search alpha, max atom move = 1 0.000431867 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64559 | 0.64559 | 0.64559 | 0.0 | 70.98 Neigh | 0.15527 | 0.15527 | 0.15527 | 0.0 | 17.07 Comm | 0.036452 | 0.036452 | 0.036452 | 0.0 | 4.01 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.05 Other | | 0.07164 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 170 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347255 -2314.5441 -2314.5441 -3682.3069 1556.3256 -1520.8132 -11082.433 -2314.5441 0 347300 -2314.5889 -2314.5889 227.65876 451.48862 1.8814344 229.60624 -2314.5889 0 347400 -2314.5914 -2314.5914 10.248645 65.228191 -12.927362 -21.554895 -2314.5914 0 347500 -2314.5914 -2314.5914 6.6376838 23.215965 12.5533 -15.856213 -2314.5914 0 347600 -2314.5915 -2314.5915 2.9337003 -0.14699363 4.7026124 4.2454822 -2314.5915 0 347700 -2314.5915 -2314.5915 0.80341794 0.20275875 1.6106879 0.59680713 -2314.5915 0 347800 -2314.5915 -2314.5915 -0.15138954 -0.99853286 0.72533121 -0.18096696 -2314.5915 0 347900 -2314.5915 -2314.5915 -0.02979202 0.031682738 -0.19877595 0.077717147 -2314.5915 0 348000 -2314.5915 -2314.5915 0.0047779525 -0.0037322134 -0.0058061382 0.023872209 -2314.5915 0 348100 -2314.5915 -2314.5915 3.809239e-05 -0.00023606198 0.00040531946 -5.4980308e-05 -2314.5915 0 348200 -2314.5915 -2314.5915 3.3995859e-05 2.8752901e-05 1.8846892e-05 5.4387785e-05 -2314.5915 0 348300 -2314.5915 -2314.5915 -4.3516274e-08 -8.617707e-07 -5.4676186e-07 1.2779837e-06 -2314.5915 0 348326 -2314.5915 -2314.5915 -1.9270433e-08 -9.2284285e-08 2.9127349e-09 3.1560253e-08 -2314.5915 0 Loop time of 1.58191 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 = -2314.54413078 -2314.5914522 -2314.5914522 Force two-norm initial, final = 12.6953 1.3516e-10 Force max component initial, final = 11.987 9.97835e-11 Final line search alpha, max atom move = 1 9.97835e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1989 | 1.1989 | 1.1989 | 0.0 | 75.79 Neigh | 0.18871 | 0.18871 | 0.18871 | 0.0 | 11.93 Comm | 0.060652 | 0.060652 | 0.060652 | 0.0 | 3.83 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.06 Other | | 0.1326 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 206 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348326 -2315.5075 -2315.5075 -4334.1726 1878.1803 -1942.4607 -12938.237 -2315.5075 0 348400 -2315.5719 -2315.5719 81.5042 104.80739 63.991148 75.714062 -2315.5719 0 348500 -2315.573 -2315.573 -5.4286042 -8.452423 -39.749934 31.916545 -2315.573 0 348600 -2315.573 -2315.573 -26.723778 -20.035823 27.340181 -87.475692 -2315.573 0 348700 -2315.573 -2315.573 0.023660138 -0.33916255 -0.055148151 0.46529111 -2315.573 0 348800 -2315.573 -2315.573 0.1239898 0.088716884 0.092299447 0.19095306 -2315.573 0 348900 -2315.573 -2315.573 0.041337109 -0.11453386 0.1157886 0.12275658 -2315.573 0 349000 -2315.573 -2315.573 0.0019423574 -0.0042052009 0.011426709 -0.0013944363 -2315.573 0 349014 -2315.573 -2315.573 0.0050306518 0.024226456 -0.00061373173 -0.0085207686 -2315.573 0 Loop time of 1.11122 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 = -2315.50749666 -2315.57296566 -2315.57296566 Force two-norm initial, final = 14.8535 3.95223e-05 Force max component initial, final = 13.9904 2.61859e-05 Final line search alpha, max atom move = 1 2.61859e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77288 | 0.77288 | 0.77288 | 0.0 | 69.55 Neigh | 0.20633 | 0.20633 | 0.20633 | 0.0 | 18.57 Comm | 0.044982 | 0.044982 | 0.044982 | 0.0 | 4.05 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.05 Other | | 0.08629 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 226 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349014 -2316.5851 -2316.5851 -4861.8717 2035.4236 -2288.1161 -14332.922 -2316.5851 0 349100 -2316.6639 -2316.6639 642.64191 441.6032 739.11463 747.20789 -2316.6639 0 349200 -2316.6651 -2316.6651 -50.075754 -44.189926 -55.535424 -50.501912 -2316.6651 0 349300 -2316.6651 -2316.6651 -3.0389435 -5.0890441 -13.246544 9.218757 -2316.6651 0 349400 -2316.6651 -2316.6651 0.11749331 -0.093862975 -0.032448208 0.47879112 -2316.6651 0 349500 -2316.6651 -2316.6651 0.26963372 0.77077848 0.17428459 -0.13616193 -2316.6651 0 349600 -2316.6651 -2316.6651 0.057480697 0.092855876 0.084028574 -0.0044423606 -2316.6651 0 349700 -2316.6651 -2316.6651 0.014504932 0.019906106 0.02440178 -0.0007930908 -2316.6651 0 349800 -2316.6651 -2316.6651 0.00016156264 6.3364855e-05 0.0004288811 -7.5580262e-06 -2316.6651 0 349900 -2316.6651 -2316.6651 -3.8190495e-06 -7.7692716e-06 -1.4257563e-06 -2.2621205e-06 -2316.6651 0 349944 -2316.6651 -2316.6651 2.6439626e-08 -5.8095025e-09 -1.8855165e-08 1.0398355e-07 -2316.6651 0 Loop time of 1.39076 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.58512789 -2316.66514524 -2316.66514524 Force two-norm initial, final = 16.4561 1.44555e-10 Force max component initial, final = 15.4934 1.12408e-10 Final line search alpha, max atom move = 1 1.12408e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0425 | 1.0425 | 1.0425 | 0.0 | 74.96 Neigh | 0.17621 | 0.17621 | 0.17621 | 0.0 | 12.67 Comm | 0.054186 | 0.054186 | 0.054186 | 0.0 | 3.90 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.06 Other | | 0.1169 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 192 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349944 -2317.7024 -2317.7024 -4816.2906 2280.573 -2514.9 -14214.545 -2317.7024 0 350000 -2317.782 -2317.782 63.952106 -309.79197 720.24912 -218.60083 -2317.782 0 350100 -2317.7842 -2317.7842 89.190403 -146.32146 324.22583 89.666838 -2317.7842 0 350200 -2317.7844 -2317.7844 -2.139497 -2.1085331 -2.4925791 -1.8173789 -2317.7844 0 350300 -2317.7844 -2317.7844 -1.3229537 -0.47709541 -2.3662559 -1.1255097 -2317.7844 0 350400 -2317.7844 -2317.7844 -2.7449906 -3.97306 -4.0658163 -0.19609564 -2317.7844 0 350500 -2317.7844 -2317.7844 0.23443373 -0.14570582 0.50662868 0.34237834 -2317.7844 0 350600 -2317.7844 -2317.7844 0.088041326 -0.099458487 0.31163165 0.051950812 -2317.7844 0 350700 -2317.7844 -2317.7844 -0.018838055 -0.016765616 -0.01648202 -0.023266529 -2317.7844 0 350800 -2317.7844 -2317.7844 -0.0006417321 -0.00066614993 -0.00087719644 -0.00038184993 -2317.7844 0 350900 -2317.7844 -2317.7844 -3.2258242e-07 -5.1733106e-07 -1.3230201e-07 -3.1811417e-07 -2317.7844 0 350972 -2317.7844 -2317.7844 -1.4281114e-07 -8.6250421e-07 3.7552034e-07 5.8550449e-08 -2317.7844 0 Loop time of 1.58379 on 1 procs for 1028 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.70236436 -2317.78436579 -2317.78436579 Force two-norm initial, final = 16.4281 1.02175e-09 Force max component initial, final = 15.3599 9.31544e-10 Final line search alpha, max atom move = 1 9.31544e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1855 | 1.1855 | 1.1855 | 0.0 | 74.85 Neigh | 0.19923 | 0.19923 | 0.19923 | 0.0 | 12.58 Comm | 0.062034 | 0.062034 | 0.062034 | 0.0 | 3.92 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.06 Other | | 0.1359 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 219 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350972 -2318.7261 -2318.7261 -4319.7643 2397.284 -2621.5417 -12735.035 -2318.7261 0 351000 -2318.7861 -2318.7861 347.09046 298.34987 362.42763 380.49388 -2318.7861 0 351100 -2318.793 -2318.793 -39.848045 37.729947 -168.78439 11.51031 -2318.793 0 351200 -2318.793 -2318.793 -9.4770635 3.9034063 -13.790784 -18.543813 -2318.793 0 351300 -2318.7931 -2318.7931 0.50245016 3.6170343 -8.5227482 6.4130645 -2318.7931 0 351400 -2318.7931 -2318.7931 0.91545268 3.0309274 3.557388 -3.8419574 -2318.7931 0 351495 -2318.7931 -2318.7931 0.34613582 0.45329956 0.31978333 0.26532457 -2318.7931 0 Loop time of 0.886639 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.72608181 -2318.79305543 -2318.79305543 Force two-norm initial, final = 14.8581 0.000670143 Force max component initial, final = 13.7564 0.000489422 Final line search alpha, max atom move = 1 0.000489422 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5898 | 0.5898 | 0.5898 | 0.0 | 66.52 Neigh | 0.19278 | 0.19278 | 0.19278 | 0.0 | 21.74 Comm | 0.037287 | 0.037287 | 0.037287 | 0.0 | 4.21 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.06 Other | | 0.06616 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 210 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351495 -2319.4699 -2319.4699 -3110.8384 2370.2309 -2579.1042 -9123.6419 -2319.4699 0 351500 -2319.4925 -2319.4925 -261.62361 3242.8697 -2205.9861 -1821.7544 -2319.4925 0 351600 -2319.5036 -2319.5036 -182.91605 -170.465 -280.57091 -97.712249 -2319.5036 0 351700 -2319.5039 -2319.5039 -20.43373 -53.451402 -11.897506 4.0477184 -2319.5039 0 351800 -2319.5039 -2319.5039 6.2515252 7.2794048 7.6758837 3.7992871 -2319.5039 0 351900 -2319.5039 -2319.5039 -2.0934737 -0.57963924 -0.43456952 -5.2662124 -2319.5039 0 352000 -2319.5039 -2319.5039 -1.1821045 -1.9449894 -2.5942835 0.99295942 -2319.5039 0 352100 -2319.5039 -2319.5039 0.020943728 0.024475596 0.022055778 0.016299808 -2319.5039 0 352200 -2319.5039 -2319.5039 -9.9865935e-06 -6.0835052e-05 1.5264516e-05 1.5610755e-05 -2319.5039 0 352300 -2319.5039 -2319.5039 -2.2133775e-07 -5.546031e-06 4.6017073e-07 4.421847e-06 -2319.5039 0 352394 -2319.5039 -2319.5039 -1.3224315e-07 -5.9532045e-08 -1.4204411e-07 -1.9515331e-07 -2319.5039 0 Loop time of 1.36755 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.46988285 -2319.50387578 -2319.50387578 Force two-norm initial, final = 10.9583 3.46388e-10 Force max component initial, final = 9.85235 2.10752e-10 Final line search alpha, max atom move = 1 2.10752e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 74.03 Neigh | 0.18934 | 0.18934 | 0.18934 | 0.0 | 13.85 Comm | 0.052927 | 0.052927 | 0.052927 | 0.0 | 3.87 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.06 Other | | 0.112 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 206 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352394 -2319.7166 -2319.7166 -959.72935 2240.3771 -2176.0817 -2943.4835 -2319.7166 0 352400 -2319.7191 -2319.7191 -999.93166 -1368.7302 -1528.5922 -102.47268 -2319.7191 0 352500 -2319.7203 -2319.7203 13.049399 -29.166413 31.073377 37.241234 -2319.7203 0 352600 -2319.7203 -2319.7203 -0.93274334 0.94102229 -0.16120493 -3.5780474 -2319.7203 0 352700 -2319.7203 -2319.7203 -1.6996704 -1.8315919 -3.6682879 0.40086863 -2319.7203 0 352800 -2319.7203 -2319.7203 0.13230828 0.091357129 0.013444358 0.29212335 -2319.7203 0 352900 -2319.7203 -2319.7203 -0.01989177 0.0096369436 -0.1021937 0.032881449 -2319.7203 0 353000 -2319.7203 -2319.7203 -0.0043120599 -0.01432999 -0.0098250691 0.011218879 -2319.7203 0 353068 -2319.7203 -2319.7203 -0.00051571643 -0.0004096913 -0.00086177072 -0.00027568728 -2319.7203 0 Loop time of 1.03105 on 1 procs for 674 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.71658398 -2319.72028195 -2319.72028195 Force two-norm initial, final = 4.73169 2.87594e-06 Force max component initial, final = 3.17791 9.30441e-07 Final line search alpha, max atom move = 1 9.30441e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76088 | 0.76088 | 0.76088 | 0.0 | 73.80 Neigh | 0.14555 | 0.14555 | 0.14555 | 0.0 | 14.12 Comm | 0.040141 | 0.040141 | 0.040141 | 0.0 | 3.89 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.06 Other | | 0.08373 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 160 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353068 -2319.3227 -2319.3227 1860.0295 1936.5311 -1500.9027 5144.46 -2319.3227 0 353100 -2319.3318 -2319.3318 -74.845629 -52.364504 -75.928509 -96.243873 -2319.3318 0 353200 -2319.3325 -2319.3325 -1.4614214 -13.654646 -1.6874909 10.957873 -2319.3325 0 353300 -2319.3325 -2319.3325 1.7904989 -3.4718638 0.87044126 7.9729192 -2319.3325 0 353400 -2319.3325 -2319.3325 -0.4833617 0.93327485 -1.2812368 -1.1021231 -2319.3325 0 353500 -2319.3325 -2319.3325 0.12699777 0.10958714 0.1829608 0.088445367 -2319.3325 0 353600 -2319.3325 -2319.3325 -0.0042282185 0.016928418 -0.015900576 -0.013712498 -2319.3325 0 353700 -2319.3325 -2319.3325 0.00027857538 0.00027758229 0.00035821768 0.00019992617 -2319.3325 0 353800 -2319.3325 -2319.3325 -1.7823506e-07 7.4581267e-07 -3.2378582e-07 -9.5673205e-07 -2319.3325 0 353862 -2319.3325 -2319.3325 -7.6611337e-09 -2.6141564e-08 -5.5616433e-08 5.8774597e-08 -2319.3325 0 Loop time of 1.17969 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.32271504 -2319.3325159 -2319.3325159 Force two-norm initial, final = 6.37201 1.25938e-10 Force max component initial, final = 5.55384 6.34501e-11 Final line search alpha, max atom move = 1 6.34501e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89513 | 0.89513 | 0.89513 | 0.0 | 75.88 Neigh | 0.14052 | 0.14052 | 0.14052 | 0.0 | 11.91 Comm | 0.044872 | 0.044872 | 0.044872 | 0.0 | 3.80 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.06 Other | | 0.09831 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 154 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 : 353862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353862 -2318.3266 -2318.3266 4599.1256 1286.9012 -655.42537 13165.901 -2318.3266 0 353900 -2318.3842 -2318.3842 -341.62943 5.4328508 -510.91104 -519.41011 -2318.3842 0 354000 -2318.3879 -2318.3879 -127.8743 -301.32354 29.472979 -111.77234 -2318.3879 0 354100 -2318.388 -2318.388 40.869742 -13.237977 54.707319 81.139885 -2318.388 0 354200 -2318.388 -2318.388 -0.95220781 -1.8547512 -1.0055327 0.0036605114 -2318.388 0 354300 -2318.388 -2318.388 -0.14099862 -0.19232165 -0.34212754 0.11145333 -2318.388 0 354400 -2318.388 -2318.388 -0.072850127 0.077919253 -0.074128774 -0.22234086 -2318.388 0 354500 -2318.388 -2318.388 -0.054217822 -0.14574814 0.0018808478 -0.01878617 -2318.388 0 354600 -2318.388 -2318.388 -0.28623203 -0.13360972 -0.71143072 -0.01365566 -2318.388 0 354682 -2318.388 -2318.388 -0.0099093596 -0.016442434 -0.018590152 0.0053045075 -2318.388 0 Loop time of 1.28181 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.326597 -2318.38802998 -2318.38802998 Force two-norm initial, final = 14.9314 2.76779e-05 Force max component initial, final = 14.2152 2.00777e-05 Final line search alpha, max atom move = 1 2.00777e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92469 | 0.92469 | 0.92469 | 0.0 | 72.14 Neigh | 0.20353 | 0.20353 | 0.20353 | 0.0 | 15.88 Comm | 0.050477 | 0.050477 | 0.050477 | 0.0 | 3.94 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.06 Other | | 0.1022 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 222 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354682 -2316.936 -2316.936 6737.347 603.41815 83.170767 19525.452 -2316.936 0 354700 -2317.0492 -2317.0492 -5072.7439 -7048.3299 -4797.2448 -3372.6571 -2317.0492 0 354800 -2317.0632 -2317.0632 -49.644412 -98.789943 -6.8003364 -43.342958 -2317.0632 0 354900 -2317.0632 -2317.0632 0.24603576 2.457939 -3.4475471 1.7277154 -2317.0632 0 355000 -2317.0632 -2317.0632 -0.35160419 0.84906906 -2.5327093 0.62882763 -2317.0632 0 355100 -2317.0632 -2317.0632 -0.083541091 -0.2234714 -0.012994393 -0.014157479 -2317.0632 0 355162 -2317.0632 -2317.0632 0.21249933 -0.074789386 0.20478113 0.50750625 -2317.0632 0 Loop time of 0.812814 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.93597283 -2317.06323742 -2317.06323742 Force two-norm initial, final = 22.0104 0.000599961 Force max component initial, final = 21.0875 0.000548065 Final line search alpha, max atom move = 1 0.000548065 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54253 | 0.54253 | 0.54253 | 0.0 | 66.75 Neigh | 0.17633 | 0.17633 | 0.17633 | 0.0 | 21.69 Comm | 0.033544 | 0.033544 | 0.033544 | 0.0 | 4.13 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.05 Other | | 0.05991 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 194 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355162 -2315.3992 -2315.3992 7596.4021 -370.91657 507.55465 22652.568 -2315.3992 0 355200 -2315.5572 -2315.5572 2071.5655 1957.8557 4828.0071 -571.16639 -2315.5572 0 355300 -2315.5663 -2315.5663 -41.619811 -91.362521 -1.8140735 -31.682839 -2315.5663 0 355400 -2315.5664 -2315.5664 -6.6500358 -10.254736 -7.4232074 -2.2721638 -2315.5664 0 355500 -2315.5664 -2315.5664 -15.322048 -7.5942871 -12.553201 -25.818657 -2315.5664 0 355600 -2315.5664 -2315.5664 -0.034589842 -0.40793683 0.038802701 0.2653646 -2315.5664 0 355700 -2315.5664 -2315.5664 0.077408911 -0.22382001 0.086017349 0.37002939 -2315.5664 0 355800 -2315.5664 -2315.5664 0.070139058 -0.18816566 0.35155736 0.047025467 -2315.5664 0 355900 -2315.5664 -2315.5664 -0.002139199 -0.0053011617 -0.016272695 0.015156259 -2315.5664 0 355973 -2315.5664 -2315.5664 0.00049951336 0.00023429806 -0.00056791168 0.0018321537 -2315.5664 0 Loop time of 1.30017 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.3991927 -2315.56643104 -2315.56643104 Force two-norm initial, final = 25.5404 2.12825e-06 Force max component initial, final = 24.475 1.9794e-06 Final line search alpha, max atom move = 1 1.9794e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91549 | 0.91549 | 0.91549 | 0.0 | 70.41 Neigh | 0.22856 | 0.22856 | 0.22856 | 0.0 | 17.58 Comm | 0.052498 | 0.052498 | 0.052498 | 0.0 | 4.04 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.05 Other | | 0.1028 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 247 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355973 -2313.8866 -2313.8866 7838.2156 -788.92927 751.83739 23551.739 -2313.8866 0 356000 -2314.0468 -2314.0468 -729.98836 -426.85576 -1015.4247 -747.68462 -2314.0468 0 356100 -2314.0612 -2314.0612 -575.14424 -782.59604 -219.43144 -723.40524 -2314.0612 0 356200 -2314.0617 -2314.0617 -15.608317 -4.1452398 -19.085927 -23.593785 -2314.0617 0 356300 -2314.0617 -2314.0617 -1.7892736 -5.5599515 1.2422348 -1.050104 -2314.0617 0 356400 -2314.0617 -2314.0617 -1.004676 -0.90237382 -1.44078 -0.6708741 -2314.0617 0 356500 -2314.0617 -2314.0617 -0.42352454 -0.85832907 0.090520293 -0.50276484 -2314.0617 0 356600 -2314.0617 -2314.0617 0.013509642 0.018898278 0.018939201 0.0026914483 -2314.0617 0 356615 -2314.0617 -2314.0617 -0.00012483876 -0.012412936 0.0065714245 0.0054669952 -2314.0617 0 Loop time of 1.06375 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.88662847 -2314.06171243 -2314.06171243 Force two-norm initial, final = 26.5467 1.76569e-05 Force max component initial, final = 25.4586 1.34263e-05 Final line search alpha, max atom move = 1 1.34263e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72375 | 0.72375 | 0.72375 | 0.0 | 68.04 Neigh | 0.21311 | 0.21311 | 0.21311 | 0.0 | 20.03 Comm | 0.044093 | 0.044093 | 0.044093 | 0.0 | 4.15 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.05 Other | | 0.08211 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 233 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356615 -2312.4943 -2312.4943 7398.0069 -1161.7577 828.25879 22527.52 -2312.4943 0 356700 -2312.6519 -2312.6519 -724.1523 -1126.9847 -268.11804 -777.35419 -2312.6519 0 356800 -2312.6525 -2312.6525 -27.105786 38.65472 6.4159066 -126.38798 -2312.6525 0 356900 -2312.6525 -2312.6525 0.42052771 14.941718 -7.2755549 -6.4045799 -2312.6525 0 357000 -2312.6525 -2312.6525 13.222742 4.7630635 22.94362 11.961542 -2312.6525 0 357100 -2312.6525 -2312.6525 -2.0682103 6.5461717 -4.1512439 -8.5995588 -2312.6525 0 357200 -2312.6525 -2312.6525 -0.44398177 -0.8570895 -0.83653965 0.36168384 -2312.6525 0 357300 -2312.6525 -2312.6525 0.24865511 0.074767426 0.16775201 0.50344588 -2312.6525 0 357400 -2312.6525 -2312.6525 0.36963328 0.39464525 0.67579929 0.038455298 -2312.6525 0 357500 -2312.6525 -2312.6525 0.12914283 0.12576249 0.081728311 0.17993769 -2312.6525 0 357569 -2312.6525 -2312.6525 -0.095561356 -0.057196575 -0.071542556 -0.15794494 -2312.6525 0 Loop time of 1.4825 on 1 procs for 954 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.49433566 -2312.65252471 -2312.65252471 Force two-norm initial, final = 25.399 0.000269574 Force max component initial, final = 24.3638 0.000170813 Final line search alpha, max atom move = 1 0.000170813 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0679 | 1.0679 | 1.0679 | 0.0 | 72.03 Neigh | 0.2341 | 0.2341 | 0.2341 | 0.0 | 15.79 Comm | 0.059436 | 0.059436 | 0.059436 | 0.0 | 4.01 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.05 Other | | 0.1201 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 258 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357569 -2311.2688 -2311.2688 6633.3268 -1357.3891 752.74143 20504.628 -2311.2688 0 357600 -2311.3908 -2311.3908 599.93709 -102.07228 412.20004 1489.6835 -2311.3908 0 357700 -2311.3984 -2311.3984 39.890624 -23.6257 -62.373733 205.6713 -2311.3984 0 357800 -2311.3986 -2311.3986 -12.117273 -53.13403 -14.938716 31.720926 -2311.3986 0 357900 -2311.3986 -2311.3986 10.259093 16.697502 8.9402706 5.1395072 -2311.3986 0 358000 -2311.3986 -2311.3986 -1.3126999 -3.5998217 -1.2398491 0.90157103 -2311.3986 0 358009 -2311.3986 -2311.3986 0.18020802 0.18388453 0.74837717 -0.39163764 -2311.3986 0 Loop time of 0.81029 on 1 procs for 440 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.26877741 -2311.39858418 -2311.39858418 Force two-norm initial, final = 23.1162 0.00103892 Force max component initial, final = 22.1871 0.000810118 Final line search alpha, max atom move = 1 0.000810118 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49742 | 0.49742 | 0.49742 | 0.0 | 61.39 Neigh | 0.22141 | 0.22141 | 0.22141 | 0.0 | 27.32 Comm | 0.035196 | 0.035196 | 0.035196 | 0.0 | 4.34 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.05 Other | | 0.05576 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59543 ave 59543 max 59543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59543 Ave neighs/atom = 513.302 Neighbor list builds = 243 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358009 -2310.2276 -2310.2276 5673.151 -1330.4696 684.77174 17665.151 -2310.2276 0 358100 -2310.3242 -2310.3242 -361.7898 -589.825 -288.7714 -206.77299 -2310.3242 0 358200 -2310.3249 -2310.3249 76.688729 94.727848 -157.2602 292.59854 -2310.3249 0 358300 -2310.325 -2310.325 14.638395 6.7997138 28.200319 8.9151526 -2310.325 0 358400 -2310.325 -2310.325 4.20905 10.947797 6.6014035 -4.9220504 -2310.325 0 358500 -2310.325 -2310.325 -0.11713281 -0.20367545 -0.056659977 -0.091062992 -2310.325 0 358600 -2310.325 -2310.325 -0.037490035 -0.060402277 -0.0044899058 -0.047577922 -2310.325 0 358700 -2310.325 -2310.325 -0.034232612 -0.016782178 -0.083765834 -0.0021498255 -2310.325 0 358800 -2310.325 -2310.325 5.8924913e-05 4.5167598e-05 8.2706393e-05 4.8900749e-05 -2310.325 0 358849 -2310.325 -2310.325 -3.2753637e-06 -4.6286352e-06 -1.9617141e-06 -3.2357418e-06 -2310.325 0 Loop time of 1.32774 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 = -2310.22757112 -2310.32497917 -2310.32497917 Force two-norm initial, final = 19.9281 6.51221e-09 Force max component initial, final = 19.1235 5.01308e-09 Final line search alpha, max atom move = 1 5.01308e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94035 | 0.94035 | 0.94035 | 0.0 | 70.82 Neigh | 0.2285 | 0.2285 | 0.2285 | 0.0 | 17.21 Comm | 0.053318 | 0.053318 | 0.053318 | 0.0 | 4.02 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.06 Other | | 0.1047 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 252 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358849 -2309.3689 -2309.3689 4650.5861 -1320.8079 633.06833 14639.498 -2309.3689 0 358900 -2309.4347 -2309.4347 -791.43821 -826.83232 -421.87764 -1125.6047 -2309.4347 0 359000 -2309.4367 -2309.4367 -14.029195 -5.2372012 -51.86616 15.015775 -2309.4367 0 359100 -2309.4367 -2309.4367 1.6068881 2.959033 1.4707758 0.39085532 -2309.4367 0 359200 -2309.4367 -2309.4367 -0.52860084 -0.5233313 -1.2196678 0.15719655 -2309.4367 0 359300 -2309.4367 -2309.4367 0.083426384 -0.20162432 -0.2627417 0.71464517 -2309.4367 0 359400 -2309.4367 -2309.4367 1.0253828 0.19745091 2.4748296 0.40386783 -2309.4367 0 359500 -2309.4367 -2309.4367 0.16043727 0.19183926 -0.050854143 0.3403267 -2309.4367 0 359514 -2309.4367 -2309.4367 0.12441624 -0.019174663 0.25814223 0.13428114 -2309.4367 0 Loop time of 1.09601 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.36885855 -2309.43672943 -2309.43672943 Force two-norm initial, final = 16.5362 0.000368368 Force max component initial, final = 15.8545 0.000279653 Final line search alpha, max atom move = 1 0.000279653 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74359 | 0.74359 | 0.74359 | 0.0 | 67.85 Neigh | 0.22308 | 0.22308 | 0.22308 | 0.0 | 20.35 Comm | 0.045037 | 0.045037 | 0.045037 | 0.0 | 4.11 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.05 Other | | 0.08361 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 243 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359514 -2308.6891 -2308.6891 3700.056 -1074.8923 480.6635 11694.397 -2308.6891 0 359600 -2308.7319 -2308.7319 120.59198 295.95528 -138.34786 204.16852 -2308.7319 0 359700 -2308.7326 -2308.7326 29.472994 32.431542 42.921357 13.066082 -2308.7326 0 359800 -2308.7326 -2308.7326 -2.6731001 0.2416831 -6.1358199 -2.1251634 -2308.7326 0 359900 -2308.7326 -2308.7326 -0.069319452 -1.8770222 2.1555035 -0.4864397 -2308.7326 0 360000 -2308.7326 -2308.7326 0.1030109 0.18742774 0.053254221 0.068350739 -2308.7326 0 360100 -2308.7326 -2308.7326 0.059815558 0.10418787 0.077481706 -0.0022228975 -2308.7326 0 360200 -2308.7326 -2308.7326 0.089681647 0.036639332 0.079663702 0.15274191 -2308.7326 0 360300 -2308.7326 -2308.7326 -0.0051826186 -0.0071286979 -0.012068061 0.0036489028 -2308.7326 0 360400 -2308.7326 -2308.7326 -4.2549146e-05 -7.9199584e-05 9.5851949e-05 -0.0001442998 -2308.7326 0 360500 -2308.7326 -2308.7326 1.499872e-07 5.5453183e-07 -2.7557015e-07 1.709999e-07 -2308.7326 0 360552 -2308.7326 -2308.7326 -1.6500136e-08 -1.5986139e-08 -1.3573016e-08 -1.9941254e-08 -2308.7326 0 Loop time of 1.51212 on 1 procs for 1038 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.6891404 -2308.73264039 -2308.73264039 Force two-norm initial, final = 13.2025 4.61722e-11 Force max component initial, final = 12.6694 2.16038e-11 Final line search alpha, max atom move = 1 2.16038e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1652 | 1.1652 | 1.1652 | 0.0 | 77.06 Neigh | 0.15997 | 0.15997 | 0.15997 | 0.0 | 10.58 Comm | 0.057151 | 0.057151 | 0.057151 | 0.0 | 3.78 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.06 Other | | 0.1287 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360552 -2308.1841 -2308.1841 2755.6939 -865.26651 430.70455 8701.6437 -2308.1841 0 360600 -2308.2074 -2308.2074 51.022163 72.041591 -75.214388 156.23929 -2308.2074 0 360700 -2308.2084 -2308.2084 12.659371 20.19733 19.647226 -1.8664434 -2308.2084 0 360800 -2308.2085 -2308.2085 -2.3877397 -1.4516776 -2.0248921 -3.6866493 -2308.2085 0 360900 -2308.2085 -2308.2085 0.046254192 -2.348633 3.3533353 -0.8659397 -2308.2085 0 361000 -2308.2085 -2308.2085 -0.51550984 -0.59506851 -0.29353726 -0.65792376 -2308.2085 0 361100 -2308.2085 -2308.2085 -0.005439393 -0.096749496 0.15127114 -0.070839822 -2308.2085 0 361200 -2308.2085 -2308.2085 0.10979633 0.26181519 -0.25576739 0.32334119 -2308.2085 0 361300 -2308.2085 -2308.2085 8.7481441e-05 -0.00057082874 0.0032739845 -0.0024407114 -2308.2085 0 361400 -2308.2085 -2308.2085 -5.8431111e-07 2.0151196e-06 1.6293897e-06 -5.3974426e-06 -2308.2085 0 361410 -2308.2085 -2308.2085 1.7829396e-06 3.4073377e-05 -2.3539394e-05 -5.185164e-06 -2308.2085 0 Loop time of 1.27885 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 = -2308.1840687 -2308.20847929 -2308.20847929 Force two-norm initial, final = 9.8318 4.71728e-08 Force max component initial, final = 9.42979 3.69333e-08 Final line search alpha, max atom move = 1 3.69333e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96042 | 0.96042 | 0.96042 | 0.0 | 75.10 Neigh | 0.16131 | 0.16131 | 0.16131 | 0.0 | 12.61 Comm | 0.049346 | 0.049346 | 0.049346 | 0.0 | 3.86 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.06 Other | | 0.1069 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 178 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361410 -2307.8485 -2307.8485 1775.3671 -652.60883 215.89158 5762.8185 -2307.8485 0 361500 -2307.8592 -2307.8592 18.481601 2.5749453 47.806399 5.0634572 -2307.8592 0 361600 -2307.8593 -2307.8593 -1.5611529 0.32450242 -1.690419 -3.3175422 -2307.8593 0 361700 -2307.8593 -2307.8593 -0.25034396 0.2076896 0.17805393 -1.1367754 -2307.8593 0 361800 -2307.8593 -2307.8593 -1.226725 -0.51956479 -1.9968475 -1.1637627 -2307.8593 0 361900 -2307.8593 -2307.8593 -0.10488932 -0.10645178 -0.080106082 -0.12811011 -2307.8593 0 362000 -2307.8593 -2307.8593 -0.00021965822 0.0019238071 -0.0010487397 -0.001534042 -2307.8593 0 362100 -2307.8593 -2307.8593 -3.3846479e-06 0.00016342641 -0.00024100607 6.7425723e-05 -2307.8593 0 362200 -2307.8593 -2307.8593 -8.8522351e-08 -4.9428687e-08 -1.243113e-08 -2.0370724e-07 -2307.8593 0 362300 -2307.8593 -2307.8593 2.7634671e-08 2.4989044e-07 2.2860094e-07 -3.9558737e-07 -2307.8593 0 362310 -2307.8593 -2307.8593 -4.7986263e-08 -1.1168573e-07 -6.6166761e-09 -2.5656381e-08 -2307.8593 0 Loop time of 1.3059 on 1 procs for 900 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 = -2307.84845416 -2307.85932214 -2307.85932214 Force two-norm initial, final = 6.51601 1.60807e-10 Force max component initial, final = 6.24639 1.21077e-10 Final line search alpha, max atom move = 1 1.21077e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.004 | 1.004 | 1.004 | 0.0 | 76.88 Neigh | 0.13758 | 0.13758 | 0.13758 | 0.0 | 10.54 Comm | 0.05022 | 0.05022 | 0.05022 | 0.0 | 3.85 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.06 Other | | 0.1131 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59434 ave 59434 max 59434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59434 Ave neighs/atom = 512.362 Neighbor list builds = 150 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362310 -2307.6783 -2307.6783 1001.8736 -175.12407 156.68265 3024.0621 -2307.6783 0 362400 -2307.6812 -2307.6812 -134.08812 -81.765181 -135.7863 -184.71286 -2307.6812 0 362500 -2307.6812 -2307.6812 -0.03498562 2.8984204 -0.6104435 -2.3929338 -2307.6812 0 362600 -2307.6812 -2307.6812 -0.57481753 -0.84652962 -0.54728372 -0.33063925 -2307.6812 0 362700 -2307.6812 -2307.6812 -1.0116161 0.70002139 -2.2964038 -1.438466 -2307.6812 0 362800 -2307.6812 -2307.6812 -0.27564642 -0.62618421 0.026552648 -0.22730769 -2307.6812 0 362853 -2307.6812 -2307.6812 0.019463004 0.0015852801 0.043824218 0.012979514 -2307.6812 0 Loop time of 0.833187 on 1 procs for 543 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 = -2307.67830585 -2307.68123072 -2307.68123072 Force two-norm initial, final = 3.39969 5.68131e-05 Force max component initial, final = 3.27829 4.75119e-05 Final line search alpha, max atom move = 1 4.75119e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60478 | 0.60478 | 0.60478 | 0.0 | 72.59 Neigh | 0.12623 | 0.12623 | 0.12623 | 0.0 | 15.15 Comm | 0.033497 | 0.033497 | 0.033497 | 0.0 | 4.02 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.05 Other | | 0.06814 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 138 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362853 -2307.6725 -2307.6725 13.210106 -33.916527 -6.6401007 80.186945 -2307.6725 0 362900 -2307.6725 -2307.6725 -1.0274632 -1.5497144 0.53680179 -2.069477 -2307.6725 0 363000 -2307.6725 -2307.6725 -0.059386524 0.1112542 0.12510392 -0.41451769 -2307.6725 0 363100 -2307.6725 -2307.6725 0.0067995429 0.0094394626 0.0083339592 0.002625207 -2307.6725 0 363200 -2307.6725 -2307.6725 -0.0022045251 -0.0028027383 -0.0020636584 -0.0017471786 -2307.6725 0 363300 -2307.6725 -2307.6725 1.9188389e-07 -1.2242004e-06 4.9160195e-07 1.3082501e-06 -2307.6725 0 363393 -2307.6725 -2307.6725 7.7500669e-09 -4.862518e-08 -6.4140576e-08 1.3601596e-07 -2307.6725 0 Loop time of 0.700375 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.67248423 -2307.67249039 -2307.67249039 Force two-norm initial, final = 0.104717 1.77762e-10 Force max component initial, final = 0.0869351 1.47462e-10 Final line search alpha, max atom move = 1 1.47462e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59088 | 0.59088 | 0.59088 | 0.0 | 84.37 Neigh | 0.016169 | 0.016169 | 0.016169 | 0.0 | 2.31 Comm | 0.025361 | 0.025361 | 0.025361 | 0.0 | 3.62 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.07 Other | | 0.0674 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59415 ave 59415 max 59415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59415 Ave neighs/atom = 512.198 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363393 -2307.8306 -2307.8306 -744.21408 327.34623 -67.136084 -2492.8524 -2307.8306 0 363400 -2307.8321 -2307.8321 46.441422 160.70499 -168.53815 147.15743 -2307.8321 0 363500 -2307.8328 -2307.8328 -19.339522 -35.918022 -54.419394 32.31885 -2307.8328 0 363600 -2307.8328 -2307.8328 -0.96122708 -3.1886274 3.7059916 -3.4010454 -2307.8328 0 363700 -2307.8328 -2307.8328 -0.42884849 0.11990579 -0.82355752 -0.58289374 -2307.8328 0 363800 -2307.8328 -2307.8328 1.1151572 0.62332056 1.9316098 0.79054128 -2307.8328 0 363834 -2307.8328 -2307.8328 -0.059497142 0.19993396 -0.37250123 -0.0059241536 -2307.8328 0 Loop time of 0.669251 on 1 procs for 441 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.83060828 -2307.83278347 -2307.83278347 Force two-norm initial, final = 2.82543 0.00047387 Force max component initial, final = 2.70264 0.000403826 Final line search alpha, max atom move = 1 0.000403826 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48479 | 0.48479 | 0.48479 | 0.0 | 72.44 Neigh | 0.10241 | 0.10241 | 0.10241 | 0.0 | 15.30 Comm | 0.026668 | 0.026668 | 0.026668 | 0.0 | 3.98 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.06 Other | | 0.05489 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59479 ave 59479 max 59479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59479 Ave neighs/atom = 512.75 Neighbor list builds = 114 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 : 363834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363834 -2308.154 -2308.154 -1587.0355 580.92383 -189.07007 -5152.9604 -2308.154 0 363900 -2308.163 -2308.163 5.7668915 65.682694 -30.0634 -18.318619 -2308.163 0 364000 -2308.1633 -2308.1633 20.143587 16.28158 29.390381 14.758799 -2308.1633 0 364100 -2308.1633 -2308.1633 -5.1661876 10.383661 -13.508564 -12.37366 -2308.1633 0 364200 -2308.1633 -2308.1633 0.53078539 0.62305011 0.32248675 0.6468193 -2308.1633 0 364300 -2308.1633 -2308.1633 0.49451618 0.7190031 0.32944709 0.43509836 -2308.1633 0 364400 -2308.1633 -2308.1633 0.00013677597 0.00012099507 7.8616646e-05 0.0002107162 -2308.1633 0 364500 -2308.1633 -2308.1633 -7.3340318e-06 -8.567155e-06 -2.0412353e-06 -1.1393705e-05 -2308.1633 0 364600 -2308.1633 -2308.1633 1.588934e-06 3.4607252e-06 5.0861865e-07 7.9745817e-07 -2308.1633 0 364627 -2308.1633 -2308.1633 1.2760517e-07 4.9777362e-07 5.0783925e-07 -6.2279736e-07 -2308.1633 0 Loop time of 1.16356 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.15399637 -2308.16331984 -2308.16331984 Force two-norm initial, final = 5.82508 1.03303e-09 Force max component initial, final = 5.58626 6.75168e-10 Final line search alpha, max atom move = 1 6.75168e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86915 | 0.86915 | 0.86915 | 0.0 | 74.70 Neigh | 0.14919 | 0.14919 | 0.14919 | 0.0 | 12.82 Comm | 0.045753 | 0.045753 | 0.045753 | 0.0 | 3.93 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.05 Other | | 0.09867 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 166 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364627 -2308.6463 -2308.6463 -2434.0355 729.25284 -313.472 -7717.8875 -2308.6463 0 364700 -2308.6672 -2308.6672 319.97629 441.09138 -89.592441 608.42993 -2308.6672 0 364800 -2308.6676 -2308.6676 -24.988693 11.425316 -70.81618 -15.575215 -2308.6676 0 364900 -2308.6676 -2308.6676 -0.24963783 5.2665897 -0.55361464 -5.4618885 -2308.6676 0 365000 -2308.6676 -2308.6676 1.0392907 -1.3733194 3.2015513 1.2896404 -2308.6676 0 365100 -2308.6676 -2308.6676 -1.3493233 -1.4338664 -0.13897087 -2.4751328 -2308.6676 0 365200 -2308.6676 -2308.6676 -0.38340096 -0.39334958 -0.039746379 -0.71710693 -2308.6676 0 365300 -2308.6676 -2308.6676 -0.37680576 -0.32892675 -0.44117854 -0.36031199 -2308.6676 0 365400 -2308.6676 -2308.6676 -0.014955785 -0.016498167 -0.016533209 -0.011835978 -2308.6676 0 365500 -2308.6676 -2308.6676 -0.00010814956 0.0001099773 -0.00056144391 0.00012701792 -2308.6676 0 365600 -2308.6676 -2308.6676 -4.1497386e-06 -2.5612142e-06 -4.5907016e-06 -5.2972999e-06 -2308.6676 0 365700 -2308.6676 -2308.6676 9.3455869e-08 2.7051729e-07 4.5923059e-07 -4.4938028e-07 -2308.6676 0 365744 -2308.6676 -2308.6676 -5.915714e-07 -1.7515909e-06 -5.0857385e-07 4.854505e-07 -2308.6676 0 Loop time of 1.63758 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.64628111 -2308.66763191 -2308.66763191 Force two-norm initial, final = 8.71167 2.08313e-09 Force max component initial, final = 8.36574 1.89819e-09 Final line search alpha, max atom move = 1 1.89819e-09 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2191 | 1.2191 | 1.2191 | 0.0 | 74.45 Neigh | 0.21456 | 0.21456 | 0.21456 | 0.0 | 13.10 Comm | 0.064434 | 0.064434 | 0.064434 | 0.0 | 3.93 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.06 Other | | 0.1383 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59479 ave 59479 max 59479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59479 Ave neighs/atom = 512.75 Neighbor list builds = 238 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365744 -2309.3125 -2309.3125 -3252.4433 871.35849 -418.61706 -10210.071 -2309.3125 0 365800 -2309.349 -2309.349 -697.92887 -1275.2942 -298.58958 -519.90281 -2309.349 0 365900 -2309.3506 -2309.3506 -37.543255 15.089726 -102.43296 -25.286533 -2309.3506 0 366000 -2309.3506 -2309.3506 -25.510236 -20.55172 -61.437251 5.4582612 -2309.3506 0 366100 -2309.3506 -2309.3506 0.40241319 -1.8301574 7.014453 -3.977056 -2309.3506 0 366200 -2309.3506 -2309.3506 0.50923259 0.025275633 2.1663049 -0.6638828 -2309.3506 0 366300 -2309.3506 -2309.3506 -0.69481778 0.70446807 -1.5784151 -1.2105063 -2309.3506 0 366387 -2309.3506 -2309.3506 0.031493055 -0.0080542455 0.17771472 -0.075181311 -2309.3506 0 Loop time of 1.05536 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 = -2309.31246863 -2309.35063114 -2309.35063114 Force two-norm initial, final = 11.518 0.000211817 Force max component initial, final = 11.0648 0.000192544 Final line search alpha, max atom move = 1 0.000192544 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70651 | 0.70651 | 0.70651 | 0.0 | 66.95 Neigh | 0.22259 | 0.22259 | 0.22259 | 0.0 | 21.09 Comm | 0.044407 | 0.044407 | 0.044407 | 0.0 | 4.21 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.05 Other | | 0.0812 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59559 ave 59559 max 59559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59559 Ave neighs/atom = 513.44 Neighbor list builds = 246 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366387 -2310.1574 -2310.1574 -4037.4185 1039.4683 -546.22156 -12605.502 -2310.1574 0 366400 -2310.2048 -2310.2048 -637.61704 -614.43831 -538.69422 -759.7186 -2310.2048 0 366500 -2310.2165 -2310.2165 156.24947 261.96769 -256.45795 463.23866 -2310.2165 0 366600 -2310.2168 -2310.2168 -6.3577951 -3.0188008 3.9969296 -20.051514 -2310.2168 0 366700 -2310.2168 -2310.2168 -4.6188331 -0.29162282 -11.570144 -1.9947322 -2310.2168 0 366800 -2310.2168 -2310.2168 0.37986036 2.654169 0.26161549 -1.7762034 -2310.2168 0 366900 -2310.2168 -2310.2168 -0.2366396 -0.69104005 1.4534815 -1.4723603 -2310.2168 0 367000 -2310.2168 -2310.2168 -0.1436016 -0.41255972 -0.1394396 0.12119452 -2310.2168 0 367100 -2310.2168 -2310.2168 0.0098832555 -0.14865282 0.20909663 -0.030794049 -2310.2168 0 367200 -2310.2168 -2310.2168 -0.00076543202 -0.0019559635 -0.00014573011 -0.00019460246 -2310.2168 0 367300 -2310.2168 -2310.2168 2.6153901e-08 -1.9081526e-07 3.8504712e-08 2.3077225e-07 -2310.2168 0 367400 -2310.2168 -2310.2168 -2.6847918e-08 2.696689e-08 -6.1743049e-08 -4.5767594e-08 -2310.2168 0 367407 -2310.2168 -2310.2168 -6.6406395e-08 -6.5150274e-08 -4.515522e-08 -8.8913691e-08 -2310.2168 0 Loop time of 1.53445 on 1 procs for 1020 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.15736087 -2310.21681467 -2310.21681467 Force two-norm initial, final = 14.2213 1.38876e-10 Force max component initial, final = 13.657 9.6331e-11 Final line search alpha, max atom move = 1 9.6331e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1178 | 1.1178 | 1.1178 | 0.0 | 72.85 Neigh | 0.22635 | 0.22635 | 0.22635 | 0.0 | 14.75 Comm | 0.061385 | 0.061385 | 0.061385 | 0.0 | 4.00 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.1278 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 252 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367407 -2311.1838 -2311.1838 -4862.1904 1041.7095 -677.82203 -14950.459 -2311.1838 0 367500 -2311.2675 -2311.2675 -358.38109 -557.3665 -1362.273 844.49622 -2311.2675 0 367600 -2311.2686 -2311.2686 3.398191 -34.166748 56.097245 -11.735924 -2311.2686 0 367700 -2311.2687 -2311.2687 5.7446296 -0.35008498 16.355587 1.2283863 -2311.2687 0 367800 -2311.2687 -2311.2687 -1.5201875 -0.13605602 -9.2721587 4.8476522 -2311.2687 0 367900 -2311.2687 -2311.2687 -1.6686099 -2.632967 -2.4046614 0.031798593 -2311.2687 0 368000 -2311.2687 -2311.2687 0.27336988 0.37284028 -0.27106548 0.71833486 -2311.2687 0 368100 -2311.2687 -2311.2687 -0.015930675 0.0074690263 -0.080618632 0.025357581 -2311.2687 0 368200 -2311.2687 -2311.2687 4.3471648e-05 -0.00038476267 -0.0042752004 0.004790378 -2311.2687 0 368300 -2311.2687 -2311.2687 -3.4434502e-06 7.5867462e-06 1.2734228e-05 -3.0651325e-05 -2311.2687 0 368400 -2311.2687 -2311.2687 8.7768732e-07 1.2575645e-06 5.3519958e-07 8.4029793e-07 -2311.2687 0 368450 -2311.2687 -2311.2687 2.7024266e-08 7.3305633e-08 6.4568489e-09 1.3103152e-09 -2311.2687 0 Loop time of 1.61886 on 1 procs for 1043 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.1837924 -2311.26870413 -2311.26870413 Force two-norm initial, final = 16.8509 8.92742e-11 Force max component initial, final = 16.1921 7.93568e-11 Final line search alpha, max atom move = 1 7.93568e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1422 | 1.1422 | 1.1422 | 0.0 | 70.56 Neigh | 0.27717 | 0.27717 | 0.27717 | 0.0 | 17.12 Comm | 0.066955 | 0.066955 | 0.066955 | 0.0 | 4.14 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.06 Other | | 0.1314 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 Neighbor list builds = 307 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368450 -2312.3897 -2312.3897 -5456.5865 1147.6563 -646.49913 -16870.917 -2312.3897 0 368500 -2312.4968 -2312.4968 -940.33262 -514.79062 -596.36645 -1709.8408 -2312.4968 0 368600 -2312.5011 -2312.5011 71.432319 19.052975 -23.492724 218.73671 -2312.5011 0 368700 -2312.5014 -2312.5014 0.85788787 9.1390124 -0.17390838 -6.3914404 -2312.5014 0 368800 -2312.5014 -2312.5014 3.0942533 32.74233 -28.096652 4.6370821 -2312.5014 0 368900 -2312.5014 -2312.5014 1.5648283 3.4341924 1.6667172 -0.40642486 -2312.5014 0 369000 -2312.5014 -2312.5014 -1.0245092 -0.97027254 -0.18891055 -1.9143445 -2312.5014 0 369100 -2312.5014 -2312.5014 -1.2059226 -2.1559632 -2.1425213 0.68071671 -2312.5014 0 369200 -2312.5014 -2312.5014 0.46412943 0.46663565 0.4339923 0.49176034 -2312.5014 0 369300 -2312.5014 -2312.5014 -0.53986106 -0.183409 -0.71457644 -0.72159776 -2312.5014 0 369400 -2312.5014 -2312.5014 0.039347689 0.090138761 0.033291014 -0.005386707 -2312.5014 0 369500 -2312.5014 -2312.5014 -0.065405959 -0.10357599 -0.1585617 0.065919818 -2312.5014 0 369600 -2312.5014 -2312.5014 -0.00069421997 -0.0017327769 0.0015845893 -0.0019344723 -2312.5014 0 369700 -2312.5014 -2312.5014 -1.8442984e-06 -0.00011903487 -0.00021975085 0.00033325283 -2312.5014 0 369800 -2312.5014 -2312.5014 2.4344161e-06 1.6837645e-06 2.21452e-06 3.4049637e-06 -2312.5014 0 369886 -2312.5014 -2312.5014 -1.1552799e-07 -4.884505e-07 7.2633265e-07 -5.8446611e-07 -2312.5014 0 Loop time of 2.04102 on 1 procs for 1436 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.38970873 -2312.50136678 -2312.50136678 Force two-norm initial, final = 19.0213 1.89189e-09 Force max component initial, final = 18.2645 7.86013e-10 Final line search alpha, max atom move = 1 7.86013e-10 Iterations, force evaluations = 1436 2872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5708 | 1.5708 | 1.5708 | 0.0 | 76.96 Neigh | 0.20852 | 0.20852 | 0.20852 | 0.0 | 10.22 Comm | 0.079174 | 0.079174 | 0.079174 | 0.0 | 3.88 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.06 Other | | 0.181 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 230 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369886 -2313.7563 -2313.7563 -6087.1902 960.4719 -680.64349 -18541.399 -2313.7563 0 369900 -2313.8653 -2313.8653 536.72178 -149.80385 -1861.7466 3621.7158 -2313.8653 0 370000 -2313.8917 -2313.8917 -123.56867 -82.100596 -42.431316 -246.17409 -2313.8917 0 370100 -2313.8925 -2313.8925 -7.6609367 -10.047467 -23.732778 10.797435 -2313.8925 0 370200 -2313.8926 -2313.8926 10.713436 -0.62300346 21.052666 11.710645 -2313.8926 0 370300 -2313.8926 -2313.8926 -0.66584469 2.2872751 -8.5765379 4.2917288 -2313.8926 0 370400 -2313.8926 -2313.8926 0.25146085 -0.093389052 0.54501846 0.30275315 -2313.8926 0 370500 -2313.8926 -2313.8926 0.71084793 1.2027311 0.65533755 0.27447515 -2313.8926 0 370600 -2313.8926 -2313.8926 -0.090574832 -0.11391011 -0.096626415 -0.061187975 -2313.8926 0 370700 -2313.8926 -2313.8926 -0.0036573953 -0.033355603 -0.074421688 0.096805105 -2313.8926 0 370800 -2313.8926 -2313.8926 0.0037179853 0.0062212417 0.0046658354 0.00026687875 -2313.8926 0 370900 -2313.8926 -2313.8926 -0.00010481081 -8.7670638e-05 -0.00010714139 -0.00011962039 -2313.8926 0 370997 -2313.8926 -2313.8926 6.8389868e-06 1.2808228e-05 -2.2807249e-05 3.0515982e-05 -2313.8926 0 Loop time of 1.63077 on 1 procs for 1111 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.75632211 -2313.89257077 -2313.89257077 Force two-norm initial, final = 20.8858 4.35822e-08 Force max component initial, final = 20.0638 3.30229e-08 Final line search alpha, max atom move = 1 3.30229e-08 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2118 | 1.2118 | 1.2118 | 0.0 | 74.31 Neigh | 0.21264 | 0.21264 | 0.21264 | 0.0 | 13.04 Comm | 0.065476 | 0.065476 | 0.065476 | 0.0 | 4.02 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.06 Other | | 0.1397 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 237 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370997 -2315.2367 -2315.2367 -6404.302 677.49074 -616.30749 -19274.089 -2315.2367 0 371000 -2315.2577 -2315.2577 1599.5541 -11123.739 -5978.154 21900.556 -2315.2577 0 371100 -2315.3869 -2315.3869 -154.38497 -136.39309 -415.23446 88.472637 -2315.3869 0 371200 -2315.3882 -2315.3882 17.425611 54.392217 8.4262284 -10.541613 -2315.3882 0 371300 -2315.3882 -2315.3882 -1.9959978 -6.6446237 1.1630523 -0.50642211 -2315.3882 0 371400 -2315.3882 -2315.3882 -25.188622 -27.679572 -61.425311 13.539016 -2315.3882 0 371500 -2315.3882 -2315.3882 0.6956426 -0.011035025 1.4150173 0.68294555 -2315.3882 0 371600 -2315.3882 -2315.3882 0.20592969 -0.5884784 0.10654908 1.0997184 -2315.3882 0 371683 -2315.3882 -2315.3882 -0.0087538246 0.041095024 0.0027637335 -0.070120231 -2315.3882 0 Loop time of 1.16209 on 1 procs for 686 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.23668247 -2315.38824586 -2315.38824586 Force two-norm initial, final = 21.7128 8.97889e-05 Force max component initial, final = 20.8464 7.58445e-05 Final line search alpha, max atom move = 1 7.58445e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74806 | 0.74806 | 0.74806 | 0.0 | 64.37 Neigh | 0.2748 | 0.2748 | 0.2748 | 0.0 | 23.65 Comm | 0.051165 | 0.051165 | 0.051165 | 0.0 | 4.40 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.05 Other | | 0.08738 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 306 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371683 -2316.741 -2316.741 -6423.0793 199.49256 -477.76665 -18990.964 -2316.741 0 371700 -2316.8701 -2316.8701 -685.31219 -66.443683 345.70503 -2335.1979 -2316.8701 0 371800 -2316.8892 -2316.8892 34.261511 241.33295 -302.9543 164.40588 -2316.8892 0 371900 -2316.8897 -2316.8897 -12.316351 -29.919243 2.325431 -9.355242 -2316.8897 0 372000 -2316.8898 -2316.8898 42.10378 97.469229 31.614269 -2.7721577 -2316.8898 0 372100 -2316.8898 -2316.8898 3.2124139 7.1203021 1.2819366 1.235003 -2316.8898 0 372200 -2316.8898 -2316.8898 0.43995617 0.61675395 1.3573172 -0.65420267 -2316.8898 0 372300 -2316.8898 -2316.8898 0.029235328 0.0089434463 -0.0091258511 0.08788839 -2316.8898 0 372400 -2316.8898 -2316.8898 0.00033535024 -0.0045564696 -0.0038355853 0.0093981056 -2316.8898 0 372500 -2316.8898 -2316.8898 8.1546811e-07 -1.5524462e-05 -4.8652644e-06 2.2836131e-05 -2316.8898 0 372521 -2316.8898 -2316.8898 -2.2094699e-05 -1.9518139e-05 -2.6133886e-05 -2.0632072e-05 -2316.8898 0 Loop time of 1.29435 on 1 procs for 838 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.74104534 -2316.88978265 -2316.88978265 Force two-norm initial, final = 21.386 4.18802e-08 Force max component initial, final = 20.5298 2.82393e-08 Final line search alpha, max atom move = 1 2.82393e-08 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91539 | 0.91539 | 0.91539 | 0.0 | 70.72 Neigh | 0.22093 | 0.22093 | 0.22093 | 0.0 | 17.07 Comm | 0.052822 | 0.052822 | 0.052822 | 0.0 | 4.08 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.05 Other | | 0.1043 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 246 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372521 -2318.1216 -2318.1216 -5637.2407 -268.94841 39.772503 -16682.546 -2318.1216 0 372600 -2318.2382 -2318.2382 723.61667 550.81434 634.36391 985.67178 -2318.2382 0 372700 -2318.2394 -2318.2394 16.142294 13.95854 -0.22553722 34.693879 -2318.2394 0 372800 -2318.2394 -2318.2394 -22.448646 2.1743924 6.3887658 -75.909096 -2318.2394 0 372900 -2318.2394 -2318.2394 11.733041 17.677642 12.310512 5.2109697 -2318.2394 0 373000 -2318.2394 -2318.2394 -2.0459725 3.2688804 -13.047093 3.6402948 -2318.2394 0 373100 -2318.2394 -2318.2394 0.2050462 -1.2598767 1.0616431 0.81337227 -2318.2394 0 373200 -2318.2394 -2318.2394 0.083784312 0.34531418 0.1153311 -0.20929234 -2318.2394 0 373234 -2318.2394 -2318.2394 -0.008808835 -0.0011063006 -0.023580579 -0.0017396256 -2318.2394 0 Loop time of 1.15771 on 1 procs for 713 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.12159549 -2318.23941934 -2318.23941934 Force two-norm initial, final = 18.8083 3.54134e-05 Force max component initial, final = 18.0255 2.5469e-05 Final line search alpha, max atom move = 1 2.5469e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7792 | 0.7792 | 0.7792 | 0.0 | 67.31 Neigh | 0.24007 | 0.24007 | 0.24007 | 0.0 | 20.74 Comm | 0.048452 | 0.048452 | 0.048452 | 0.0 | 4.19 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.05 Other | | 0.08921 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 268 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373234 -2319.1707 -2319.1707 -4223.9169 -979.61742 605.31645 -12297.45 -2319.1707 0 373300 -2319.2321 -2319.2321 39.718426 -104.33279 115.79802 107.69004 -2319.2321 0 373400 -2319.2334 -2319.2334 104.96022 156.65319 36.205337 122.02214 -2319.2334 0 373500 -2319.2337 -2319.2337 1.3723362 1.7645501 1.0118571 1.3406013 -2319.2337 0 373600 -2319.2337 -2319.2337 0.69575579 13.540823 -8.6777755 -2.7757805 -2319.2337 0 373700 -2319.2337 -2319.2337 -0.78848223 -0.406996 -0.70171281 -1.2567379 -2319.2337 0 373800 -2319.2337 -2319.2337 -1.0576477 -1.6065397 -1.0441311 -0.5222724 -2319.2337 0 373874 -2319.2337 -2319.2337 0.17367024 -0.59841416 0.59602186 0.52340303 -2319.2337 0 Loop time of 0.993759 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.17069476 -2319.23370434 -2319.23370434 Force two-norm initial, final = 13.9278 0.00111022 Force max component initial, final = 13.2819 0.000646088 Final line search alpha, max atom move = 1 0.000646088 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.698 | 0.698 | 0.698 | 0.0 | 70.24 Neigh | 0.17472 | 0.17472 | 0.17472 | 0.0 | 17.58 Comm | 0.040655 | 0.040655 | 0.040655 | 0.0 | 4.09 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.06 Other | | 0.07969 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 194 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373874 -2319.6741 -2319.6741 -2054.005 -1741.0798 1306.3752 -5727.3105 -2319.6741 0 373900 -2319.6857 -2319.6857 106.249 166.01972 187.716 -34.988716 -2319.6857 0 374000 -2319.6872 -2319.6872 -34.981852 -61.574216 -16.949051 -26.422289 -2319.6872 0 374100 -2319.6872 -2319.6872 9.4438238 -4.8139441 46.433643 -13.288227 -2319.6872 0 374200 -2319.6872 -2319.6872 -2.4818421 -4.9197948 -1.2631184 -1.2626131 -2319.6872 0 374300 -2319.6872 -2319.6872 0.12157512 0.99591078 -0.80392701 0.17274158 -2319.6872 0 374400 -2319.6872 -2319.6872 0.066910721 0.18167378 -0.022376273 0.04143466 -2319.6872 0 374500 -2319.6872 -2319.6872 0.0057059227 -0.030243332 -0.011609135 0.058970236 -2319.6872 0 374600 -2319.6872 -2319.6872 -7.9423434e-05 -0.0023515451 0.0018928727 0.00022040213 -2319.6872 0 374700 -2319.6872 -2319.6872 1.884844e-07 1.1386901e-07 2.8445291e-07 1.6713128e-07 -2319.6872 0 374745 -2319.6872 -2319.6872 -5.926895e-08 -1.310483e-08 -5.9761538e-08 -1.0494048e-07 -2319.6872 0 Loop time of 1.27038 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.67407043 -2319.68720355 -2319.68720355 Force two-norm initial, final = 6.87367 1.54239e-10 Force max component initial, final = 6.18397 1.13311e-10 Final line search alpha, max atom move = 1 1.13311e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94647 | 0.94647 | 0.94647 | 0.0 | 74.50 Neigh | 0.16465 | 0.16465 | 0.16465 | 0.0 | 12.96 Comm | 0.050238 | 0.050238 | 0.050238 | 0.0 | 3.95 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.06 Other | | 0.1081 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 184 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374745 -2319.5326 -2319.5326 561.66279 -2441.4532 2087.0015 2039.4401 -2319.5326 0 374800 -2319.5345 -2319.5345 -16.368281 63.758427 18.807459 -131.67073 -2319.5345 0 374900 -2319.5346 -2319.5346 13.437406 6.7610856 16.046038 17.505095 -2319.5346 0 375000 -2319.5346 -2319.5346 -1.8419204 -3.0424853 -0.97047921 -1.5127968 -2319.5346 0 375100 -2319.5346 -2319.5346 1.2348287 1.6707297 1.4331732 0.60058327 -2319.5346 0 375200 -2319.5346 -2319.5346 0.029937505 0.040681627 0.020826013 0.028304876 -2319.5346 0 375300 -2319.5346 -2319.5346 5.9316279e-05 0.00036362225 -0.0001571689 -2.8504518e-05 -2319.5346 0 375400 -2319.5346 -2319.5346 6.4337957e-06 5.1961318e-06 7.5796235e-06 6.5256317e-06 -2319.5346 0 375472 -2319.5346 -2319.5346 -2.0599535e-07 -1.9492896e-07 -2.5578933e-07 -1.6726778e-07 -2319.5346 0 Loop time of 1.01714 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 = -2319.53261112 -2319.5345662 -2319.5345662 Force two-norm initial, final = 4.16518 4.89964e-10 Force max component initial, final = 2.63577 2.76131e-10 Final line search alpha, max atom move = 1 2.76131e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78895 | 0.78895 | 0.78895 | 0.0 | 77.57 Neigh | 0.096852 | 0.096852 | 0.096852 | 0.0 | 9.52 Comm | 0.039736 | 0.039736 | 0.039736 | 0.0 | 3.91 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.06 Other | | 0.09088 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375472 -2318.8387 -2318.8387 3131.2687 -2581.4465 2731.6612 9243.5912 -2318.8387 0 375500 -2318.8675 -2318.8675 779.21603 -512.71432 1267.8996 1582.4628 -2318.8675 0 375600 -2318.87 -2318.87 -13.900315 -18.071864 -21.98256 -1.6465195 -2318.87 0 375700 -2318.8701 -2318.8701 5.9021066 11.214687 0.50140351 5.9902289 -2318.8701 0 375800 -2318.8701 -2318.8701 -7.3038458 -5.858463 4.4072061 -20.460281 -2318.8701 0 375900 -2318.8701 -2318.8701 0.39162672 3.2510919 0.0026252313 -2.078837 -2318.8701 0 376000 -2318.8701 -2318.8701 -0.15642511 -0.13480863 -0.20933931 -0.12512738 -2318.8701 0 376009 -2318.8701 -2318.8701 0.098562972 0.1503159 -0.17219201 0.31756502 -2318.8701 0 Loop time of 0.88849 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 = -2318.83868367 -2318.87012978 -2318.87012978 Force two-norm initial, final = 11.1884 0.000468692 Force max component initial, final = 9.97965 0.000342833 Final line search alpha, max atom move = 1 0.000342833 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58677 | 0.58677 | 0.58677 | 0.0 | 66.04 Neigh | 0.19467 | 0.19467 | 0.19467 | 0.0 | 21.91 Comm | 0.038188 | 0.038188 | 0.038188 | 0.0 | 4.30 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.05 Other | | 0.06828 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 214 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376009 -2317.8154 -2317.8154 4763.5171 -2867.7013 3008.5435 14149.709 -2317.8154 0 376100 -2317.8839 -2317.8839 -443.47522 -1186.5898 376.59237 -520.42819 -2317.8839 0 376200 -2317.885 -2317.885 49.956295 80.4469 7.5823127 61.839673 -2317.885 0 376300 -2317.885 -2317.885 -0.98762807 5.3621296 -3.2972981 -5.0277157 -2317.885 0 376400 -2317.885 -2317.885 -2.4978122 -0.35446223 -4.6541373 -2.4848371 -2317.885 0 376500 -2317.885 -2317.885 -0.94877272 -1.5501772 0.33324533 -1.6293863 -2317.885 0 376600 -2317.885 -2317.885 -2.0492757 -0.049599229 -3.1597273 -2.9385005 -2317.885 0 376700 -2317.885 -2317.885 -0.47692231 -0.29976788 -0.52756729 -0.60343177 -2317.885 0 376800 -2317.885 -2317.885 0.678199 -0.73019434 1.6660504 1.098741 -2317.885 0 376900 -2317.885 -2317.885 0.25110292 0.083565844 0.14295166 0.52679126 -2317.885 0 376923 -2317.885 -2317.885 0.038746623 -0.094487099 0.28217319 -0.071446228 -2317.885 0 Loop time of 1.39283 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.81540679 -2317.88501069 -2317.88501069 Force two-norm initial, final = 16.568 0.000475052 Force max component initial, final = 15.2794 0.00030476 Final line search alpha, max atom move = 1 0.00030476 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0091 | 1.0091 | 1.0091 | 0.0 | 72.45 Neigh | 0.21144 | 0.21144 | 0.21144 | 0.0 | 15.18 Comm | 0.056046 | 0.056046 | 0.056046 | 0.0 | 4.02 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.06 Other | | 0.1153 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 233 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376923 -2317.018 -2317.018 4089.68 949.15415 -358.20704 11678.093 -2317.018 0 377000 -2317.064 -2317.064 342.33584 239.55764 124.22855 663.22135 -2317.064 0 377100 -2317.0651 -2317.0651 -7.1390905 -10.041021 -4.5431657 -6.8330845 -2317.0651 0 377200 -2317.0651 -2317.0651 -4.9924528 0.94700179 -0.2546167 -15.669744 -2317.0651 0 377300 -2317.0651 -2317.0651 -1.5990915 0.14944416 -2.4503797 -2.4963389 -2317.0651 0 377400 -2317.0651 -2317.0651 -0.12429445 -0.037957968 -0.087549255 -0.24737612 -2317.0651 0 377447 -2317.0651 -2317.0651 -0.0076928847 0.0030246161 -0.045084853 0.018981583 -2317.0651 0 Loop time of 0.846824 on 1 procs for 524 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.01800257 -2317.06514649 -2317.06514649 Force two-norm initial, final = 13.2037 7.79071e-05 Force max component initial, final = 12.6142 4.87133e-05 Final line search alpha, max atom move = 1 4.87133e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57501 | 0.57501 | 0.57501 | 0.0 | 67.90 Neigh | 0.1693 | 0.1693 | 0.1693 | 0.0 | 19.99 Comm | 0.035674 | 0.035674 | 0.035674 | 0.0 | 4.21 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.05 Other | | 0.06625 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 188 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377447 -2315.7873 -2315.7873 5842.1666 -2435.9024 2530.3145 17432.088 -2315.7873 0 377500 -2315.8853 -2315.8853 -92.164939 45.316467 24.259731 -346.07101 -2315.8853 0 377600 -2315.889 -2315.889 4.8260615 1.2823761 9.6596081 3.5362003 -2315.889 0 377700 -2315.889 -2315.889 -10.990463 -3.9872207 -22.207527 -6.7766402 -2315.889 0 377800 -2315.889 -2315.889 8.691545 6.1471765 5.4247079 14.502751 -2315.889 0 377900 -2315.889 -2315.889 0.12289305 0.85280134 -0.13978852 -0.34433367 -2315.889 0 378000 -2315.889 -2315.889 -0.0035603307 0.0044058649 -0.016360812 0.0012739553 -2315.889 0 378100 -2315.889 -2315.889 -0.0010988524 -0.0012067857 -0.0030512441 0.00096147257 -2315.889 0 378200 -2315.889 -2315.889 1.2093794e-05 1.2836682e-05 1.219593e-05 1.1248771e-05 -2315.889 0 378225 -2315.889 -2315.889 7.9111328e-08 5.4940219e-08 6.7374648e-08 1.1501912e-07 -2315.889 0 Loop time of 1.23285 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.78733089 -2315.88904404 -2315.88904404 Force two-norm initial, final = 20.0109 1.49732e-09 Force max component initial, final = 18.8343 3.16035e-10 Final line search alpha, max atom move = 1 3.16035e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86532 | 0.86532 | 0.86532 | 0.0 | 70.19 Neigh | 0.21811 | 0.21811 | 0.21811 | 0.0 | 17.69 Comm | 0.050441 | 0.050441 | 0.050441 | 0.0 | 4.09 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.05 Other | | 0.09812 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 241 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378225 -2314.6688 -2314.6688 5815.823 -2104.327 2299.0803 17252.716 -2314.6688 0 378300 -2314.7629 -2314.7629 545.30194 600.61251 241.34995 793.94336 -2314.7629 0 378400 -2314.7645 -2314.7645 -236.41298 -711.09711 -365.31205 367.17021 -2314.7645 0 378500 -2314.7646 -2314.7646 -2.9095598 -1.2967388 -2.4580414 -4.9738991 -2314.7646 0 378600 -2314.7646 -2314.7646 -0.71588972 -0.069547053 -1.1169207 -0.96120143 -2314.7646 0 378700 -2314.7646 -2314.7646 0.69822429 0.53704971 0.91152776 0.64609539 -2314.7646 0 378800 -2314.7646 -2314.7646 0.074098295 0.17137447 0.079553302 -0.028632886 -2314.7646 0 378827 -2314.7646 -2314.7646 0.0032231768 -0.12951208 0.03061809 0.10856352 -2314.7646 0 Loop time of 1.01542 on 1 procs for 602 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.66883227 -2314.76460333 -2314.76460333 Force two-norm initial, final = 19.7005 0.000240665 Force max component initial, final = 18.6474 0.000140049 Final line search alpha, max atom move = 1 0.000140049 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66385 | 0.66385 | 0.66385 | 0.0 | 65.38 Neigh | 0.23417 | 0.23417 | 0.23417 | 0.0 | 23.06 Comm | 0.041308 | 0.041308 | 0.041308 | 0.0 | 4.07 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.05 Other | | 0.07544 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 229 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378827 -2313.6878 -2313.6878 5067.0141 -2012.0124 1942.0628 15270.992 -2313.6878 0 378900 -2313.7613 -2313.7613 65.722088 591.28719 -421.10036 26.979435 -2313.7613 0 379000 -2313.7641 -2313.7641 10.301142 88.531787 4.5635669 -62.191928 -2313.7641 0 379100 -2313.7641 -2313.7641 -1.054165 0.44794043 1.3959791 -5.0064146 -2313.7641 0 379200 -2313.7641 -2313.7641 0.63132386 -3.20796 -4.5255345 9.627466 -2313.7641 0 379300 -2313.7641 -2313.7641 -0.66592549 2.5104168 -3.5747128 -0.93348044 -2313.7641 0 379400 -2313.7641 -2313.7641 -0.0004316433 -0.007448668 0.022402412 -0.016248674 -2313.7641 0 379500 -2313.7641 -2313.7641 0.0025967095 0.0043613137 0.0039453445 -0.00051652977 -2313.7641 0 379503 -2313.7641 -2313.7641 0.0057065448 0.004152711 0.0053448047 0.0076221187 -2313.7641 0 Loop time of 1.05927 on 1 procs for 676 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.68780761 -2313.76411528 -2313.76411528 Force two-norm initial, final = 17.4549 1.13282e-05 Force max component initial, final = 16.5117 8.24115e-06 Final line search alpha, max atom move = 1 8.24115e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74376 | 0.74376 | 0.74376 | 0.0 | 70.21 Neigh | 0.18729 | 0.18729 | 0.18729 | 0.0 | 17.68 Comm | 0.043218 | 0.043218 | 0.043218 | 0.0 | 4.08 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.05 Other | | 0.08434 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 207 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379503 -2312.8707 -2312.8707 4316.3639 -1563.9017 1609.1247 12903.869 -2312.8707 0 379600 -2312.9245 -2312.9245 -894.75907 -424.55729 -30.895164 -2228.8248 -2312.9245 0 379700 -2312.9252 -2312.9252 4.1815064 10.370247 0.30070348 1.8735682 -2312.9252 0 379800 -2312.9252 -2312.9252 -8.9575842 -4.4364425 -30.722556 8.2862457 -2312.9252 0 379900 -2312.9252 -2312.9252 3.0665925 -9.662073 -2.8043048 21.666155 -2312.9252 0 380000 -2312.9252 -2312.9252 0.17009647 0.19973204 0.12553778 0.1850196 -2312.9252 0 380084 -2312.9252 -2312.9252 -0.0031834038 -0.0046269008 -0.010155119 0.0052318086 -2312.9252 0 Loop time of 0.940364 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.87069225 -2312.92523834 -2312.92523834 Force two-norm initial, final = 14.7208 2.51846e-05 Force max component initial, final = 13.9571 1.09869e-05 Final line search alpha, max atom move = 1 1.09869e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64135 | 0.64135 | 0.64135 | 0.0 | 68.20 Neigh | 0.18678 | 0.18678 | 0.18678 | 0.0 | 19.86 Comm | 0.039024 | 0.039024 | 0.039024 | 0.0 | 4.15 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.05 Other | | 0.07259 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 207 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380084 -2312.2308 -2312.2308 3345.7953 -1328.8293 1218.9658 10147.249 -2312.2308 0 380100 -2312.2602 -2312.2602 -255.71708 1357.9177 -1945.7292 -179.33984 -2312.2602 0 380200 -2312.2647 -2312.2647 -53.778691 8.2111068 -82.632601 -86.91458 -2312.2647 0 380300 -2312.2648 -2312.2648 3.7549405 2.0605426 5.5514209 3.6528579 -2312.2648 0 380400 -2312.2648 -2312.2648 0.89593485 1.3508212 1.1389244 0.19805898 -2312.2648 0 380500 -2312.2648 -2312.2648 -0.010339013 1.3432956 -1.2014082 -0.17290446 -2312.2648 0 380600 -2312.2648 -2312.2648 0.41556321 0.20931674 0.53558687 0.50178601 -2312.2648 0 380700 -2312.2648 -2312.2648 -0.60110399 -0.90456427 -1.3184183 0.41967058 -2312.2648 0 380800 -2312.2648 -2312.2648 0.23514605 0.064274304 -0.85716115 1.498325 -2312.2648 0 380900 -2312.2648 -2312.2648 0.72660906 0.57841263 0.73701682 0.86439773 -2312.2648 0 381000 -2312.2648 -2312.2648 0.060431464 0.013285702 0.12181147 0.046197222 -2312.2648 0 381009 -2312.2648 -2312.2648 -0.050944629 -0.055120677 -0.086014464 -0.011698747 -2312.2648 0 Loop time of 1.33669 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.23077777 -2312.26483443 -2312.26483443 Force two-norm initial, final = 11.5808 0.000115021 Force max component initial, final = 10.9787 9.30827e-05 Final line search alpha, max atom move = 1 9.30827e-05 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.014 | 1.014 | 1.014 | 0.0 | 75.86 Neigh | 0.15437 | 0.15437 | 0.15437 | 0.0 | 11.55 Comm | 0.052812 | 0.052812 | 0.052812 | 0.0 | 3.95 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.06 Other | | 0.1146 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 171 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 : 381009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381009 -2311.7712 -2311.7712 2395.4586 -1030.0284 881.91253 7334.4917 -2311.7712 0 381100 -2311.7889 -2311.7889 -66.147854 -23.36808 -64.205525 -110.86996 -2311.7889 0 381200 -2311.789 -2311.789 -195.9829 -264.17649 -341.31561 17.543409 -2311.789 0 381300 -2311.789 -2311.789 1.2538371 -0.87730245 3.5462042 1.0926095 -2311.789 0 381400 -2311.789 -2311.789 -0.83733183 -0.62637802 -0.48754855 -1.3980689 -2311.789 0 381500 -2311.789 -2311.789 0.0099213058 0.052488511 -0.038216538 0.015491945 -2311.789 0 381600 -2311.789 -2311.789 0.00037977594 -0.0039988967 0.005780127 -0.00064190249 -2311.789 0 381700 -2311.789 -2311.789 -3.5072609e-05 -3.4841005e-05 -4.0309702e-05 -3.006712e-05 -2311.789 0 381800 -2311.789 -2311.789 -4.977064e-09 2.7084248e-09 8.1967954e-08 -9.9607571e-08 -2311.789 0 381832 -2311.789 -2311.789 -1.086101e-07 -1.8072304e-07 -1.9436661e-07 4.9259347e-08 -2311.789 0 Loop time of 1.22189 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 = -2311.77122817 -2311.78904586 -2311.78904586 Force two-norm initial, final = 8.37466 3.45668e-10 Force max component initial, final = 7.9374 2.10377e-10 Final line search alpha, max atom move = 1 2.10377e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90604 | 0.90604 | 0.90604 | 0.0 | 74.15 Neigh | 0.16458 | 0.16458 | 0.16458 | 0.0 | 13.47 Comm | 0.048041 | 0.048041 | 0.048041 | 0.0 | 3.93 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.06 Other | | 0.1024 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 Neighbor list builds = 182 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 : 381832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381832 -2311.4941 -2311.4941 1546.7094 -494.29269 538.14424 4596.2767 -2311.4941 0 381900 -2311.5007 -2311.5007 204.46082 76.376183 341.02533 195.98095 -2311.5007 0 382000 -2311.5009 -2311.5009 -4.6559377 -0.15803031 -8.3365792 -5.4732037 -2311.5009 0 382100 -2311.5009 -2311.5009 -0.84439259 -1.1541467 -0.47840997 -0.9006211 -2311.5009 0 382200 -2311.5009 -2311.5009 -3.3893509 -7.0614293 -4.0809797 0.9743562 -2311.5009 0 382300 -2311.5009 -2311.5009 0.094875211 0.69070139 -0.68614771 0.28007196 -2311.5009 0 382400 -2311.5009 -2311.5009 -0.04862103 0.041242222 -0.25697193 0.069866618 -2311.5009 0 382500 -2311.5009 -2311.5009 -1.8997856e-05 0.073032557 -0.097941784 0.024852233 -2311.5009 0 382600 -2311.5009 -2311.5009 0.00016794547 0.00015332734 0.0035799125 -0.0032294035 -2311.5009 0 382700 -2311.5009 -2311.5009 -3.399847e-06 0.0005922298 0.00015833385 -0.00076076319 -2311.5009 0 382800 -2311.5009 -2311.5009 -1.2714008e-06 -3.1095236e-06 5.3852648e-06 -6.0899434e-06 -2311.5009 0 382805 -2311.5009 -2311.5009 2.1985941e-06 1.9504137e-06 2.1873612e-06 2.4580074e-06 -2311.5009 0 Loop time of 1.36938 on 1 procs for 973 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.49413409 -2311.50088543 -2311.50088543 Force two-norm initial, final = 5.21454 4.74731e-09 Force max component initial, final = 4.97497 2.66052e-09 Final line search alpha, max atom move = 1 2.66052e-09 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0668 | 1.0668 | 1.0668 | 0.0 | 77.90 Neigh | 0.12699 | 0.12699 | 0.12699 | 0.0 | 9.27 Comm | 0.052875 | 0.052875 | 0.052875 | 0.0 | 3.86 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.06 Other | | 0.1217 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382805 -2311.3989 -2311.3989 522.64136 -212.09791 216.6823 1563.3397 -2311.3989 0 382900 -2311.3998 -2311.3998 -37.479927 7.0185072 -65.102561 -54.355728 -2311.3998 0 383000 -2311.3998 -2311.3998 -8.4004454 -2.593011 -12.52546 -10.082866 -2311.3998 0 383100 -2311.3998 -2311.3998 0.98889347 3.4539671 -1.5139659 1.0266791 -2311.3998 0 383200 -2311.3998 -2311.3998 -0.16640705 -0.077045211 -0.71728702 0.29511108 -2311.3998 0 383300 -2311.3998 -2311.3998 -0.030553161 -0.21957887 -0.005985409 0.13390479 -2311.3998 0 383339 -2311.3998 -2311.3998 0.050187696 -0.100723 0.071338809 0.17994727 -2311.3998 0 Loop time of 0.780871 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 = -2311.39893886 -2311.39977421 -2311.39977421 Force two-norm initial, final = 1.78733 0.00027746 Force max component initial, final = 1.69234 0.000194795 Final line search alpha, max atom move = 1 0.000194795 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59774 | 0.59774 | 0.59774 | 0.0 | 76.55 Neigh | 0.085921 | 0.085921 | 0.085921 | 0.0 | 11.00 Comm | 0.029975 | 0.029975 | 0.029975 | 0.0 | 3.84 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.06 Other | | 0.0667 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 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 : 383339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383339 -2311.4844 -2311.4844 -495.1858 123.9308 -216.8721 -1392.6161 -2311.4844 0 383400 -2311.485 -2311.485 53.284106 34.994833 38.43944 86.418046 -2311.485 0 383500 -2311.485 -2311.485 -2.6749115 1.3774189 -1.9287007 -7.4734527 -2311.485 0 383600 -2311.485 -2311.485 0.086200954 0.15932864 -0.41646753 0.51574176 -2311.485 0 383700 -2311.485 -2311.485 0.32757972 0.10491716 1.4026345 -0.52481252 -2311.485 0 383800 -2311.485 -2311.485 -0.050388009 -0.19987205 0.054037821 -0.0053298012 -2311.485 0 383900 -2311.485 -2311.485 0.0047720987 0.015488725 -0.0013580483 0.00018561932 -2311.485 0 384000 -2311.485 -2311.485 -0.00017000188 -4.6735935e-05 -0.00049127431 2.8004612e-05 -2311.485 0 384100 -2311.485 -2311.485 5.4162528e-07 3.1411556e-06 -4.9966935e-06 3.4804138e-06 -2311.485 0 384200 -2311.485 -2311.485 -3.2699549e-08 -8.6550988e-08 5.1879364e-08 -6.3427021e-08 -2311.485 0 384207 -2311.485 -2311.485 -7.1770845e-09 -3.7620424e-08 -1.0270208e-08 2.6359378e-08 -2311.485 0 Loop time of 1.21296 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.48443118 -2311.48501802 -2311.48501802 Force two-norm initial, final = 1.57817 5.95836e-11 Force max component initial, final = 1.50759 4.07246e-11 Final line search alpha, max atom move = 1 4.07246e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96994 | 0.96994 | 0.96994 | 0.0 | 79.96 Neigh | 0.088333 | 0.088333 | 0.088333 | 0.0 | 7.28 Comm | 0.045334 | 0.045334 | 0.045334 | 0.0 | 3.74 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.06 Other | | 0.1084 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384207 -2311.7513 -2311.7513 -1332.4983 585.46091 -476.45862 -4106.4972 -2311.7513 0 384300 -2311.7569 -2311.7569 -118.92592 -148.64781 -24.450235 -183.6797 -2311.7569 0 384400 -2311.7569 -2311.7569 14.589628 3.3065676 26.092615 14.369702 -2311.7569 0 384500 -2311.7569 -2311.7569 2.9355152 3.5743919 3.1873222 2.0448314 -2311.7569 0 384600 -2311.7569 -2311.7569 -1.4758747 -2.9520995 -0.79866989 -0.67685474 -2311.7569 0 384700 -2311.7569 -2311.7569 -0.24774066 -0.35765762 -0.49107182 0.10550747 -2311.7569 0 384800 -2311.7569 -2311.7569 -0.27366105 -0.70927655 0.20395506 -0.31566167 -2311.7569 0 384900 -2311.7569 -2311.7569 -0.18007765 -0.33834553 0.075938479 -0.2778259 -2311.7569 0 384913 -2311.7569 -2311.7569 -0.87548098 -0.85976099 -0.64893337 -1.1177486 -2311.7569 0 Loop time of 1.062 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.75126386 -2311.75693504 -2311.75693504 Force two-norm initial, final = 4.67667 0.00169383 Force max component initial, final = 4.44535 0.00120999 Final line search alpha, max atom move = 1 0.00120999 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79194 | 0.79194 | 0.79194 | 0.0 | 74.57 Neigh | 0.14048 | 0.14048 | 0.14048 | 0.0 | 13.23 Comm | 0.041056 | 0.041056 | 0.041056 | 0.0 | 3.87 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.06 Other | | 0.08775 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384913 -2312.1998 -2312.1998 -2141.3703 896.0112 -760.82034 -6559.3017 -2312.1998 0 385000 -2312.2153 -2312.2153 -261.07276 -194.01112 -571.94492 -17.262236 -2312.2153 0 385100 -2312.2154 -2312.2154 -3.5986459 -4.7651159 -1.358874 -4.6719477 -2312.2154 0 385200 -2312.2155 -2312.2155 0.60589891 5.9505122 -5.8603345 1.7275191 -2312.2155 0 385300 -2312.2155 -2312.2155 -0.12595401 -0.055906885 -0.25436623 -0.067588901 -2312.2155 0 385400 -2312.2155 -2312.2155 0.11553554 0.058819228 0.052296607 0.23549079 -2312.2155 0 385500 -2312.2155 -2312.2155 0.2853677 0.17255615 0.08877491 0.59477202 -2312.2155 0 385600 -2312.2155 -2312.2155 0.10202182 -0.15743713 0.089521515 0.37398107 -2312.2155 0 385700 -2312.2155 -2312.2155 -0.010047557 -0.087391737 0.10746885 -0.050219785 -2312.2155 0 385800 -2312.2155 -2312.2155 -0.0039444544 -0.016154288 0.025378867 -0.021057943 -2312.2155 0 385900 -2312.2155 -2312.2155 -0.00034657002 0.011081745 -0.0053281517 -0.0067933033 -2312.2155 0 386000 -2312.2155 -2312.2155 1.129e-05 3.4262717e-05 0.00019973296 -0.00020012568 -2312.2155 0 386100 -2312.2155 -2312.2155 -2.4979216e-06 4.7161639e-06 -9.8877109e-06 -2.3222177e-06 -2312.2155 0 386200 -2312.2155 -2312.2155 -2.9804971e-07 -7.4756965e-09 -4.6322045e-07 -4.2345297e-07 -2312.2155 0 386265 -2312.2155 -2312.2155 7.1648762e-08 1.8523492e-07 -1.1077403e-07 1.404854e-07 -2312.2155 0 Loop time of 1.9258 on 1 procs for 1352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.19982174 -2312.21545102 -2312.21545102 Force two-norm initial, final = 7.48394 2.80325e-10 Force max component initial, final = 7.09983 2.00461e-10 Final line search alpha, max atom move = 1 2.00461e-10 Iterations, force evaluations = 1352 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5158 | 1.5158 | 1.5158 | 0.0 | 78.71 Neigh | 0.16983 | 0.16983 | 0.16983 | 0.0 | 8.82 Comm | 0.071589 | 0.071589 | 0.071589 | 0.0 | 3.72 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.06 Other | | 0.1672 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 186 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386265 -2312.8282 -2312.8282 -3011.1992 1100.3985 -1085.7756 -9048.2204 -2312.8282 0 386300 -2312.8568 -2312.8568 -364.0519 -658.07336 -696.1722 262.08987 -2312.8568 0 386400 -2312.8585 -2312.8585 0.81678577 -11.254793 -10.761972 24.467123 -2312.8585 0 386500 -2312.8586 -2312.8586 -4.5844915 -2.0167919 -3.1025815 -8.6341012 -2312.8586 0 386600 -2312.8586 -2312.8586 -0.88739575 -0.68475929 -1.7021324 -0.27529555 -2312.8586 0 386700 -2312.8586 -2312.8586 -0.62164642 -2.8286561 2.676965 -1.7132481 -2312.8586 0 386800 -2312.8586 -2312.8586 -0.022418503 -0.029697817 -0.027685317 -0.0098723738 -2312.8586 0 386900 -2312.8586 -2312.8586 0.00023080602 -0.0018909125 -0.0017169223 0.0043002529 -2312.8586 0 386940 -2312.8586 -2312.8586 1.2397992e-05 -0.00011928816 0.00024726823 -9.0786089e-05 -2312.8586 0 Loop time of 1.06242 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.82823946 -2312.85856477 -2312.85856477 Force two-norm initial, final = 10.3109 3.14053e-07 Force max component initial, final = 9.79221 2.67543e-07 Final line search alpha, max atom move = 1 2.67543e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75801 | 0.75801 | 0.75801 | 0.0 | 71.35 Neigh | 0.17711 | 0.17711 | 0.17711 | 0.0 | 16.67 Comm | 0.042235 | 0.042235 | 0.042235 | 0.0 | 3.98 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.06 Other | | 0.0843 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 192 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386940 -2313.6335 -2313.6335 -3702.8071 1413.6479 -1309.2842 -11212.785 -2313.6335 0 387000 -2313.6795 -2313.6795 -368.18049 140.31999 315.12654 -1559.988 -2313.6795 0 387100 -2313.6816 -2313.6816 -86.754718 -59.296685 -90.510098 -110.45737 -2313.6816 0 387200 -2313.6816 -2313.6816 1.5901371 1.6163684 2.0673452 1.0866976 -2313.6816 0 387300 -2313.6816 -2313.6816 1.3623935 1.4222635 1.9362196 0.7286973 -2313.6816 0 387400 -2313.6816 -2313.6816 0.11145739 -0.58544997 0.89331762 0.026504522 -2313.6816 0 387500 -2313.6816 -2313.6816 0.026024224 -0.020332012 0.026654406 0.071750277 -2313.6816 0 387600 -2313.6816 -2313.6816 -5.7937511e-05 0.00044629458 -0.00036642119 -0.00025368593 -2313.6816 0 387700 -2313.6816 -2313.6816 3.9154396e-07 3.9579707e-07 8.8154379e-07 -1.0270896e-07 -2313.6816 0 387800 -2313.6816 -2313.6816 1.2247972e-07 2.4490067e-07 2.813297e-08 9.4405521e-08 -2313.6816 0 387847 -2313.6816 -2313.6816 -6.9284018e-08 -1.7388831e-07 -3.2055705e-07 2.8659331e-07 -2313.6816 0 Loop time of 1.36269 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.63348195 -2313.68159811 -2313.68159811 Force two-norm initial, final = 12.7896 5.61846e-10 Force max component initial, final = 12.1319 3.46744e-10 Final line search alpha, max atom move = 1 3.46744e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0157 | 1.0157 | 1.0157 | 0.0 | 74.54 Neigh | 0.18067 | 0.18067 | 0.18067 | 0.0 | 13.26 Comm | 0.052892 | 0.052892 | 0.052892 | 0.0 | 3.88 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.06 Other | | 0.1125 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 198 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387847 -2314.6012 -2314.6012 -4309.5504 1739.0558 -1534.0977 -13133.609 -2314.6012 0 387900 -2314.666 -2314.666 117.86402 -84.632806 174.98049 263.24438 -2314.666 0 388000 -2314.6685 -2314.6685 40.756821 -66.646686 196.23525 -7.3180985 -2314.6685 0 388100 -2314.6686 -2314.6686 -4.564579 -1.1101982 -6.3096108 -6.273928 -2314.6686 0 388200 -2314.6686 -2314.6686 12.689608 14.089337 10.647606 13.33188 -2314.6686 0 388300 -2314.6686 -2314.6686 1.736343 1.5469913 1.2094827 2.452555 -2314.6686 0 388400 -2314.6686 -2314.6686 0.25916811 0.23550635 0.3204261 0.22157189 -2314.6686 0 388476 -2314.6686 -2314.6686 0.15401693 0.24266736 0.1170249 0.10235854 -2314.6686 0 Loop time of 1.08133 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 = -2314.60121938 -2314.66857558 -2314.66857558 Force two-norm initial, final = 14.9944 0.000374814 Force max component initial, final = 14.206 0.000262376 Final line search alpha, max atom move = 1 0.000262376 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70342 | 0.70342 | 0.70342 | 0.0 | 65.05 Neigh | 0.25298 | 0.25298 | 0.25298 | 0.0 | 23.39 Comm | 0.045477 | 0.045477 | 0.045477 | 0.0 | 4.21 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.05 Other | | 0.07877 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 276 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388476 -2315.6996 -2315.6996 -4913.6624 1845.4453 -1917.276 -14669.156 -2315.6996 0 388500 -2315.7744 -2315.7744 115.09884 -478.82041 708.92367 115.19326 -2315.7744 0 388600 -2315.7842 -2315.7842 -149.06267 6.6757189 -192.59301 -261.27073 -2315.7842 0 388700 -2315.7844 -2315.7844 0.97955402 0.89885215 3.741587 -1.7017771 -2315.7844 0 388800 -2315.7844 -2315.7844 3.8136945 6.1165512 9.3760367 -4.0515043 -2315.7844 0 388900 -2315.7844 -2315.7844 -1.0880791 -0.25695162 -1.5907776 -1.416508 -2315.7844 0 389000 -2315.7844 -2315.7844 -1.4728655 -0.80258071 -2.6862978 -0.92971814 -2315.7844 0 389100 -2315.7844 -2315.7844 -0.43790846 -0.35176936 -0.8270008 -0.13495522 -2315.7844 0 389200 -2315.7844 -2315.7844 -0.19519892 -0.24339893 -0.13747474 -0.20472309 -2315.7844 0 389300 -2315.7844 -2315.7844 -0.025474954 0.042174591 -0.0067058197 -0.11189363 -2315.7844 0 389400 -2315.7844 -2315.7844 1.0779472e-05 0.00182775 0.0094165928 -0.011212004 -2315.7844 0 389500 -2315.7844 -2315.7844 -5.7961467e-05 0.00011324213 -0.00058018737 0.00029306084 -2315.7844 0 389600 -2315.7844 -2315.7844 -1.8913226e-07 3.4269749e-06 -3.2188216e-06 -7.7555012e-07 -2315.7844 0 389617 -2315.7844 -2315.7844 1.5509775e-07 7.3327485e-08 2.4780499e-07 1.4416077e-07 -2315.7844 0 Loop time of 1.70796 on 1 procs for 1141 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.69960218 -2315.78442054 -2315.78442054 Force two-norm initial, final = 16.755 3.90889e-10 Force max component initial, final = 15.8617 2.67865e-10 Final line search alpha, max atom move = 1 2.67865e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2782 | 1.2782 | 1.2782 | 0.0 | 74.84 Neigh | 0.21848 | 0.21848 | 0.21848 | 0.0 | 12.79 Comm | 0.066567 | 0.066567 | 0.066567 | 0.0 | 3.90 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.06 Other | | 0.1435 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 238 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389617 -2316.8695 -2316.8695 -5125.3435 1939.1773 -2156.0176 -15159.19 -2316.8695 0 389700 -2316.9601 -2316.9601 -92.971394 390.84858 -126.16898 -543.59378 -2316.9601 0 389800 -2316.9615 -2316.9615 94.078253 83.825969 235.89296 -37.48417 -2316.9615 0 389900 -2316.9616 -2316.9616 -8.5921476 -4.3685404 -13.656378 -7.7515246 -2316.9616 0 390000 -2316.9616 -2316.9616 -1.5042787 0.83737593 -2.7782683 -2.5719439 -2316.9616 0 390100 -2316.9616 -2316.9616 1.9126783 3.2452538 3.2719803 -0.77919915 -2316.9616 0 390200 -2316.9616 -2316.9616 -0.28925012 -0.35677687 -0.057166019 -0.45380747 -2316.9616 0 390246 -2316.9616 -2316.9616 -0.056751215 -0.39151847 -0.35507898 0.57634381 -2316.9616 0 Loop time of 1.05647 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.86946658 -2316.96164629 -2316.96164629 Force two-norm initial, final = 17.3511 0.000922894 Force max component initial, final = 16.3854 0.000622999 Final line search alpha, max atom move = 1 0.000622999 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70856 | 0.70856 | 0.70856 | 0.0 | 67.07 Neigh | 0.22329 | 0.22329 | 0.22329 | 0.0 | 21.14 Comm | 0.044461 | 0.044461 | 0.044461 | 0.0 | 4.21 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.05 Other | | 0.07949 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 244 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390246 -2317.9985 -2317.9985 -4790.6066 2031.4466 -2216.3046 -14186.962 -2317.9985 0 390300 -2318.0774 -2318.0774 -349.60675 450.00057 -651.12859 -847.69224 -2318.0774 0 390400 -2318.0807 -2318.0807 -65.879244 -97.521701 17.657334 -117.77336 -2318.0807 0 390500 -2318.0808 -2318.0808 -29.372137 -70.468916 1.5384281 -19.185922 -2318.0808 0 390600 -2318.0808 -2318.0808 -3.8514813 -4.5827304 -1.8833782 -5.0883352 -2318.0808 0 390700 -2318.0808 -2318.0808 3.8768736 4.8035337 4.2404052 2.5866819 -2318.0808 0 390800 -2318.0808 -2318.0808 -0.25319767 -3.1379196 0.82831525 1.5500114 -2318.0808 0 390900 -2318.0808 -2318.0808 -0.61243804 -0.12924024 -1.2471451 -0.4609288 -2318.0808 0 391000 -2318.0808 -2318.0808 -0.016275268 0.08794515 -0.2292527 0.09248175 -2318.0808 0 391040 -2318.0808 -2318.0808 0.00080140388 0.0066117149 -0.017609194 0.013401691 -2318.0808 0 Loop time of 1.28017 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.99849846 -2318.08080077 -2318.08080077 Force two-norm initial, final = 16.3116 5.17318e-05 Force max component initial, final = 15.3287 1.90215e-05 Final line search alpha, max atom move = 1 1.90215e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89254 | 0.89254 | 0.89254 | 0.0 | 69.72 Neigh | 0.23416 | 0.23416 | 0.23416 | 0.0 | 18.29 Comm | 0.052099 | 0.052099 | 0.052099 | 0.0 | 4.07 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.06 Other | | 0.1005 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 256 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391040 -2318.9169 -2318.9169 -3936.2232 1879.1781 -2204.1412 -11483.706 -2318.9169 0 391100 -2318.968 -2318.968 178.05831 75.794878 252.57022 205.80983 -2318.968 0 391200 -2318.9697 -2318.9697 -57.649741 -55.053353 -51.455047 -66.440823 -2318.9697 0 391300 -2318.9697 -2318.9697 -25.532001 11.803779 -59.417118 -28.982664 -2318.9697 0 391400 -2318.9697 -2318.9697 -0.064989275 0.14767869 -0.28684826 -0.055798258 -2318.9697 0 391500 -2318.9697 -2318.9697 0.043700212 0.066846652 0.045973348 0.018280636 -2318.9697 0 391600 -2318.9697 -2318.9697 -0.009745878 -0.012633491 -0.040326006 0.023721863 -2318.9697 0 391700 -2318.9697 -2318.9697 -0.0060656798 -0.019395625 0.007566441 -0.006367855 -2318.9697 0 391740 -2318.9697 -2318.9697 0.0040289828 0.0031088092 0.0012540246 0.0077241146 -2318.9697 0 Loop time of 1.08329 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 = -2318.91692148 -2318.96968308 -2318.96968308 Force two-norm initial, final = 13.3026 9.61565e-06 Force max component initial, final = 12.4036 8.34341e-06 Final line search alpha, max atom move = 1 8.34341e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78776 | 0.78776 | 0.78776 | 0.0 | 72.72 Neigh | 0.16548 | 0.16548 | 0.16548 | 0.0 | 15.28 Comm | 0.042557 | 0.042557 | 0.042557 | 0.0 | 3.93 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.06 Other | | 0.08673 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 182 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391740 -2319.4117 -2319.4117 -2018.9448 1748.1693 -1850.4105 -5954.5932 -2319.4117 0 391800 -2319.4257 -2319.4257 -516.65001 -384.40092 -537.02247 -628.52663 -2319.4257 0 391900 -2319.4261 -2319.4261 -2.8605182 -2.3844945 -1.5295525 -4.6675078 -2319.4261 0 392000 -2319.4261 -2319.4261 -3.3548078 -5.5706519 -8.3698984 3.8761269 -2319.4261 0 392100 -2319.4261 -2319.4261 -2.7325152 -3.1029137 -2.3331776 -2.7614544 -2319.4261 0 392200 -2319.4261 -2319.4261 0.35721011 -0.032776689 1.4071497 -0.30274272 -2319.4261 0 392300 -2319.4261 -2319.4261 0.22989547 -0.029578653 0.90602628 -0.18676123 -2319.4261 0 392400 -2319.4261 -2319.4261 0.19230253 -0.20780021 0.62060181 0.16410599 -2319.4261 0 392405 -2319.4261 -2319.4261 -0.0095617283 0.073030454 -0.35395725 0.25224161 -2319.4261 0 Loop time of 1.05339 on 1 procs for 665 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.41166811 -2319.42608285 -2319.42608285 Force two-norm initial, final = 7.25667 0.000568453 Force max component initial, final = 6.42986 0.00038219 Final line search alpha, max atom move = 1 0.00038219 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74805 | 0.74805 | 0.74805 | 0.0 | 71.01 Neigh | 0.18002 | 0.18002 | 0.18002 | 0.0 | 17.09 Comm | 0.042009 | 0.042009 | 0.042009 | 0.0 | 3.99 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.06 Other | | 0.08258 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 198 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392405 -2319.301 -2319.301 650.78037 1476.5433 -1148.0234 1623.8212 -2319.301 0 392500 -2319.302 -2319.302 -29.917579 -39.95731 -25.342311 -24.453118 -2319.302 0 392600 -2319.302 -2319.302 1.4964788 4.4135229 -4.0406564 4.11657 -2319.302 0 392700 -2319.302 -2319.302 2.9519723 7.315788 -0.27835959 1.8184885 -2319.302 0 392800 -2319.302 -2319.302 0.30040548 0.19546917 0.31578203 0.38996523 -2319.302 0 392898 -2319.302 -2319.302 0.079822102 0.051901747 0.092762414 0.094802146 -2319.302 0 Loop time of 0.735795 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.3009576 -2319.30196668 -2319.30196668 Force two-norm initial, final = 2.72192 0.000260655 Force max component initial, final = 1.75319 0.000102355 Final line search alpha, max atom move = 1 0.000102355 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55516 | 0.55516 | 0.55516 | 0.0 | 75.45 Neigh | 0.090619 | 0.090619 | 0.090619 | 0.0 | 12.32 Comm | 0.028208 | 0.028208 | 0.028208 | 0.0 | 3.83 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.06 Other | | 0.0613 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 392898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392898 -2318.5558 -2318.5558 3408.4606 864.42729 -404.10024 9765.0546 -2318.5558 0 392900 -2318.5579 -2318.5579 225.66893 1100.0165 1427.966 -1850.9757 -2318.5579 0 393000 -2318.5902 -2318.5902 -33.432547 -23.017098 -82.215731 4.9351873 -2318.5902 0 393100 -2318.5903 -2318.5903 24.890563 -20.78016 85.620073 9.8317763 -2318.5903 0 393200 -2318.5903 -2318.5903 -25.742643 -10.365448 -22.028193 -44.834287 -2318.5903 0 393300 -2318.5903 -2318.5903 -8.7782911 -9.7551269 -10.115601 -6.4641453 -2318.5903 0 393327 -2318.5903 -2318.5903 0.18777354 0.35407113 0.33370753 -0.12445804 -2318.5903 0 Loop time of 0.7607 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 = -2318.55579044 -2318.59030304 -2318.59030304 Force two-norm initial, final = 11.0617 0.00075442 Force max component initial, final = 10.5435 0.000382392 Final line search alpha, max atom move = 1 0.000382392 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48302 | 0.48302 | 0.48302 | 0.0 | 63.50 Neigh | 0.19109 | 0.19109 | 0.19109 | 0.0 | 25.12 Comm | 0.032291 | 0.032291 | 0.032291 | 0.0 | 4.24 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.05 Other | | 0.05381 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 210 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393327 -2317.3389 -2317.3389 5715.7743 213.94511 326.45094 16606.927 -2317.3389 0 393400 -2317.4327 -2317.4327 196.86653 250.88047 618.0616 -278.34248 -2317.4327 0 393500 -2317.4344 -2317.4344 15.643347 -44.006078 101.1766 -10.240486 -2317.4344 0 393600 -2317.4344 -2317.4344 -12.504691 10.928648 -79.629867 31.187146 -2317.4344 0 393700 -2317.4345 -2317.4345 -0.45537633 -0.59963607 -0.39896391 -0.36752902 -2317.4345 0 393800 -2317.4345 -2317.4345 0.16683096 0.48535664 -0.25289296 0.26802919 -2317.4345 0 393900 -2317.4345 -2317.4345 -0.088254035 -0.11266291 -0.45803951 0.30594031 -2317.4345 0 394000 -2317.4345 -2317.4345 -0.062057113 -0.054470531 -0.016282937 -0.11541787 -2317.4345 0 394100 -2317.4345 -2317.4345 0.015347942 0.003331966 0.026447137 0.016264724 -2317.4345 0 394200 -2317.4345 -2317.4345 -0.00063490985 -0.00081738833 -0.00076319333 -0.00032414788 -2317.4345 0 394300 -2317.4345 -2317.4345 4.6916357e-05 4.5781977e-05 4.1412088e-05 5.3555006e-05 -2317.4345 0 394400 -2317.4345 -2317.4345 -9.0937516e-09 6.2724229e-07 7.1594978e-07 -1.3704733e-06 -2317.4345 0 394410 -2317.4345 -2317.4345 2.2314635e-07 5.4770853e-08 1.7377072e-07 4.4089746e-07 -2317.4345 0 Loop time of 1.64147 on 1 procs for 1083 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.33886172 -2317.43445765 -2317.43445765 Force two-norm initial, final = 18.7336 6.80455e-10 Force max component initial, final = 17.9345 4.76108e-10 Final line search alpha, max atom move = 1 4.76108e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2151 | 1.2151 | 1.2151 | 0.0 | 74.02 Neigh | 0.22742 | 0.22742 | 0.22742 | 0.0 | 13.85 Comm | 0.063709 | 0.063709 | 0.063709 | 0.0 | 3.88 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.06 Other | | 0.1341 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 250 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394410 -2315.8985 -2315.8985 6978.4205 -621.85029 770.79441 20786.317 -2315.8985 0 394500 -2316.0398 -2316.0398 -218.95463 -386.71326 -234.94999 -35.200642 -2316.0398 0 394600 -2316.0414 -2316.0414 14.07928 75.749943 -21.94146 -11.570644 -2316.0414 0 394700 -2316.0415 -2316.0415 5.7258922 -8.4114077 13.881441 11.707643 -2316.0415 0 394800 -2316.0415 -2316.0415 -1.2257304 -11.581005 15.772618 -7.8688036 -2316.0415 0 394900 -2316.0415 -2316.0415 0.13163317 0.64552746 0.25850835 -0.50913629 -2316.0415 0 395000 -2316.0415 -2316.0415 0.010481934 -0.17628417 0.16195308 0.04577689 -2316.0415 0 395085 -2316.0415 -2316.0415 -0.011509243 -0.069725156 -0.054011342 0.089208767 -2316.0415 0 Loop time of 1.13232 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 = -2315.8984917 -2316.04147734 -2316.04147734 Force two-norm initial, final = 23.4569 0.000139257 Force max component initial, final = 22.456 9.6367e-05 Final line search alpha, max atom move = 1 9.6367e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75912 | 0.75912 | 0.75912 | 0.0 | 67.04 Neigh | 0.23846 | 0.23846 | 0.23846 | 0.0 | 21.06 Comm | 0.048142 | 0.048142 | 0.048142 | 0.0 | 4.25 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.05 Other | | 0.08588 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 260 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395085 -2314.4306 -2314.4306 7535.3282 -903.33277 1021.3605 22487.957 -2314.4306 0 395100 -2314.5657 -2314.5657 -4879.7551 5009.0775 -10610.016 -9038.3263 -2314.5657 0 395200 -2314.5909 -2314.5909 49.793245 739.85266 -462.97585 -127.49708 -2314.5909 0 395300 -2314.5915 -2314.5915 -16.310328 -5.0798529 -19.762606 -24.088524 -2314.5915 0 395400 -2314.5915 -2314.5915 -31.917031 -52.539506 -1.586136 -41.625451 -2314.5915 0 395500 -2314.5916 -2314.5916 -2.7373377 -17.643374 22.966686 -13.535325 -2314.5916 0 395600 -2314.5916 -2314.5916 -1.3856169 1.0604256 -4.9919506 -0.22532555 -2314.5916 0 395700 -2314.5916 -2314.5916 -0.61094659 0.37330627 -0.023306738 -2.1828393 -2314.5916 0 395800 -2314.5916 -2314.5916 -0.0017485881 -0.0035746975 -0.00049371346 -0.0011773534 -2314.5916 0 395830 -2314.5916 -2314.5916 -0.0026635832 -0.0034710115 -0.0029648299 -0.0015549081 -2314.5916 0 Loop time of 1.27215 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.43059613 -2314.59156042 -2314.59156042 Force two-norm initial, final = 25.3647 1.5635e-05 Force max component initial, final = 24.3049 3.75372e-06 Final line search alpha, max atom move = 1 3.75372e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83667 | 0.83667 | 0.83667 | 0.0 | 65.77 Neigh | 0.28646 | 0.28646 | 0.28646 | 0.0 | 22.52 Comm | 0.053615 | 0.053615 | 0.053615 | 0.0 | 4.21 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.05 Other | | 0.09463 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 313 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395830 -2313.0555 -2313.0555 7198.6876 -1328.7282 1058.8894 21865.902 -2313.0555 0 395900 -2313.2041 -2313.2041 327.95336 508.13412 81.237807 394.48816 -2313.2041 0 396000 -2313.2061 -2313.2061 -19.386432 -52.71886 35.907371 -41.347807 -2313.2061 0 396100 -2313.2061 -2313.2061 13.302806 -41.215608 58.542912 22.581116 -2313.2061 0 396200 -2313.2061 -2313.2061 -3.7748461 7.1991711 -12.705949 -5.8177605 -2313.2061 0 396300 -2313.2061 -2313.2061 -3.8579987 -1.9698158 -7.0335427 -2.5706375 -2313.2061 0 396382 -2313.2061 -2313.2061 0.010405724 -0.079922322 0.17394921 -0.062809718 -2313.2061 0 Loop time of 1.02383 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.05548084 -2313.20611016 -2313.20611016 Force two-norm initial, final = 24.6824 0.000223412 Force max component initial, final = 23.644 0.000188173 Final line search alpha, max atom move = 1 0.000188173 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61656 | 0.61656 | 0.61656 | 0.0 | 60.22 Neigh | 0.28993 | 0.28993 | 0.28993 | 0.0 | 28.32 Comm | 0.046319 | 0.046319 | 0.046319 | 0.0 | 4.52 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.05 Other | | 0.07043 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 319 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396382 -2311.8316 -2311.8316 6591.6342 -1457.3415 969.10933 20263.135 -2311.8316 0 396400 -2311.9418 -2311.9418 -32.819358 -600.5783 -73.630751 575.75098 -2311.9418 0 396500 -2311.958 -2311.958 18.373264 10.294208 66.339261 -21.513676 -2311.958 0 396600 -2311.9582 -2311.9582 3.5279919 4.742676 7.1255376 -1.284238 -2311.9582 0 396700 -2311.9582 -2311.9582 5.8076003 2.3699112 9.4779281 5.5749617 -2311.9582 0 396800 -2311.9582 -2311.9582 0.71730761 0.89710784 0.360997 0.89381798 -2311.9582 0 396900 -2311.9582 -2311.9582 0.15030834 0.13866941 0.26330139 0.048954227 -2311.9582 0 396943 -2311.9582 -2311.9582 -0.0064471987 -0.0096256277 -0.0056160549 -0.0040999136 -2311.9582 0 Loop time of 0.96646 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.83162502 -2311.95823855 -2311.95823855 Force two-norm initial, final = 22.8591 1.29925e-05 Force max component initial, final = 21.9214 1.04189e-05 Final line search alpha, max atom move = 1 1.04189e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63028 | 0.63028 | 0.63028 | 0.0 | 65.21 Neigh | 0.22357 | 0.22357 | 0.22357 | 0.0 | 23.13 Comm | 0.040936 | 0.040936 | 0.040936 | 0.0 | 4.24 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.05 Other | | 0.07106 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59567 ave 59567 max 59567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59567 Ave neighs/atom = 513.509 Neighbor list builds = 247 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396943 -2310.7845 -2310.7845 5655.4022 -1445.4239 940.95878 17470.672 -2310.7845 0 397000 -2310.8785 -2310.8785 -718.26534 -2294.8237 -88.757304 228.78503 -2310.8785 0 397100 -2310.8811 -2310.8811 35.654088 0.18793908 83.715143 23.059182 -2310.8811 0 397200 -2310.8812 -2310.8812 -8.4185486 -21.965289 -24.804344 21.513987 -2310.8812 0 397300 -2310.8812 -2310.8812 -5.100517 14.707186 -16.384388 -13.62435 -2310.8812 0 397400 -2310.8812 -2310.8812 3.7176061 1.1765638 5.917141 4.0591134 -2310.8812 0 397500 -2310.8812 -2310.8812 -0.29127795 -0.37002726 -0.14974684 -0.35405976 -2310.8812 0 397534 -2310.8812 -2310.8812 -0.070469572 0.091570549 -0.34641732 0.043438051 -2310.8812 0 Loop time of 0.988405 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 = -2310.78448662 -2310.88116822 -2310.88116822 Force two-norm initial, final = 19.7395 0.000402638 Force max component initial, final = 18.9089 0.000375071 Final line search alpha, max atom move = 1 0.000375071 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66057 | 0.66057 | 0.66057 | 0.0 | 66.83 Neigh | 0.21217 | 0.21217 | 0.21217 | 0.0 | 21.47 Comm | 0.041 | 0.041 | 0.041 | 0.0 | 4.15 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.05 Other | | 0.07404 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59631 ave 59631 max 59631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59631 Ave neighs/atom = 514.06 Neighbor list builds = 234 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397534 -2309.9195 -2309.9195 4707.0061 -1349.5421 825.08261 14645.478 -2309.9195 0 397600 -2309.9861 -2309.9861 -59.920068 -87.679217 -71.151574 -20.929414 -2309.9861 0 397700 -2309.9873 -2309.9873 -55.080341 -116.87118 46.078643 -94.44849 -2309.9873 0 397800 -2309.9873 -2309.9873 -26.604382 6.8284908 -79.770943 -6.870695 -2309.9873 0 397900 -2309.9873 -2309.9873 4.3816493 9.3875086 3.5379622 0.2194771 -2309.9873 0 398000 -2309.9873 -2309.9873 -1.9721305 -4.1766326 2.7936946 -4.5334536 -2309.9873 0 398100 -2309.9873 -2309.9873 0.09420049 0.051623651 0.054376735 0.17660108 -2309.9873 0 398200 -2309.9873 -2309.9873 0.03041846 -0.10508473 0.01526592 0.18107419 -2309.9873 0 398300 -2309.9873 -2309.9873 0.00068399181 0.00094268967 0.00076081952 0.00034846623 -2309.9873 0 398369 -2309.9873 -2309.9873 -1.8661603e-06 -1.2203397e-05 1.0401831e-05 -3.7969152e-06 -2309.9873 0 Loop time of 1.2942 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 = -2309.91946499 -2309.98734255 -2309.98734255 Force two-norm initial, final = 16.5538 3.52477e-08 Force max component initial, final = 15.8576 1.32186e-08 Final line search alpha, max atom move = 1 1.32186e-08 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93351 | 0.93351 | 0.93351 | 0.0 | 72.13 Neigh | 0.20508 | 0.20508 | 0.20508 | 0.0 | 15.85 Comm | 0.051188 | 0.051188 | 0.051188 | 0.0 | 3.96 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.05 Other | | 0.1036 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 226 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398369 -2309.2331 -2309.2331 3730.8583 -1081.6474 600.46699 11673.755 -2309.2331 0 398400 -2309.274 -2309.274 13.717853 -259.7348 131.94784 168.94052 -2309.274 0 398500 -2309.2766 -2309.2766 71.134833 181.48745 104.69092 -72.773868 -2309.2766 0 398600 -2309.2767 -2309.2767 19.209261 32.4835 7.1736312 17.970653 -2309.2767 0 398700 -2309.2767 -2309.2767 -1.4655129 -1.4847094 2.5198354 -5.4316646 -2309.2767 0 398800 -2309.2767 -2309.2767 -0.078770323 0.098755589 -0.48539902 0.15033246 -2309.2767 0 398900 -2309.2767 -2309.2767 -0.1724269 -0.28052303 0.12413292 -0.36089058 -2309.2767 0 399000 -2309.2767 -2309.2767 0.65234102 0.58908471 1.2557016 0.1122367 -2309.2767 0 399100 -2309.2767 -2309.2767 0.14519246 0.15072684 0.41528424 -0.13043369 -2309.2767 0 399102 -2309.2767 -2309.2767 0.0098927237 0.094315668 -0.046940447 -0.017697049 -2309.2767 0 Loop time of 1.11497 on 1 procs for 733 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.23313246 -2309.27667662 -2309.27667662 Force two-norm initial, final = 13.1881 0.000136282 Force max component initial, final = 12.6443 0.000102189 Final line search alpha, max atom move = 1 0.000102189 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81978 | 0.81978 | 0.81978 | 0.0 | 73.52 Neigh | 0.1596 | 0.1596 | 0.1596 | 0.0 | 14.31 Comm | 0.043652 | 0.043652 | 0.043652 | 0.0 | 3.92 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.05 Other | | 0.09118 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 176 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 : 399102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399102 -2308.7225 -2308.7225 2699.8996 -972.58478 409.24004 8663.0436 -2308.7225 0 399200 -2308.7468 -2308.7468 10.026106 -49.800552 144.29428 -64.415413 -2308.7468 0 399300 -2308.7469 -2308.7469 -3.89137 -3.6373629 1.426317 -9.4630641 -2308.7469 0 399400 -2308.7469 -2308.7469 -9.1298124 6.9187561 -11.984992 -22.323202 -2308.7469 0 399500 -2308.7469 -2308.7469 0.51286008 -5.4205774 1.6344653 5.3246923 -2308.7469 0 399600 -2308.7469 -2308.7469 -0.53856653 -0.53674206 0.16517873 -1.2441363 -2308.7469 0 399700 -2308.7469 -2308.7469 0.00059773354 0.010938423 -0.013949025 0.004803802 -2308.7469 0 399800 -2308.7469 -2308.7469 -0.00068720001 0.020637176 -0.012824904 -0.0098738723 -2308.7469 0 399900 -2308.7469 -2308.7469 -2.3630672e-06 3.2343906e-05 -1.2726224e-06 -3.8160485e-05 -2308.7469 0 400000 -2308.7469 -2308.7469 -1.4787664e-07 5.0258994e-08 -8.5124243e-08 -4.0876467e-07 -2308.7469 0 400022 -2308.7469 -2308.7469 -4.9442674e-08 -1.5577799e-08 -4.697884e-08 -8.5771384e-08 -2308.7469 0 Loop time of 1.39121 on 1 procs for 920 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.72252697 -2308.74688071 -2308.74688071 Force two-norm initial, final = 9.80234 1.40415e-10 Force max component initial, final = 9.38593 9.29282e-11 Final line search alpha, max atom move = 1 9.29282e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0266 | 1.0266 | 1.0266 | 0.0 | 73.79 Neigh | 0.1951 | 0.1951 | 0.1951 | 0.0 | 14.02 Comm | 0.054333 | 0.054333 | 0.054333 | 0.0 | 3.91 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.05 Other | | 0.1143 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 214 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 : 400022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400022 -2308.3833 -2308.3833 1801.4109 -646.27902 290.91017 5759.6014 -2308.3833 0 400100 -2308.394 -2308.394 15.474034 -37.232551 29.616664 54.037988 -2308.394 0 400200 -2308.3941 -2308.3941 2.2295841 1.08311 8.3203059 -2.7146636 -2308.3941 0 400300 -2308.3942 -2308.3942 17.36031 21.00741 18.591574 12.481948 -2308.3942 0 400400 -2308.3942 -2308.3942 3.3149703 8.0449573 -3.191602 5.0915557 -2308.3942 0 400500 -2308.3942 -2308.3942 -0.42448568 0.17531802 -1.3223313 -0.12644376 -2308.3942 0 400600 -2308.3942 -2308.3942 -0.044717599 -0.012097123 0.0099432188 -0.13199889 -2308.3942 0 400700 -2308.3942 -2308.3942 -0.0025847895 -0.10062604 0.047613877 0.045257796 -2308.3942 0 400800 -2308.3942 -2308.3942 1.1537714e-05 4.5420492e-05 2.5551164e-05 -3.6358516e-05 -2308.3942 0 400887 -2308.3942 -2308.3942 -5.6993518e-08 4.4097181e-07 -6.3934344e-07 2.7391078e-08 -2308.3942 0 Loop time of 1.26368 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.38325516 -2308.39415145 -2308.39415145 Force two-norm initial, final = 6.51609 1.3667e-09 Force max component initial, final = 6.24152 6.92929e-10 Final line search alpha, max atom move = 1 6.92929e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9646 | 0.9646 | 0.9646 | 0.0 | 76.33 Neigh | 0.14099 | 0.14099 | 0.14099 | 0.0 | 11.16 Comm | 0.048845 | 0.048845 | 0.048845 | 0.0 | 3.87 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.06 Other | | 0.1083 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59472 ave 59472 max 59472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59472 Ave neighs/atom = 512.69 Neighbor list builds = 154 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400887 -2308.2123 -2308.2123 1002.2355 -184.88384 184.07491 3007.5155 -2308.2123 0 400900 -2308.2146 -2308.2146 -105.6632 -126.20256 -134.47875 -56.308297 -2308.2146 0 401000 -2308.2152 -2308.2152 -49.232709 0.11562549 -83.188911 -64.624842 -2308.2152 0 401100 -2308.2152 -2308.2152 -2.2565243 -30.858637 32.649775 -8.5607111 -2308.2152 0 401200 -2308.2152 -2308.2152 5.6048341 6.9911537 4.1892309 5.6341177 -2308.2152 0 401300 -2308.2152 -2308.2152 -0.18482229 -0.038086554 -0.060549105 -0.45583122 -2308.2152 0 401400 -2308.2152 -2308.2152 -0.065221736 -0.053431624 0.012505171 -0.15473875 -2308.2152 0 401500 -2308.2152 -2308.2152 -0.11922466 0.038819756 -0.24547119 -0.15102255 -2308.2152 0 401507 -2308.2152 -2308.2152 0.15276469 -0.0017453114 0.37235734 0.087682047 -2308.2152 0 Loop time of 0.950283 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.2123077 -2308.21521212 -2308.21521212 Force two-norm initial, final = 3.38394 0.000436648 Force max component initial, final = 3.25963 0.000403601 Final line search alpha, max atom move = 1 0.000403601 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6916 | 0.6916 | 0.6916 | 0.0 | 72.78 Neigh | 0.14182 | 0.14182 | 0.14182 | 0.0 | 14.92 Comm | 0.037988 | 0.037988 | 0.037988 | 0.0 | 4.00 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.06 Other | | 0.0782 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401507 -2308.2079 -2308.2079 -11.678694 -76.982554 -8.9966448 50.943118 -2308.2079 0 401596 -2308.2079 -2308.2079 0.38093523 0.51276905 0.45226866 0.17776798 -2308.2079 0 Loop time of 0.120214 on 1 procs for 89 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.20786028 -2308.20786419 -2308.20786419 Force two-norm initial, final = 0.106899 0.00109571 Force max component initial, final = 0.0834425 0.000555799 Final line search alpha, max atom move = 1 0.000555799 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097279 | 0.097279 | 0.097279 | 0.0 | 80.92 Neigh | 0.0072105 | 0.0072105 | 0.0072105 | 0.0 | 6.00 Comm | 0.0045342 | 0.0045342 | 0.0045342 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.06 Other | | 0.01112 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59431 ave 59431 max 59431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59431 Ave neighs/atom = 512.336 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 : 401596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401596 -2308.3704 -2308.3704 -743.71488 386.70952 -89.52704 -2528.3271 -2308.3704 0 401600 -2308.3717 -2308.3717 1210.0383 1457.7843 2424.0325 -251.70179 -2308.3717 0 401700 -2308.3726 -2308.3726 -68.241073 -150.96613 -26.06024 -27.696845 -2308.3726 0 401800 -2308.3727 -2308.3727 -6.1828663 -11.659437 -1.5610726 -5.3280897 -2308.3727 0 401900 -2308.3727 -2308.3727 -0.19626966 0.23974485 -0.65814685 -0.17040699 -2308.3727 0 402000 -2308.3727 -2308.3727 0.036805606 0.092333646 -0.37265008 0.39073325 -2308.3727 0 402100 -2308.3727 -2308.3727 0.0041469581 0.031990533 0.088137292 -0.10768695 -2308.3727 0 402143 -2308.3727 -2308.3727 -0.0010956784 -0.021774771 0.067416263 -0.048928527 -2308.3727 0 Loop time of 0.833629 on 1 procs for 547 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.37043332 -2308.37267446 -2308.37267446 Force two-norm initial, final = 2.87464 0.000121601 Force max component initial, final = 2.74049 7.30692e-05 Final line search alpha, max atom move = 1 7.30692e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59757 | 0.59757 | 0.59757 | 0.0 | 71.68 Neigh | 0.13335 | 0.13335 | 0.13335 | 0.0 | 16.00 Comm | 0.03382 | 0.03382 | 0.03382 | 0.0 | 4.06 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.06 Other | | 0.06829 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 148 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402143 -2308.7005 -2308.7005 -1628.653 577.27605 -259.49109 -5203.744 -2308.7005 0 402200 -2308.7097 -2308.7097 42.518665 7.3805286 84.489245 35.686221 -2308.7097 0 402300 -2308.71 -2308.71 -33.958423 -12.612838 40.501478 -129.76391 -2308.71 0 402400 -2308.7101 -2308.7101 -7.8384582 -3.4860035 -13.0117 -7.0176713 -2308.7101 0 402500 -2308.7101 -2308.7101 0.52828433 0.77496845 0.7938255 0.016059048 -2308.7101 0 402600 -2308.7101 -2308.7101 0.053180621 0.035777455 0.10482088 0.018943534 -2308.7101 0 402619 -2308.7101 -2308.7101 0.0033680668 0.027891964 0.026852168 -0.044639932 -2308.7101 0 Loop time of 0.763102 on 1 procs for 476 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.70051773 -2308.71005721 -2308.71005721 Force two-norm initial, final = 5.8853 6.44644e-05 Force max component initial, final = 5.64005 4.83828e-05 Final line search alpha, max atom move = 1 4.83828e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52056 | 0.52056 | 0.52056 | 0.0 | 68.22 Neigh | 0.15105 | 0.15105 | 0.15105 | 0.0 | 19.79 Comm | 0.031632 | 0.031632 | 0.031632 | 0.0 | 4.15 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.05 Other | | 0.05936 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 168 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402619 -2309.2016 -2309.2016 -2446.2918 793.45296 -367.91133 -7764.417 -2309.2016 0 402700 -2309.2229 -2309.2229 71.697214 -496.4148 765.43663 -53.930179 -2309.2229 0 402800 -2309.2233 -2309.2233 -3.6138182 -3.7373843 -6.2767033 -0.82736689 -2309.2233 0 402900 -2309.2233 -2309.2233 4.9658054 -2.110052 8.0612867 8.9461816 -2309.2233 0 403000 -2309.2233 -2309.2233 0.44170076 1.7789288 0.90270795 -1.3565345 -2309.2233 0 403100 -2309.2233 -2309.2233 0.49273698 1.0525409 0.1788658 0.24680421 -2309.2233 0 403200 -2309.2233 -2309.2233 -0.065473831 0.013577184 0.073602915 -0.28360159 -2309.2233 0 403300 -2309.2233 -2309.2233 -0.052904813 0.0063395513 -0.15358413 -0.011469858 -2309.2233 0 403400 -2309.2233 -2309.2233 -0.0092187103 -0.051130833 0.10184189 -0.078367185 -2309.2233 0 403474 -2309.2233 -2309.2233 -0.015860814 -0.02183146 -0.014762426 -0.010988557 -2309.2233 0 Loop time of 1.28719 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.20162517 -2309.2233072 -2309.2233072 Force two-norm initial, final = 8.774 4.4374e-05 Force max component initial, final = 8.41428 2.36533e-05 Final line search alpha, max atom move = 1 2.36533e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93528 | 0.93528 | 0.93528 | 0.0 | 72.66 Neigh | 0.19268 | 0.19268 | 0.19268 | 0.0 | 14.97 Comm | 0.051872 | 0.051872 | 0.051872 | 0.0 | 4.03 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.06 Other | | 0.1064 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59535 ave 59535 max 59535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59535 Ave neighs/atom = 513.233 Neighbor list builds = 214 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403474 -2309.8781 -2309.8781 -3283.294 919.77434 -519.29708 -10250.359 -2309.8781 0 403500 -2309.9121 -2309.9121 1209.2793 806.13323 1211.3124 1610.3922 -2309.9121 0 403600 -2309.9166 -2309.9166 5.206685 39.096911 6.7669394 -30.243796 -2309.9166 0 403700 -2309.9167 -2309.9167 -1.7380836 9.3078465 5.8120812 -20.334178 -2309.9167 0 403800 -2309.9167 -2309.9167 -5.3295741 3.6687434 -7.8034709 -11.853995 -2309.9167 0 403900 -2309.9167 -2309.9167 -0.021203269 0.18236817 -0.02830231 -0.21767567 -2309.9167 0 404000 -2309.9167 -2309.9167 -0.10294413 -0.10377307 0.42193437 -0.62699371 -2309.9167 0 404100 -2309.9167 -2309.9167 -0.010165 0.030814409 -0.027918489 -0.03339092 -2309.9167 0 404200 -2309.9167 -2309.9167 -0.0052611893 0.0049598816 -0.0015837092 -0.01915974 -2309.9167 0 404300 -2309.9167 -2309.9167 -0.00013733277 -0.00014053534 -0.00031684762 4.5384654e-05 -2309.9167 0 404390 -2309.9167 -2309.9167 -1.7491888e-07 9.2923499e-08 -2.7479989e-07 -3.4288023e-07 -2309.9167 0 Loop time of 1.37216 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.87810069 -2309.91669903 -2309.91669903 Force two-norm initial, final = 11.5741 5.14295e-10 Force max component initial, final = 11.106 3.71502e-10 Final line search alpha, max atom move = 1 3.71502e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 72.98 Neigh | 0.20146 | 0.20146 | 0.20146 | 0.0 | 14.68 Comm | 0.054606 | 0.054606 | 0.054606 | 0.0 | 3.98 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.06 Other | | 0.1137 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 224 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404390 -2310.7334 -2310.7334 -4097.2483 1092.3459 -694.15759 -12689.933 -2310.7334 0 404400 -2310.7801 -2310.7801 2443.6894 3160.403 -731.96179 4902.6269 -2310.7801 0 404500 -2310.7931 -2310.7931 -72.304113 -100.92698 189.87868 -305.86405 -2310.7931 0 404600 -2310.7934 -2310.7934 2.8393685 1.0238409 3.1554761 4.3387885 -2310.7934 0 404700 -2310.7934 -2310.7934 -10.262945 9.6784725 -4.3330202 -36.134287 -2310.7934 0 404800 -2310.7934 -2310.7934 -0.24038347 -0.74742935 -0.13246733 0.15874626 -2310.7934 0 404900 -2310.7934 -2310.7934 -0.089747256 0.11410459 -0.35720961 -0.026136743 -2310.7934 0 405000 -2310.7934 -2310.7934 -0.038050598 -0.059656602 -0.015353092 -0.039142101 -2310.7934 0 405021 -2310.7934 -2310.7934 0.040488537 -0.003023922 0.030324662 0.09416487 -2310.7934 0 Loop time of 1.0132 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 = -2310.73341554 -2310.79341704 -2310.79341704 Force two-norm initial, final = 14.325 0.000140549 Force max component initial, final = 13.7454 0.000101998 Final line search alpha, max atom move = 1 0.000101998 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69077 | 0.69077 | 0.69077 | 0.0 | 68.18 Neigh | 0.20134 | 0.20134 | 0.20134 | 0.0 | 19.87 Comm | 0.041821 | 0.041821 | 0.041821 | 0.0 | 4.13 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.05 Other | | 0.07859 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 224 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405021 -2311.7686 -2311.7686 -4836.7975 1127.2928 -807.20073 -14830.484 -2311.7686 0 405100 -2311.8517 -2311.8517 -311.20036 171.44301 -958.20662 -146.83747 -2311.8517 0 405200 -2311.8533 -2311.8533 -0.23027581 -0.41164188 8.5260293 -8.8052149 -2311.8533 0 405300 -2311.8533 -2311.8533 -18.558045 -4.9823345 -35.644063 -15.047737 -2311.8533 0 405400 -2311.8533 -2311.8533 8.7701477 7.2175313 5.0407319 14.05218 -2311.8533 0 405500 -2311.8533 -2311.8533 0.57914595 4.1600214 -0.40932439 -2.0132591 -2311.8533 0 405600 -2311.8533 -2311.8533 -0.13948448 -0.34693278 -0.0036129137 -0.06790774 -2311.8533 0 405637 -2311.8533 -2311.8533 0.10979535 -0.19399652 -0.02300479 0.54638734 -2311.8533 0 Loop time of 1.01894 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.76864877 -2311.85329781 -2311.85329781 Force two-norm initial, final = 16.7379 0.00063115 Force max component initial, final = 16.0585 0.000591639 Final line search alpha, max atom move = 1 0.000591639 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67695 | 0.67695 | 0.67695 | 0.0 | 66.44 Neigh | 0.22011 | 0.22011 | 0.22011 | 0.0 | 21.60 Comm | 0.043441 | 0.043441 | 0.043441 | 0.0 | 4.26 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.05 Other | | 0.07777 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 244 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405637 -2312.9752 -2312.9752 -5479.4733 1163.8733 -884.71925 -16717.574 -2312.9752 0 405700 -2313.0815 -2313.0815 -211.65036 606.10719 -694.08086 -546.9774 -2313.0815 0 405800 -2313.0846 -2313.0846 -59.78846 157.89779 -160.6935 -176.56967 -2313.0846 0 405900 -2313.0848 -2313.0848 -21.431891 -10.955268 -104.23105 50.890648 -2313.0848 0 406000 -2313.0848 -2313.0848 2.1470961 1.9836539 1.5155984 2.9420359 -2313.0848 0 406100 -2313.0848 -2313.0848 -5.9320952 -9.5428218 -1.1556825 -7.0977813 -2313.0848 0 406200 -2313.0848 -2313.0848 1.588682 1.3439816 2.0507606 1.3713038 -2313.0848 0 406300 -2313.0848 -2313.0848 0.31787024 0.2305849 0.080229983 0.64279584 -2313.0848 0 406332 -2313.0848 -2313.0848 0.0542398 0.058437263 0.090325809 0.013956328 -2313.0848 0 Loop time of 1.15067 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 = -2312.97524292 -2313.08478998 -2313.08478998 Force two-norm initial, final = 18.8648 0.000145403 Force max component initial, final = 18.0946 9.77271e-05 Final line search alpha, max atom move = 1 9.77271e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76432 | 0.76432 | 0.76432 | 0.0 | 66.42 Neigh | 0.24742 | 0.24742 | 0.24742 | 0.0 | 21.50 Comm | 0.049095 | 0.049095 | 0.049095 | 0.0 | 4.27 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.05 Other | | 0.0891 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 272 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406332 -2314.3262 -2314.3262 -5951.7231 1100.4005 -877.00934 -18078.561 -2314.3262 0 406400 -2314.4526 -2314.4526 56.56973 279.53002 -184.71205 74.891224 -2314.4526 0 406500 -2314.457 -2314.457 -46.53082 -36.894393 6.3383827 -109.03645 -2314.457 0 406600 -2314.457 -2314.457 -63.741644 -0.97581781 -116.51815 -73.730967 -2314.457 0 406700 -2314.457 -2314.457 -8.9595624 3.4543472 -14.953132 -15.379902 -2314.457 0 406800 -2314.457 -2314.457 -2.1589685 1.0136419 -5.9497286 -1.5408187 -2314.457 0 406900 -2314.457 -2314.457 0.040381672 -0.20164852 -0.048543656 0.3713372 -2314.457 0 407000 -2314.457 -2314.457 0.00069095884 0.010105107 -0.0056364043 -0.0023958258 -2314.457 0 407100 -2314.457 -2314.457 1.0919955e-06 5.5899398e-05 -5.0997551e-05 -1.6258604e-06 -2314.457 0 407131 -2314.457 -2314.457 4.9979665e-06 -8.4714975e-06 9.2430895e-06 1.4222308e-05 -2314.457 0 Loop time of 1.25519 on 1 procs for 799 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.32617765 -2314.4570056 -2314.4570056 Force two-norm initial, final = 20.3937 2.05845e-08 Force max component initial, final = 19.5589 1.53875e-08 Final line search alpha, max atom move = 1 1.53875e-08 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86877 | 0.86877 | 0.86877 | 0.0 | 69.21 Neigh | 0.23251 | 0.23251 | 0.23251 | 0.0 | 18.52 Comm | 0.052558 | 0.052558 | 0.052558 | 0.0 | 4.19 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.05 Other | | 0.1005 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 260 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407131 -2315.7627 -2315.7627 -6114.7861 900.95911 -789.42475 -18455.893 -2315.7627 0 407200 -2315.9001 -2315.9001 505.19962 -627.27382 1181.4255 961.4472 -2315.9001 0 407300 -2315.9028 -2315.9028 40.013823 60.079936 48.896221 11.065312 -2315.9028 0 407400 -2315.9029 -2315.9029 4.7304057 23.555247 -24.90897 15.54494 -2315.9029 0 407500 -2315.9029 -2315.9029 -6.897461 -9.7319816 -1.1224789 -9.8379226 -2315.9029 0 407600 -2315.9029 -2315.9029 -0.11179979 0.093829043 -0.43195653 0.0027281261 -2315.9029 0 407700 -2315.9029 -2315.9029 -0.33095703 -0.010260255 0.16867939 -1.1512902 -2315.9029 0 407703 -2315.9029 -2315.9029 0.20481483 1.0579569 -0.71706591 0.27355344 -2315.9029 0 Loop time of 0.999905 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 = -2315.76268515 -2315.90293321 -2315.90293321 Force two-norm initial, final = 20.8221 0.00145488 Force max component initial, final = 19.9575 0.00114335 Final line search alpha, max atom move = 1 0.00114335 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62429 | 0.62429 | 0.62429 | 0.0 | 62.43 Neigh | 0.2578 | 0.2578 | 0.2578 | 0.0 | 25.78 Comm | 0.044204 | 0.044204 | 0.044204 | 0.0 | 4.42 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.05 Other | | 0.07299 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 286 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407703 -2317.1767 -2317.1767 -5875.6095 490.05965 -544.46032 -17572.428 -2317.1767 0 407800 -2317.3045 -2317.3045 -528.93952 -723.46782 -121.38872 -741.96203 -2317.3045 0 407900 -2317.3054 -2317.3054 -19.202032 -35.522104 0.079020345 -22.163012 -2317.3054 0 408000 -2317.3054 -2317.3054 -9.9782201 -32.97379 -21.149839 24.188968 -2317.3054 0 408100 -2317.3054 -2317.3054 -18.414024 -58.834073 8.6169734 -5.0249719 -2317.3054 0 408200 -2317.3054 -2317.3054 0.13608563 0.2307608 -0.17857528 0.35607138 -2317.3054 0 408300 -2317.3054 -2317.3054 -0.19647754 -0.21166625 0.70451944 -1.0822858 -2317.3054 0 408400 -2317.3054 -2317.3054 -0.02244408 -0.11304456 0.03951834 0.0061939833 -2317.3054 0 408500 -2317.3054 -2317.3054 0.013407609 -0.089524844 0.083262076 0.046485595 -2317.3054 0 408600 -2317.3054 -2317.3054 -0.012159805 -0.0016936656 -0.0090029881 -0.025782761 -2317.3054 0 408700 -2317.3054 -2317.3054 -0.00043670511 -0.0011608549 -0.00058747419 0.00043821377 -2317.3054 0 408800 -2317.3054 -2317.3054 7.1392522e-06 5.9304354e-06 6.9978144e-06 8.4895067e-06 -2317.3054 0 408883 -2317.3054 -2317.3054 1.6471841e-06 3.0509463e-06 1.4541757e-06 4.3643017e-07 -2317.3054 0 Loop time of 1.72692 on 1 procs for 1180 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.17668917 -2317.30539379 -2317.30539379 Force two-norm initial, final = 19.8141 3.68486e-09 Force max component initial, final = 18.9931 3.2957e-09 Final line search alpha, max atom move = 1 3.2957e-09 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2855 | 1.2855 | 1.2855 | 0.0 | 74.44 Neigh | 0.22548 | 0.22548 | 0.22548 | 0.0 | 13.06 Comm | 0.068102 | 0.068102 | 0.068102 | 0.0 | 3.94 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.06 Other | | 0.1466 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 252 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408883 -2318.3979 -2318.3979 -5065.3106 -105.68283 -203.27685 -14886.972 -2318.3979 0 408900 -2318.4744 -2318.4744 -1543.4779 -2712.5619 522.93411 -2440.806 -2318.4744 0 409000 -2318.4885 -2318.4885 -921.64776 -885.76345 -978.82469 -900.35514 -2318.4885 0 409100 -2318.4888 -2318.4888 12.713554 40.759522 9.3498626 -11.968723 -2318.4888 0 409200 -2318.4888 -2318.4888 -3.829046 -3.6327549 -7.1022148 -0.75216821 -2318.4888 0 409300 -2318.4888 -2318.4888 1.3862864 1.4591953 0.86046552 1.8391983 -2318.4888 0 409400 -2318.4888 -2318.4888 0.67917081 1.7129386 -0.19386191 0.51843573 -2318.4888 0 409500 -2318.4888 -2318.4888 -1.2431147 -0.68670925 -0.39725592 -2.6453788 -2318.4888 0 409600 -2318.4888 -2318.4888 0.082754006 -0.049425971 0.32582183 -0.02813384 -2318.4888 0 409700 -2318.4888 -2318.4888 -0.0020790335 -0.0026059138 -0.0016885624 -0.0019426244 -2318.4888 0 409800 -2318.4888 -2318.4888 -3.1569926e-05 8.6768395e-06 0.0002119979 -0.00031538452 -2318.4888 0 409900 -2318.4888 -2318.4888 -7.3049193e-06 -2.7016847e-06 -1.0660107e-05 -8.5529664e-06 -2318.4888 0 409938 -2318.4888 -2318.4888 7.5305065e-07 -2.5532541e-06 -1.2350985e-07 4.9359159e-06 -2318.4888 0 Loop time of 1.58772 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.39791598 -2318.48877761 -2318.48877761 Force two-norm initial, final = 16.7715 6.03921e-09 Force max component initial, final = 16.0833 5.33301e-09 Final line search alpha, max atom move = 1 5.33301e-09 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1733 | 1.1733 | 1.1733 | 0.0 | 73.90 Neigh | 0.2193 | 0.2193 | 0.2193 | 0.0 | 13.81 Comm | 0.062543 | 0.062543 | 0.062543 | 0.0 | 3.94 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.06 Other | | 0.1315 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 245 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409938 -2319.2096 -2319.2096 -3292.7266 -656.67109 322.42596 -9543.9346 -2319.2096 0 410000 -2319.2458 -2319.2458 -65.024589 109.07099 -345.75439 41.609632 -2319.2458 0 410100 -2319.2467 -2319.2467 -87.554208 -46.001425 -253.06677 36.405574 -2319.2467 0 410200 -2319.2467 -2319.2467 -4.5731995 -3.2036333 3.9628618 -14.478827 -2319.2467 0 410300 -2319.2467 -2319.2467 0.43688584 -1.8849197 -1.2839171 4.4794943 -2319.2467 0 410400 -2319.2467 -2319.2467 1.2032335 -1.7335987 3.8474808 1.4958183 -2319.2467 0 410500 -2319.2467 -2319.2467 0.23546246 -0.20216569 0.31111667 0.59743641 -2319.2467 0 410600 -2319.2467 -2319.2467 -0.13515907 -3.4563422 3.8200139 -0.76914887 -2319.2467 0 410700 -2319.2467 -2319.2467 0.086946181 -0.016664133 0.24426337 0.033239303 -2319.2467 0 410800 -2319.2467 -2319.2467 0.00027132062 0.00035886076 0.0030653329 -0.0026102318 -2319.2467 0 410900 -2319.2467 -2319.2467 0.00031298886 0.00077788578 0.0003665395 -0.00020545872 -2319.2467 0 411000 -2319.2467 -2319.2467 3.6383296e-05 3.2615688e-05 3.6551239e-05 3.9982961e-05 -2319.2467 0 411030 -2319.2467 -2319.2467 9.640024e-06 1.1890399e-05 9.6264529e-06 7.4032198e-06 -2319.2467 0 Loop time of 1.59151 on 1 procs for 1092 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.20963143 -2319.24672266 -2319.24672266 Force two-norm initial, final = 10.7922 1.94067e-08 Force max component initial, final = 10.3072 1.28378e-08 Final line search alpha, max atom move = 1 1.28378e-08 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1877 | 1.1877 | 1.1877 | 0.0 | 74.63 Neigh | 0.20506 | 0.20506 | 0.20506 | 0.0 | 12.88 Comm | 0.062681 | 0.062681 | 0.062681 | 0.0 | 3.94 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.06 Other | | 0.1349 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 229 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411030 -2319.4234 -2319.4234 -844.82541 -1328.5982 1065.7297 -2271.6077 -2319.4234 0 411100 -2319.4254 -2319.4254 134.25536 186.36131 194.72431 21.680457 -2319.4254 0 411200 -2319.4254 -2319.4254 -12.842115 -46.091162 34.993186 -27.428369 -2319.4254 0 411300 -2319.4255 -2319.4255 -3.6853887 -13.779285 -5.5618339 8.2849527 -2319.4255 0 411400 -2319.4255 -2319.4255 0.020133832 2.5906908 -1.3348166 -1.1954727 -2319.4255 0 411500 -2319.4255 -2319.4255 0.011834073 0.025173661 -0.015985445 0.026314003 -2319.4255 0 411600 -2319.4255 -2319.4255 0.0023188146 -0.00264325 0.0072837563 0.0023159375 -2319.4255 0 411700 -2319.4255 -2319.4255 0.0044748973 0.0077688981 0.0024167939 0.0032389999 -2319.4255 0 411800 -2319.4255 -2319.4255 6.0041634e-08 2.3634957e-07 -1.1375062e-07 5.752596e-08 -2319.4255 0 411873 -2319.4255 -2319.4255 5.7646605e-08 9.6571482e-09 1.2629155e-07 3.6991116e-08 -2319.4255 0 Loop time of 1.25765 on 1 procs for 843 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.42337711 -2319.42545236 -2319.42545236 Force two-norm initial, final = 3.15468 1.73736e-10 Force max component initial, final = 2.45273 1.36347e-10 Final line search alpha, max atom move = 1 1.36347e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91609 | 0.91609 | 0.91609 | 0.0 | 72.84 Neigh | 0.18581 | 0.18581 | 0.18581 | 0.0 | 14.77 Comm | 0.05036 | 0.05036 | 0.05036 | 0.0 | 4.00 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.06 Other | | 0.1045 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 206 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411873 -2319.0052 -2319.0052 1778.1195 -2026.5344 1860.3587 5500.5342 -2319.0052 0 411900 -2319.0157 -2319.0157 -327.38721 -603.42863 -239.83143 -138.90156 -2319.0157 0 412000 -2319.0169 -2319.0169 -23.181203 -9.5613428 -77.370426 17.388159 -2319.0169 0 412100 -2319.0169 -2319.0169 2.5452537 9.5969904 3.4184494 -5.3796787 -2319.0169 0 412200 -2319.0169 -2319.0169 3.1996026 -4.504006 6.4639598 7.6388541 -2319.0169 0 412300 -2319.0169 -2319.0169 -0.037941767 -0.085904679 -0.046341441 0.01842082 -2319.0169 0 412400 -2319.0169 -2319.0169 -0.065899502 -0.12049064 -0.064199111 -0.01300875 -2319.0169 0 412500 -2319.0169 -2319.0169 -0.049193636 -0.045623689 -0.040430716 -0.061526502 -2319.0169 0 412600 -2319.0169 -2319.0169 -0.00017453162 -0.00036446484 -6.5410311e-06 -0.000152589 -2319.0169 0 412607 -2319.0169 -2319.0169 8.4020115e-05 9.1630851e-05 6.5494329e-05 9.4935166e-05 -2319.0169 0 Loop time of 1.08252 on 1 procs for 734 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.00516253 -2319.01694096 -2319.01694096 Force two-norm initial, final = 6.8864 5.12049e-07 Force max component initial, final = 5.9388 1.04696e-07 Final line search alpha, max atom move = 1 1.04696e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79861 | 0.79861 | 0.79861 | 0.0 | 73.77 Neigh | 0.14717 | 0.14717 | 0.14717 | 0.0 | 13.60 Comm | 0.043683 | 0.043683 | 0.043683 | 0.0 | 4.04 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.05 Other | | 0.09229 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 164 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 : 412607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412607 -2318.1068 -2318.1068 4089.0542 -2156.3521 2303.6958 12119.819 -2318.1068 0 412700 -2318.1587 -2318.1587 -107.34285 -37.93478 -116.68397 -167.40979 -2318.1587 0 412800 -2318.1592 -2318.1592 -28.381225 -70.617024 -12.752616 -1.7740345 -2318.1592 0 412900 -2318.1593 -2318.1593 7.422292 13.035334 20.261867 -11.030326 -2318.1593 0 413000 -2318.1593 -2318.1593 0.15231221 -0.098283914 0.88321137 -0.32799083 -2318.1593 0 413100 -2318.1593 -2318.1593 0.46428087 -0.77342318 1.296786 0.8694798 -2318.1593 0 413200 -2318.1593 -2318.1593 -0.078313408 -0.44865953 0.18258491 0.031134393 -2318.1593 0 413300 -2318.1593 -2318.1593 0.32041895 0.45617332 -0.067970351 0.57305387 -2318.1593 0 413400 -2318.1593 -2318.1593 0.0056588585 0.012884509 0.010164686 -0.0060726193 -2318.1593 0 413500 -2318.1593 -2318.1593 -0.000358417 -0.0010266436 -0.0017626486 0.0017140412 -2318.1593 0 413502 -2318.1593 -2318.1593 0.0066049099 0.0085267148 0.01108199 0.00020602483 -2318.1593 0 Loop time of 1.348 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 = -2318.10682562 -2318.1592535 -2318.1592535 Force two-norm initial, final = 14.0876 1.54202e-05 Force max component initial, final = 13.0869 1.19682e-05 Final line search alpha, max atom move = 1 1.19682e-05 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97441 | 0.97441 | 0.97441 | 0.0 | 72.29 Neigh | 0.20506 | 0.20506 | 0.20506 | 0.0 | 15.21 Comm | 0.054993 | 0.054993 | 0.054993 | 0.0 | 4.08 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.06 Other | | 0.1126 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 229 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413502 -2316.9645 -2316.9645 5431.0042 -2395.769 2516.5479 16172.234 -2316.9645 0 413600 -2317.0529 -2317.0529 48.091874 119.29264 -109.95365 134.93663 -2317.0529 0 413700 -2317.0534 -2317.0534 -25.114139 -57.193413 39.076469 -57.225474 -2317.0534 0 413800 -2317.0534 -2317.0534 -1.4830664 -1.4393168 -1.6737493 -1.3361331 -2317.0534 0 413900 -2317.0534 -2317.0534 0.25774638 0.25022847 0.31812868 0.20488198 -2317.0534 0 414000 -2317.0534 -2317.0534 0.025887194 0.029249035 -0.039141882 0.087554428 -2317.0534 0 414019 -2317.0534 -2317.0534 0.00017010734 0.0026906968 0.0089076644 -0.011088039 -2317.0534 0 Loop time of 0.863 on 1 procs for 517 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.9644892 -2317.05341434 -2317.05341434 Force two-norm initial, final = 18.6073 3.66919e-05 Force max component initial, final = 17.4672 1.1975e-05 Final line search alpha, max atom move = 1 1.1975e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5705 | 0.5705 | 0.5705 | 0.0 | 66.11 Neigh | 0.18902 | 0.18902 | 0.18902 | 0.0 | 21.90 Comm | 0.036829 | 0.036829 | 0.036829 | 0.0 | 4.27 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.06 Other | | 0.06607 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 210 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414019 -2316.2213 -2316.2213 3926.9074 856.06955 -407.25155 11331.904 -2316.2213 0 414100 -2316.2647 -2316.2647 -60.459089 120.04095 -71.721063 -229.69715 -2316.2647 0 414200 -2316.2655 -2316.2655 -36.856985 -13.454758 -53.654885 -43.461314 -2316.2655 0 414300 -2316.2655 -2316.2655 4.1218653 1.2973282 3.507601 7.5606666 -2316.2655 0 414400 -2316.2655 -2316.2655 1.5722182 2.7282702 -0.004183346 1.9925678 -2316.2655 0 414500 -2316.2655 -2316.2655 -0.24436861 -0.76739894 3.1279143 -3.0936212 -2316.2655 0 414600 -2316.2655 -2316.2655 0.00054830045 -0.13884043 -0.030065283 0.17055061 -2316.2655 0 414700 -2316.2655 -2316.2655 0.00071737624 0.0014821911 0.001525321 -0.00085538332 -2316.2655 0 414798 -2316.2655 -2316.2655 -7.394962e-08 1.3751461e-06 -1.5112223e-06 -8.5772736e-08 -2316.2655 0 Loop time of 1.18575 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.22128094 -2316.26552726 -2316.26552726 Force two-norm initial, final = 12.8087 2.2839e-09 Force max component initial, final = 12.2434 1.63326e-09 Final line search alpha, max atom move = 1 1.63326e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85479 | 0.85479 | 0.85479 | 0.0 | 72.09 Neigh | 0.18437 | 0.18437 | 0.18437 | 0.0 | 15.55 Comm | 0.047806 | 0.047806 | 0.047806 | 0.0 | 4.03 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.06 Other | | 0.09793 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 205 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414798 -2314.9267 -2314.9267 6123.1417 -2235.9484 2127.9403 18477.433 -2314.9267 0 414800 -2314.9345 -2314.9345 565.95666 2797.3856 2031.2094 -3130.725 -2314.9345 0 414900 -2315.0384 -2315.0384 -966.08074 -1258.7588 -999.16235 -640.32101 -2315.0384 0 415000 -2315.0391 -2315.0391 -4.4809615 6.0564294 -31.225381 11.726067 -2315.0391 0 415100 -2315.0392 -2315.0392 -5.3117473 -6.4172916 -6.3254252 -3.1925252 -2315.0392 0 415200 -2315.0392 -2315.0392 0.74863589 -2.4477473 5.9314206 -1.2377657 -2315.0392 0 415300 -2315.0392 -2315.0392 -4.7954347 6.687487 -13.698445 -7.3753465 -2315.0392 0 415400 -2315.0392 -2315.0392 -0.012966269 -0.053317289 -0.0041680143 0.018586496 -2315.0392 0 415446 -2315.0392 -2315.0392 -0.0022934201 -0.010563573 -0.0081406169 0.01182393 -2315.0392 0 Loop time of 1.0689 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 = -2314.92671135 -2315.03915583 -2315.03915583 Force two-norm initial, final = 21.0854 3.31168e-05 Force max component initial, final = 19.9689 1.27776e-05 Final line search alpha, max atom move = 1 1.27776e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71207 | 0.71207 | 0.71207 | 0.0 | 66.62 Neigh | 0.22901 | 0.22901 | 0.22901 | 0.0 | 21.42 Comm | 0.045343 | 0.045343 | 0.045343 | 0.0 | 4.24 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.05 Other | | 0.08179 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 254 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415446 -2313.7967 -2313.7967 5954.9051 -1885.378 1930.191 17819.902 -2313.7967 0 415500 -2313.894 -2313.894 -538.83894 -515.11243 141.76959 -1243.174 -2313.894 0 415600 -2313.8975 -2313.8975 -16.674808 -13.356757 -13.814822 -22.852843 -2313.8975 0 415700 -2313.8975 -2313.8975 53.196036 37.47431 42.765893 79.347907 -2313.8975 0 415800 -2313.8976 -2313.8976 5.5500069 3.8142987 8.6629414 4.1727806 -2313.8976 0 415900 -2313.8976 -2313.8976 -0.082728261 4.5350264 -2.513268 -2.2699431 -2313.8976 0 416000 -2313.8976 -2313.8976 -2.1618117 -4.3457229 -1.455178 -0.68453438 -2313.8976 0 416100 -2313.8976 -2313.8976 -0.41491723 0.017751137 -0.43729306 -0.82520977 -2313.8976 0 416200 -2313.8976 -2313.8976 -0.093112478 0.48032766 -0.70557263 -0.054092463 -2313.8976 0 416300 -2313.8976 -2313.8976 -0.41649869 -0.40813782 -0.63146509 -0.20989315 -2313.8976 0 416400 -2313.8976 -2313.8976 -0.044313056 -0.037571896 -0.031180372 -0.064186899 -2313.8976 0 416500 -2313.8976 -2313.8976 -0.0087882097 -0.039891893 0.0020765974 0.011450667 -2313.8976 0 416572 -2313.8976 -2313.8976 -2.1629493e-06 -5.9253162e-06 -1.475942e-05 1.4195888e-05 -2313.8976 0 Loop time of 1.63105 on 1 procs for 1126 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.79668234 -2313.89755685 -2313.89755685 Force two-norm initial, final = 20.2538 8.88063e-08 Force max component initial, final = 19.2659 1.59625e-08 Final line search alpha, max atom move = 1 1.59625e-08 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2357 | 1.2357 | 1.2357 | 0.0 | 75.76 Neigh | 0.19117 | 0.19117 | 0.19117 | 0.0 | 11.72 Comm | 0.063194 | 0.063194 | 0.063194 | 0.0 | 3.87 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.06 Other | | 0.1397 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 211 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416572 -2312.8186 -2312.8186 5123.89 -1810.1399 1642.7206 15539.089 -2312.8186 0 416600 -2312.8901 -2312.8901 -291.54876 -585.11141 -1974.8443 1685.3094 -2312.8901 0 416700 -2312.8965 -2312.8965 88.494697 54.647398 -46.145604 256.9823 -2312.8965 0 416800 -2312.8968 -2312.8968 -6.0996107 -5.8836504 -8.0456692 -4.3695124 -2312.8968 0 416900 -2312.8968 -2312.8968 -3.2080628 7.2464457 -0.87474068 -15.995893 -2312.8968 0 417000 -2312.8968 -2312.8968 4.5889543 3.0002956 1.1309023 9.6356651 -2312.8968 0 417100 -2312.8968 -2312.8968 0.8041056 0.18983215 0.69011188 1.5323728 -2312.8968 0 417200 -2312.8968 -2312.8968 -0.072607573 -0.70568678 0.42584338 0.062020677 -2312.8968 0 417300 -2312.8968 -2312.8968 0.078121671 0.090347554 0.012292078 0.13172538 -2312.8968 0 417400 -2312.8968 -2312.8968 0.006601111 -0.011944151 0.017494921 0.014252563 -2312.8968 0 417500 -2312.8968 -2312.8968 -8.8108096e-06 8.1915909e-05 -0.00017957537 7.1227036e-05 -2312.8968 0 417600 -2312.8968 -2312.8968 -6.7032043e-06 -1.5195872e-05 -3.7485602e-06 -1.1651807e-06 -2312.8968 0 417618 -2312.8968 -2312.8968 1.64918e-05 -2.9381656e-05 1.111629e-05 6.7740765e-05 -2312.8968 0 Loop time of 1.57158 on 1 procs for 1046 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.8186415 -2312.89677912 -2312.89677912 Force two-norm initial, final = 17.6858 8.1776e-08 Force max component initial, final = 16.8067 7.32647e-08 Final line search alpha, max atom move = 1 7.32647e-08 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1469 | 1.1469 | 1.1469 | 0.0 | 72.98 Neigh | 0.23021 | 0.23021 | 0.23021 | 0.0 | 14.65 Comm | 0.062465 | 0.062465 | 0.062465 | 0.0 | 3.97 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.06 Other | | 0.1309 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 255 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417618 -2312.0111 -2312.0111 4287.2491 -1464.714 1329.6173 12996.844 -2312.0111 0 417700 -2312.0651 -2312.0651 -30.624153 5.5407702 -16.224733 -81.188497 -2312.0651 0 417800 -2312.0659 -2312.0659 -3.3297134 -1.1115763 0.27828985 -9.1558539 -2312.0659 0 417900 -2312.066 -2312.066 -0.18271138 3.2127182 -3.6791286 -0.081723803 -2312.066 0 418000 -2312.066 -2312.066 0.29310749 0.56112835 0.17426776 0.14392636 -2312.066 0 418100 -2312.066 -2312.066 0.49469044 0.45356926 0.79663589 0.23386617 -2312.066 0 418200 -2312.066 -2312.066 -0.10807514 -0.21099345 0.032158734 -0.14539071 -2312.066 0 418300 -2312.066 -2312.066 -0.01189626 -0.17702239 0.091303505 0.050030103 -2312.066 0 418400 -2312.066 -2312.066 -0.0035955839 0.0015503778 0.0064944988 -0.018831628 -2312.066 0 418500 -2312.066 -2312.066 -7.91032e-05 -0.00031662834 -0.00038592528 0.00046524402 -2312.066 0 418600 -2312.066 -2312.066 -5.3155065e-06 1.2740605e-05 -3.9727013e-05 1.1039889e-05 -2312.066 0 418700 -2312.066 -2312.066 -1.6314649e-06 -2.5926499e-06 -1.4053701e-06 -8.9637449e-07 -2312.066 0 418757 -2312.066 -2312.066 1.9307741e-07 1.4101313e-07 2.9735902e-07 1.4086008e-07 -2312.066 0 Loop time of 1.609 on 1 procs for 1139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.01113288 -2312.06595463 -2312.06595463 Force two-norm initial, final = 14.7752 4.08338e-10 Force max component initial, final = 14.062 3.21816e-10 Final line search alpha, max atom move = 1 3.21816e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2502 | 1.2502 | 1.2502 | 0.0 | 77.70 Neigh | 0.15569 | 0.15569 | 0.15569 | 0.0 | 9.68 Comm | 0.061208 | 0.061208 | 0.061208 | 0.0 | 3.80 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.06 Other | | 0.1407 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59636 ave 59636 max 59636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59636 Ave neighs/atom = 514.103 Neighbor list builds = 171 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 : 418757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418757 -2311.3819 -2311.3819 3314.5974 -1233.7694 1018.6843 10158.877 -2311.3819 0 418800 -2311.4145 -2311.4145 -55.838024 12.845538 -108.3299 -72.02971 -2311.4145 0 418900 -2311.4157 -2311.4157 36.562529 29.9327 123.64885 -43.893963 -2311.4157 0 419000 -2311.4158 -2311.4158 -1.9554132 6.8794469 1.7954126 -14.541099 -2311.4158 0 419100 -2311.4158 -2311.4158 2.4604612 -10.812872 10.786945 7.4073113 -2311.4158 0 419200 -2311.4158 -2311.4158 -10.600776 -19.105268 -0.7640264 -11.933034 -2311.4158 0 419300 -2311.4158 -2311.4158 0.18502164 0.07735307 0.28962723 0.18808461 -2311.4158 0 419400 -2311.4158 -2311.4158 0.0036542663 0.0027476149 0.0047496692 0.0034655148 -2311.4158 0 419452 -2311.4158 -2311.4158 -0.0014873925 -0.0038326738 0.00021993361 -0.00084943735 -2311.4158 0 Loop time of 1.11384 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 = -2311.3819498 -2311.41580337 -2311.41580337 Force two-norm initial, final = 11.5554 4.28592e-06 Force max component initial, final = 10.9948 4.14917e-06 Final line search alpha, max atom move = 1 4.14917e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76264 | 0.76264 | 0.76264 | 0.0 | 68.47 Neigh | 0.21789 | 0.21789 | 0.21789 | 0.0 | 19.56 Comm | 0.045848 | 0.045848 | 0.045848 | 0.0 | 4.12 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.06 Other | | 0.0867 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59592 ave 59592 max 59592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59592 Ave neighs/atom = 513.724 Neighbor list builds = 240 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419452 -2310.9321 -2310.9321 2430.9536 -955.08465 763.35233 7484.5931 -2310.9321 0 419500 -2310.9492 -2310.9492 -8.731464 37.86863 61.108502 -125.17152 -2310.9492 0 419600 -2310.9498 -2310.9498 7.3015313 10.138455 1.2808904 10.485248 -2310.9498 0 419700 -2310.9499 -2310.9499 -0.92331671 -2.9052585 -7.65248 7.7877884 -2310.9499 0 419800 -2310.9499 -2310.9499 0.49435955 0.14735983 0.53584996 0.79986887 -2310.9499 0 419900 -2310.9499 -2310.9499 0.090238702 0.6762602 -0.27779453 -0.12774956 -2310.9499 0 420000 -2310.9499 -2310.9499 0.030104811 0.0099963297 0.036866185 0.043451919 -2310.9499 0 420100 -2310.9499 -2310.9499 -0.013706783 -0.017266307 -0.010164387 -0.013689655 -2310.9499 0 420200 -2310.9499 -2310.9499 1.7807316e-06 -9.6581001e-05 0.00010876538 -6.8421853e-06 -2310.9499 0 420204 -2310.9499 -2310.9499 -1.1186646e-05 -1.203486e-05 -1.1924101e-05 -9.6009767e-06 -2310.9499 0 Loop time of 1.12589 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.93205052 -2310.94985496 -2310.94985496 Force two-norm initial, final = 8.50198 4.07625e-08 Force max component initial, final = 8.10239 1.30309e-08 Final line search alpha, max atom move = 1 1.30309e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82221 | 0.82221 | 0.82221 | 0.0 | 73.03 Neigh | 0.16472 | 0.16472 | 0.16472 | 0.0 | 14.63 Comm | 0.04492 | 0.04492 | 0.04492 | 0.0 | 3.99 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.05 Other | | 0.09326 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 Neighbor list builds = 182 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420204 -2310.6626 -2310.6626 1449.0999 -464.63059 429.65891 4382.2714 -2310.6626 0 420300 -2310.669 -2310.669 -19.259302 -20.680372 2.8217681 -39.919301 -2310.669 0 420400 -2310.669 -2310.669 23.305081 18.144983 60.017132 -8.246874 -2310.669 0 420500 -2310.669 -2310.669 -2.5578231 2.4546734 -11.28136 1.1532177 -2310.669 0 420588 -2310.669 -2310.669 0.33815963 0.142514 0.26990069 0.60206421 -2310.669 0 Loop time of 0.6356 on 1 procs for 384 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.66255784 -2310.66900638 -2310.66900638 Force two-norm initial, final = 4.97301 0.00107673 Force max component initial, final = 4.74485 0.000651878 Final line search alpha, max atom move = 1 0.000651878 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42144 | 0.42144 | 0.42144 | 0.0 | 66.31 Neigh | 0.13785 | 0.13785 | 0.13785 | 0.0 | 21.69 Comm | 0.027104 | 0.027104 | 0.027104 | 0.0 | 4.26 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.05 Other | | 0.0488 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420588 -2310.5704 -2310.5704 508.09895 -195.09457 185.56048 1533.8309 -2310.5704 0 420600 -2310.571 -2310.571 -71.899072 -110.05862 -59.634487 -46.004109 -2310.571 0 420700 -2310.5712 -2310.5712 -18.013203 2.5927008 -28.123637 -28.508672 -2310.5712 0 420800 -2310.5712 -2310.5712 -1.4885393 -3.5413338 0.98246437 -1.9067483 -2310.5712 0 420900 -2310.5712 -2310.5712 -0.57534556 -1.1777713 0.046360097 -0.59462548 -2310.5712 0 421000 -2310.5712 -2310.5712 0.35771491 -0.0059928708 0.61401562 0.46512199 -2310.5712 0 421093 -2310.5712 -2310.5712 -0.10261574 -0.031200705 -0.10302297 -0.17362354 -2310.5712 0 Loop time of 0.749387 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.57035872 -2310.57115657 -2310.57115657 Force two-norm initial, final = 1.7477 0.000234821 Force max component initial, final = 1.66092 0.000188009 Final line search alpha, max atom move = 1 0.000188009 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56358 | 0.56358 | 0.56358 | 0.0 | 75.21 Neigh | 0.09302 | 0.09302 | 0.09302 | 0.0 | 12.41 Comm | 0.029268 | 0.029268 | 0.029268 | 0.0 | 3.91 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.06 Other | | 0.063 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 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 : 421093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421093 -2310.6555 -2310.6555 -445.60308 139.8405 -137.90916 -1338.7406 -2310.6555 0 421100 -2310.6558 -2310.6558 -47.766317 -125.3626 -45.246965 27.310612 -2310.6558 0 421200 -2310.656 -2310.656 -5.4729833 -18.152687 10.682786 -8.9490492 -2310.656 0 421300 -2310.656 -2310.656 1.8571845 4.2775296 3.4139186 -2.1198946 -2310.656 0 421400 -2310.656 -2310.656 -0.97922236 -0.43097518 -0.91332365 -1.5933682 -2310.656 0 421500 -2310.656 -2310.656 0.060933409 0.21482232 -0.17856194 0.14653985 -2310.656 0 421600 -2310.656 -2310.656 -0.045443716 0.015730367 -0.085455154 -0.066606361 -2310.656 0 421700 -2310.656 -2310.656 -0.035297455 0.070083824 -0.070577657 -0.10539853 -2310.656 0 421800 -2310.656 -2310.656 -0.00026168375 0.00018055189 -0.00032032393 -0.0006452792 -2310.656 0 421867 -2310.656 -2310.656 0.00012918811 0.00040623018 0.0003772889 -0.00039595475 -2310.656 0 Loop time of 1.1109 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 = -2310.6554602 -2310.65603771 -2310.65603771 Force two-norm initial, final = 1.51413 1.40146e-06 Force max component initial, final = 1.44972 4.3989e-07 Final line search alpha, max atom move = 1 4.3989e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86418 | 0.86418 | 0.86418 | 0.0 | 77.79 Neigh | 0.10542 | 0.10542 | 0.10542 | 0.0 | 9.49 Comm | 0.04226 | 0.04226 | 0.04226 | 0.0 | 3.80 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.06 Other | | 0.09825 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421867 -2310.9186 -2310.9186 -1306.1009 541.91561 -439.40357 -4020.8148 -2310.9186 0 421900 -2310.9238 -2310.9238 21.112128 -145.58554 135.33315 73.58877 -2310.9238 0 422000 -2310.9242 -2310.9242 14.829433 -74.006647 102.84053 15.654413 -2310.9242 0 422100 -2310.9242 -2310.9242 -1.505077 11.639524 4.9049856 -21.059741 -2310.9242 0 422200 -2310.9242 -2310.9242 0.50424552 0.59193477 0.18201915 0.73878264 -2310.9242 0 422300 -2310.9242 -2310.9242 0.48384855 -0.11297607 0.96046654 0.60405519 -2310.9242 0 422386 -2310.9242 -2310.9242 -0.0036289435 -0.0052224388 -0.0061056383 0.00044124654 -2310.9242 0 Loop time of 0.822636 on 1 procs for 519 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.91860121 -2310.92422219 -2310.92422219 Force two-norm initial, final = 4.57797 1.90868e-05 Force max component initial, final = 4.35399 6.61095e-06 Final line search alpha, max atom move = 1 6.61095e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58022 | 0.58022 | 0.58022 | 0.0 | 70.53 Neigh | 0.14424 | 0.14424 | 0.14424 | 0.0 | 17.53 Comm | 0.033039 | 0.033039 | 0.033039 | 0.0 | 4.02 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.05 Other | | 0.06458 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422386 -2311.3604 -2311.3604 -2122.9717 842.15204 -638.26387 -6572.8034 -2311.3604 0 422400 -2311.3731 -2311.3731 90.133077 -738.64975 -98.461048 1107.51 -2311.3731 0 422500 -2311.3762 -2311.3762 -29.273466 -61.982529 -54.935845 29.097977 -2311.3762 0 422600 -2311.3762 -2311.3762 -20.214188 -32.593979 -38.049076 10.000491 -2311.3762 0 422700 -2311.3762 -2311.3762 13.82403 18.720169 13.718279 9.033643 -2311.3762 0 422800 -2311.3762 -2311.3762 -9.392362 -12.484579 -4.1848789 -11.507628 -2311.3762 0 422900 -2311.3762 -2311.3762 -0.21185748 -1.0914244 -0.91668944 1.3725414 -2311.3762 0 423000 -2311.3762 -2311.3762 -0.057031472 -0.052181791 -0.047669616 -0.071243008 -2311.3762 0 423100 -2311.3762 -2311.3762 -0.002081693 0.0060305215 -0.0096972922 -0.0025783085 -2311.3762 0 423200 -2311.3762 -2311.3762 -1.4097647e-07 3.5687442e-06 -7.3491237e-06 3.3574501e-06 -2311.3762 0 423276 -2311.3762 -2311.3762 2.3646345e-07 -1.4077048e-07 3.8322307e-07 4.6693777e-07 -2311.3762 0 Loop time of 1.3684 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 = -2311.36044079 -2311.37623033 -2311.37623033 Force two-norm initial, final = 7.47663 6.95021e-10 Force max component initial, final = 7.1167 5.05579e-10 Final line search alpha, max atom move = 1 5.05579e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99646 | 0.99646 | 0.99646 | 0.0 | 72.82 Neigh | 0.20623 | 0.20623 | 0.20623 | 0.0 | 15.07 Comm | 0.053918 | 0.053918 | 0.053918 | 0.0 | 3.94 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.06 Other | | 0.1108 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 226 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423276 -2311.9819 -2311.9819 -2960.9321 1079.2188 -892.51857 -9069.4967 -2311.9819 0 423300 -2312.008 -2312.008 -310.60643 -131.26688 -1181.4142 380.86174 -2312.008 0 423400 -2312.0122 -2312.0122 -107.65503 -130.55268 48.604323 -241.01674 -2312.0122 0 423500 -2312.0123 -2312.0123 39.271537 21.699192 45.334299 50.781121 -2312.0123 0 423600 -2312.0123 -2312.0123 -15.249001 17.670643 -60.18874 -3.2289077 -2312.0123 0 423700 -2312.0123 -2312.0123 0.30399488 0.18395934 1.2556856 -0.52766036 -2312.0123 0 423800 -2312.0123 -2312.0123 -0.55771712 -1.9059853 0.032867814 0.19996606 -2312.0123 0 423898 -2312.0123 -2312.0123 -0.27883833 -0.28450227 0.31804821 -0.87006092 -2312.0123 0 Loop time of 1.02997 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.98193552 -2312.0122836 -2312.0122836 Force two-norm initial, final = 10.3088 0.00110547 Force max component initial, final = 9.81827 0.000941901 Final line search alpha, max atom move = 1 0.000941901 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69903 | 0.69903 | 0.69903 | 0.0 | 67.87 Neigh | 0.20985 | 0.20985 | 0.20985 | 0.0 | 20.37 Comm | 0.042231 | 0.042231 | 0.042231 | 0.0 | 4.10 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.05 Other | | 0.07822 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 230 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423898 -2312.7811 -2312.7811 -3768.2769 1253.6936 -1152.6662 -11405.858 -2312.7811 0 423900 -2312.784 -2312.784 -1751.4749 -2774.2196 -2420.6732 -59.531876 -2312.784 0 424000 -2312.8299 -2312.8299 12.216499 -33.90287 34.837031 35.715338 -2312.8299 0 424100 -2312.8301 -2312.8301 -9.8925793 -6.6074625 -6.665074 -16.405201 -2312.8301 0 424200 -2312.8301 -2312.8301 -2.9763377 -0.25928664 -2.3870215 -6.2827049 -2312.8301 0 424300 -2312.8301 -2312.8301 4.5815451 9.3037858 -0.55246296 4.9933125 -2312.8301 0 424400 -2312.8301 -2312.8301 -0.34539154 0.77300255 -1.2956494 -0.51352778 -2312.8301 0 424500 -2312.8301 -2312.8301 -0.46040217 -0.18003034 -0.011082679 -1.1900935 -2312.8301 0 424600 -2312.8301 -2312.8301 -0.21513943 -0.23364267 -0.32209918 -0.08967644 -2312.8301 0 424666 -2312.8301 -2312.8301 -0.26424842 -0.13626214 -0.69567314 0.039190019 -2312.8301 0 Loop time of 1.18786 on 1 procs for 768 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.78111188 -2312.83006436 -2312.83006436 Force two-norm initial, final = 12.9568 0.000770909 Force max component initial, final = 12.3446 0.000752729 Final line search alpha, max atom move = 1 0.000752729 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86078 | 0.86078 | 0.86078 | 0.0 | 72.46 Neigh | 0.18442 | 0.18442 | 0.18442 | 0.0 | 15.53 Comm | 0.046801 | 0.046801 | 0.046801 | 0.0 | 3.94 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.05 Other | | 0.09505 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 202 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424666 -2313.7495 -2313.7495 -4373.8067 1546.7744 -1325.1376 -13343.057 -2313.7495 0 424700 -2313.8109 -2313.8109 -1123.2058 -2140.0338 -1293.897 64.313471 -2313.8109 0 424800 -2313.8181 -2313.8181 -267.96428 -616.54257 -266.70657 79.356297 -2313.8181 0 424900 -2313.8187 -2313.8187 -26.91014 121.50036 -74.975519 -127.25526 -2313.8187 0 425000 -2313.8187 -2313.8187 0.94642552 1.7417031 1.0727177 0.024855827 -2313.8187 0 425100 -2313.8187 -2313.8187 0.45968229 -5.1671749 2.2949954 4.2512264 -2313.8187 0 425200 -2313.8187 -2313.8187 -1.0925904 -0.20798451 -2.9841704 -0.085616439 -2313.8187 0 425300 -2313.8187 -2313.8187 -1.5589716 -1.9580195 -1.4935334 -1.2253619 -2313.8187 0 425400 -2313.8187 -2313.8187 0.10193438 0.00063370357 0.13400076 0.17116867 -2313.8187 0 425500 -2313.8187 -2313.8187 0.043244315 -0.70164674 0.64053086 0.19084882 -2313.8187 0 425600 -2313.8187 -2313.8187 -0.056116796 -0.05066081 -0.055044387 -0.062645191 -2313.8187 0 425700 -2313.8187 -2313.8187 -0.0062115948 -0.0058233493 -0.015408583 0.0025971477 -2313.8187 0 425743 -2313.8187 -2313.8187 -0.016461666 -0.016327011 -0.019289717 -0.013768269 -2313.8187 0 Loop time of 1.67323 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.74952233 -2313.81867112 -2313.81867112 Force two-norm initial, final = 15.1759 3.11781e-05 Force max component initial, final = 14.4369 2.08647e-05 Final line search alpha, max atom move = 1 2.08647e-05 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2087 | 1.2087 | 1.2087 | 0.0 | 72.24 Neigh | 0.26281 | 0.26281 | 0.26281 | 0.0 | 15.71 Comm | 0.066182 | 0.066182 | 0.066182 | 0.0 | 3.96 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.05 Other | | 0.1344 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 286 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425743 -2314.8628 -2314.8628 -4905.8248 1705.9207 -1503.035 -14920.36 -2314.8628 0 425800 -2314.9494 -2314.9494 39.826346 89.134711 42.70448 -12.360152 -2314.9494 0 425900 -2314.9512 -2314.9512 -16.580766 -23.629411 110.68183 -136.79472 -2314.9512 0 426000 -2314.9513 -2314.9513 -6.560124 2.9726639 -31.438401 8.7853655 -2314.9513 0 426100 -2314.9513 -2314.9513 1.2866669 1.4755137 -0.2116606 2.5961474 -2314.9513 0 426200 -2314.9513 -2314.9513 -0.30742211 -2.0280114 0.38643261 0.7193125 -2314.9513 0 426300 -2314.9513 -2314.9513 0.17673325 -0.34750694 0.37669249 0.50101422 -2314.9513 0 426400 -2314.9513 -2314.9513 0.24031726 0.51118955 0.11972694 0.0900353 -2314.9513 0 426500 -2314.9513 -2314.9513 0.0019375972 0.0039249488 -0.0054156246 0.0073034673 -2314.9513 0 426547 -2314.9513 -2314.9513 0.0022316005 0.0019425419 -0.00308652 0.0078387796 -2314.9513 0 Loop time of 1.29339 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 = -2314.86282498 -2314.95126803 -2314.95126803 Force two-norm initial, final = 16.974 2.50846e-05 Force max component initial, final = 16.138 8.47882e-06 Final line search alpha, max atom move = 1 8.47882e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89982 | 0.89982 | 0.89982 | 0.0 | 69.57 Neigh | 0.23819 | 0.23819 | 0.23819 | 0.0 | 18.42 Comm | 0.053009 | 0.053009 | 0.053009 | 0.0 | 4.10 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.05 Other | | 0.1015 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 260 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426547 -2316.0733 -2316.0733 -5336.0996 1692.4642 -1807.0811 -15893.682 -2316.0733 0 426600 -2316.1692 -2316.1692 185.61469 439.53544 233.67817 -116.36954 -2316.1692 0 426700 -2316.1741 -2316.1741 -7.8198755 -52.131628 -23.036473 51.708474 -2316.1741 0 426800 -2316.1741 -2316.1741 -40.353207 16.18355 -97.002904 -40.240267 -2316.1741 0 426900 -2316.1741 -2316.1741 1.5799279 -8.2543624 5.9043332 7.0898128 -2316.1741 0 427000 -2316.1741 -2316.1741 0.78298885 -1.2453707 0.017441566 3.5768957 -2316.1741 0 427100 -2316.1741 -2316.1741 -1.1251683 -1.6829569 -1.7807539 0.088205903 -2316.1741 0 427200 -2316.1741 -2316.1741 -0.11786368 -0.14138616 0.063153891 -0.27535876 -2316.1741 0 427300 -2316.1741 -2316.1741 0.093069888 -0.078786668 0.27404205 0.08395428 -2316.1741 0 427400 -2316.1741 -2316.1741 -0.0087921228 0.020292573 0.011400235 -0.058069176 -2316.1741 0 427500 -2316.1741 -2316.1741 -0.018326031 -0.032120646 -0.030120822 0.0072633739 -2316.1741 0 427600 -2316.1741 -2316.1741 -0.0010078758 -0.0010732105 -0.00095213937 -0.00099827747 -2316.1741 0 427700 -2316.1741 -2316.1741 -5.7987568e-08 4.2396121e-06 -4.3166637e-06 -9.6911113e-08 -2316.1741 0 427773 -2316.1741 -2316.1741 -1.0987691e-06 -1.838334e-06 -8.0684156e-07 -6.5113158e-07 -2316.1741 0 Loop time of 1.8029 on 1 procs for 1226 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.07325154 -2316.17413687 -2316.17413687 Force two-norm initial, final = 18.0864 2.28838e-09 Force max component initial, final = 17.1841 1.98655e-09 Final line search alpha, max atom move = 1 1.98655e-09 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3787 | 1.3787 | 1.3787 | 0.0 | 76.47 Neigh | 0.19999 | 0.19999 | 0.19999 | 0.0 | 11.09 Comm | 0.069431 | 0.069431 | 0.069431 | 0.0 | 3.85 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.06 Other | | 0.1536 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 220 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427773 -2317.2894 -2317.2894 -5189.7702 1718.6847 -1848.7009 -15439.294 -2317.2894 0 427800 -2317.3777 -2317.3777 -1346.2223 -574.87003 -2772.5099 -691.287 -2317.3777 0 427900 -2317.3864 -2317.3864 -40.656666 -126.46514 84.085648 -79.590502 -2317.3864 0 428000 -2317.3866 -2317.3866 -3.9897705 -10.256599 -7.3090352 5.596323 -2317.3866 0 428100 -2317.3867 -2317.3867 -9.8016549 -20.109476 9.2766275 -18.572116 -2317.3867 0 428200 -2317.3867 -2317.3867 1.7441354 1.0938022 1.9008388 2.2377651 -2317.3867 0 428300 -2317.3867 -2317.3867 0.49392194 0.40392171 0.82325308 0.25459105 -2317.3867 0 428400 -2317.3867 -2317.3867 -0.056201233 -0.023776058 0.1099194 -0.25474704 -2317.3867 0 428500 -2317.3867 -2317.3867 0.0023435293 -0.0038713021 0.045882699 -0.034980809 -2317.3867 0 428600 -2317.3867 -2317.3867 2.9782125e-05 0.00017687854 -5.3489661e-05 -3.404251e-05 -2317.3867 0 428700 -2317.3867 -2317.3867 -3.3636492e-07 3.0763424e-08 -1.9765414e-07 -8.4220404e-07 -2317.3867 0 428734 -2317.3867 -2317.3867 -1.0812524e-08 5.2438141e-08 2.796466e-08 -1.1284037e-07 -2317.3867 0 Loop time of 1.47615 on 1 procs for 961 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.28943234 -2317.38667148 -2317.38667148 Force two-norm initial, final = 17.6028 2.87568e-10 Force max component initial, final = 16.686 1.2196e-10 Final line search alpha, max atom move = 1 1.2196e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0848 | 1.0848 | 1.0848 | 0.0 | 73.49 Neigh | 0.21168 | 0.21168 | 0.21168 | 0.0 | 14.34 Comm | 0.058055 | 0.058055 | 0.058055 | 0.0 | 3.93 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.05 Other | | 0.1206 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 232 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428734 -2318.3608 -2318.3608 -4584.0047 1512.6722 -1828.5224 -13436.164 -2318.3608 0 428800 -2318.4316 -2318.4316 126.75123 387.62994 -104.4912 97.114961 -2318.4316 0 428900 -2318.4334 -2318.4334 -116.12021 -52.96402 -71.708351 -223.68826 -2318.4334 0 429000 -2318.4334 -2318.4334 -26.44286 -12.73554 -23.705269 -42.887772 -2318.4334 0 429100 -2318.4334 -2318.4334 -3.5647103 -18.908577 4.3335291 3.8809169 -2318.4334 0 429200 -2318.4334 -2318.4334 0.41954824 0.85285815 0.12147737 0.2843092 -2318.4334 0 429300 -2318.4334 -2318.4334 -0.043872596 -0.084130529 -0.072201462 0.024714202 -2318.4334 0 429400 -2318.4334 -2318.4334 -0.009278096 0.011953024 0.043471514 -0.083258825 -2318.4334 0 429500 -2318.4334 -2318.4334 0.10609995 0.066273563 0.19850274 0.05352354 -2318.4334 0 429537 -2318.4334 -2318.4334 -0.015712546 -0.01968085 -0.010825757 -0.016631031 -2318.4334 0 Loop time of 1.25991 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.36076168 -2318.43342101 -2318.43342101 Force two-norm initial, final = 15.3434 3.02309e-05 Force max component initial, final = 14.5156 2.12518e-05 Final line search alpha, max atom move = 1 2.12518e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90456 | 0.90456 | 0.90456 | 0.0 | 71.80 Neigh | 0.20388 | 0.20388 | 0.20388 | 0.0 | 16.18 Comm | 0.050828 | 0.050828 | 0.050828 | 0.0 | 4.03 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.05 Other | | 0.09982 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 224 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429537 -2319.0846 -2319.0846 -2923.6402 1379.3845 -1468.2564 -8682.0485 -2319.0846 0 429600 -2319.114 -2319.114 422.24423 506.54424 517.28559 242.90285 -2319.114 0 429700 -2319.1155 -2319.1155 41.253591 20.78149 35.02833 67.950954 -2319.1155 0 429800 -2319.1155 -2319.1155 -14.772746 -21.265233 -30.656295 7.6032905 -2319.1155 0 429900 -2319.1155 -2319.1155 -14.681335 -11.71562 -28.136959 -4.1914241 -2319.1155 0 430000 -2319.1155 -2319.1155 0.20543644 -1.6274105 0.74706955 1.4966503 -2319.1155 0 430100 -2319.1155 -2319.1155 -0.013873346 0.021395267 -0.062482021 -0.00053328517 -2319.1155 0 430200 -2319.1155 -2319.1155 -0.00092313371 -0.0026458792 0.0011449225 -0.0012684445 -2319.1155 0 430300 -2319.1155 -2319.1155 1.3483748e-07 6.9354059e-06 -1.093455e-05 4.4036562e-06 -2319.1155 0 430400 -2319.1155 -2319.1155 8.2893158e-08 3.2768013e-08 3.4766712e-08 1.8114475e-07 -2319.1155 0 430441 -2319.1155 -2319.1155 -4.1618022e-08 1.0912538e-08 -3.7444715e-08 -9.832189e-08 -2319.1155 0 Loop time of 1.3835 on 1 procs for 904 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.0845561 -2319.11550168 -2319.11550168 Force two-norm initial, final = 10.0339 1.41019e-10 Force max component initial, final = 9.3765 1.06192e-10 Final line search alpha, max atom move = 1 1.06192e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 73.70 Neigh | 0.19701 | 0.19701 | 0.19701 | 0.0 | 14.24 Comm | 0.053787 | 0.053787 | 0.053787 | 0.0 | 3.89 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.06 Other | | 0.112 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 214 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430441 -2319.2535 -2319.2535 -610.04865 942.74151 -885.88304 -1887.0044 -2319.2535 0 430500 -2319.2549 -2319.2549 -11.422406 103.70034 9.8759252 -147.84348 -2319.2549 0 430600 -2319.2549 -2319.2549 8.1570891 4.0936744 17.762652 2.6149406 -2319.2549 0 430700 -2319.2549 -2319.2549 -0.97927113 -5.422048 3.7759557 -1.291721 -2319.2549 0 430800 -2319.2549 -2319.2549 -0.26907113 -0.24068008 -0.23731268 -0.32922064 -2319.2549 0 430900 -2319.2549 -2319.2549 0.88696657 1.8852026 0.70357119 0.072125892 -2319.2549 0 431000 -2319.2549 -2319.2549 -0.017959987 -0.20930709 0.019972321 0.13545481 -2319.2549 0 431100 -2319.2549 -2319.2549 -0.21473176 -0.2873861 -0.36917769 0.012368496 -2319.2549 0 431200 -2319.2549 -2319.2549 -0.066057523 -0.14125821 -0.053487252 -0.0034271039 -2319.2549 0 431300 -2319.2549 -2319.2549 -0.0034772332 -0.046133903 0.053433832 -0.017731628 -2319.2549 0 431400 -2319.2549 -2319.2549 0.0029434486 -0.0050832575 0.0063072465 0.0076063567 -2319.2549 0 431500 -2319.2549 -2319.2549 7.4627659e-05 0.00066831056 0.00061186736 -0.0010562949 -2319.2549 0 431523 -2319.2549 -2319.2549 0.00011671119 -0.00039583569 -0.00067807613 0.0014240454 -2319.2549 0 Loop time of 1.49721 on 1 procs for 1082 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.25348943 -2319.25494316 -2319.25494316 Force two-norm initial, final = 2.54625 1.9277e-06 Force max component initial, final = 2.03754 1.53767e-06 Final line search alpha, max atom move = 1 1.53767e-06 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.217 | 1.217 | 1.217 | 0.0 | 81.28 Neigh | 0.090802 | 0.090802 | 0.090802 | 0.0 | 6.06 Comm | 0.053915 | 0.053915 | 0.053915 | 0.0 | 3.60 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.06 Other | | 0.1344 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431523 -2318.7776 -2318.7776 2175.3961 428.90143 -149.16658 6246.4533 -2318.7776 0 431600 -2318.7919 -2318.7919 -156.54177 -454.37307 -126.62986 111.37763 -2318.7919 0 431700 -2318.7921 -2318.7921 33.261829 88.257878 -58.115258 69.642867 -2318.7921 0 431800 -2318.7921 -2318.7921 5.1794349 3.8623809 9.830456 1.8454678 -2318.7921 0 431900 -2318.7921 -2318.7921 -0.73110555 -0.58669109 -1.3104143 -0.29621132 -2318.7921 0 432000 -2318.7921 -2318.7921 0.21978539 0.28387714 0.20335138 0.17212765 -2318.7921 0 432100 -2318.7921 -2318.7921 -0.26521308 -0.20681163 -0.51917311 -0.06965449 -2318.7921 0 432145 -2318.7921 -2318.7921 -0.0061989077 -0.072207874 0.013918019 0.039693131 -2318.7921 0 Loop time of 0.978417 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.77763334 -2318.79205723 -2318.79205723 Force two-norm initial, final = 7.06173 9.21234e-05 Force max component initial, final = 6.74449 7.79781e-05 Final line search alpha, max atom move = 1 7.79781e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70008 | 0.70008 | 0.70008 | 0.0 | 71.55 Neigh | 0.16161 | 0.16161 | 0.16161 | 0.0 | 16.52 Comm | 0.03874 | 0.03874 | 0.03874 | 0.0 | 3.96 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.06 Other | | 0.07731 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 176 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432145 -2317.7616 -2317.7616 4690.3907 -152.78681 590.98642 13632.972 -2317.7616 0 432200 -2317.8245 -2317.8245 370.23659 452.61279 1398.107 -740.00999 -2317.8245 0 432300 -2317.8273 -2317.8273 4.9316442 -2.2116094 5.2580718 11.74847 -2317.8273 0 432400 -2317.8274 -2317.8274 -1.3103641 12.3803 8.8405281 -25.15192 -2317.8274 0 432500 -2317.8274 -2317.8274 0.79378346 0.57075891 0.89290953 0.91768196 -2317.8274 0 432596 -2317.8274 -2317.8274 -0.85258601 -0.36533715 -0.82856042 -1.3638605 -2317.8274 0 Loop time of 0.783059 on 1 procs for 451 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.76159578 -2317.82736018 -2317.82736018 Force two-norm initial, final = 15.3912 0.00182237 Force max component initial, final = 14.7219 0.00147271 Final line search alpha, max atom move = 1 0.00147271 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50816 | 0.50816 | 0.50816 | 0.0 | 64.89 Neigh | 0.18468 | 0.18468 | 0.18468 | 0.0 | 23.58 Comm | 0.032978 | 0.032978 | 0.032978 | 0.0 | 4.21 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.05 Other | | 0.05677 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 202 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432596 -2316.4393 -2316.4393 6339.8981 -882.51093 1065.0862 18837.119 -2316.4393 0 432600 -2316.4757 -2316.4757 -15678.362 -24232.432 -25889.082 3086.4292 -2316.4757 0 432700 -2316.5568 -2316.5568 -10.528385 -59.717179 -31.452186 59.58421 -2316.5568 0 432800 -2316.5574 -2316.5574 12.917792 10.728896 12.041767 15.982712 -2316.5574 0 432900 -2316.5574 -2316.5574 -12.617355 -32.364434 -9.2783555 3.7907254 -2316.5574 0 433000 -2316.5574 -2316.5574 0.26028211 -10.15598 9.9877707 0.94905549 -2316.5574 0 433100 -2316.5574 -2316.5574 -0.41136728 -0.69052951 -0.34730442 -0.19626789 -2316.5574 0 433152 -2316.5574 -2316.5574 -0.29084229 -0.16364138 -0.29013199 -0.41875349 -2316.5574 0 Loop time of 0.913979 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.43931566 -2316.55743528 -2316.55743528 Force two-norm initial, final = 21.2775 0.000820812 Force max component initial, final = 20.3477 0.000452298 Final line search alpha, max atom move = 1 0.000452298 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62652 | 0.62652 | 0.62652 | 0.0 | 68.55 Neigh | 0.17877 | 0.17877 | 0.17877 | 0.0 | 19.56 Comm | 0.037647 | 0.037647 | 0.037647 | 0.0 | 4.12 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.05 Other | | 0.07047 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 195 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433152 -2315.0306 -2315.0306 7093.2774 -1147.9437 1301.1731 21126.603 -2315.0306 0 433200 -2315.1698 -2315.1698 163.87926 -22.121163 220.1871 293.57183 -2315.1698 0 433300 -2315.1747 -2315.1747 -22.641618 -48.677016 -186.35696 167.10913 -2315.1747 0 433400 -2315.1749 -2315.1749 1.487502 -6.0708209 6.1263496 4.4069774 -2315.1749 0 433500 -2315.1749 -2315.1749 -7.8157112 -10.520505 -6.9835627 -5.9430657 -2315.1749 0 433600 -2315.1749 -2315.1749 0.6828956 0.6609905 1.7436507 -0.35595439 -2315.1749 0 433700 -2315.1749 -2315.1749 0.0026573752 0.0019322645 0.0033660347 0.0026738263 -2315.1749 0 433800 -2315.1749 -2315.1749 0.00025571178 0.0003283779 0.00046947855 -3.0721098e-05 -2315.1749 0 433900 -2315.1749 -2315.1749 -2.0593429e-07 -5.2234341e-06 1.1958617e-06 3.4097696e-06 -2315.1749 0 434000 -2315.1749 -2315.1749 -1.2851807e-07 -2.0376095e-07 1.3591499e-07 -3.1770824e-07 -2315.1749 0 434007 -2315.1749 -2315.1749 7.7288295e-09 -2.8358448e-08 -1.025963e-08 6.1804567e-08 -2315.1749 0 Loop time of 1.30924 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 = -2315.03056119 -2315.17494262 -2315.17494262 Force two-norm initial, final = 23.869 1.82615e-10 Force max component initial, final = 22.8298 6.67829e-11 Final line search alpha, max atom move = 1 6.67829e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96364 | 0.96364 | 0.96364 | 0.0 | 73.60 Neigh | 0.18563 | 0.18563 | 0.18563 | 0.0 | 14.18 Comm | 0.051474 | 0.051474 | 0.051474 | 0.0 | 3.93 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.05 Other | | 0.1076 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 203 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434007 -2313.6792 -2313.6792 6922.7305 -1602.5525 1302.3607 21068.383 -2313.6792 0 434100 -2313.8197 -2313.8197 -6.3559711 674.55363 -663.19263 -30.428908 -2313.8197 0 434200 -2313.8208 -2313.8208 -54.49806 46.288946 -149.31334 -60.469786 -2313.8208 0 434300 -2313.8209 -2313.8209 -5.0339359 13.993637 -7.7140053 -21.381439 -2313.8209 0 434400 -2313.8209 -2313.8209 3.0720314 5.9291473 6.8807498 -3.5938029 -2313.8209 0 434500 -2313.8209 -2313.8209 -0.10804171 -0.58888202 -0.40608227 0.67083917 -2313.8209 0 434600 -2313.8209 -2313.8209 0.089260613 -0.58567437 -0.28557224 1.1390285 -2313.8209 0 434657 -2313.8209 -2313.8209 0.12404664 -0.58217668 0.48051829 0.4737983 -2313.8209 0 Loop time of 1.09697 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 = -2313.67919262 -2313.8208962 -2313.8208962 Force two-norm initial, final = 23.828 0.0010985 Force max component initial, final = 22.7771 0.000629752 Final line search alpha, max atom move = 1 0.000629752 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72773 | 0.72773 | 0.72773 | 0.0 | 66.34 Neigh | 0.24037 | 0.24037 | 0.24037 | 0.0 | 21.91 Comm | 0.045942 | 0.045942 | 0.045942 | 0.0 | 4.19 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.05 Other | | 0.08224 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 263 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434657 -2312.4597 -2312.4597 6580.6959 -1544.7668 1379.997 19906.857 -2312.4597 0 434700 -2312.5765 -2312.5765 687.08778 737.9759 -318.69794 1641.9854 -2312.5765 0 434800 -2312.5824 -2312.5824 52.905116 -272.76653 132.7985 298.68338 -2312.5824 0 434900 -2312.5826 -2312.5826 7.8116564 8.8767971 15.734892 -1.1767205 -2312.5826 0 435000 -2312.5827 -2312.5827 -2.532324 -1.9696164 -2.8326717 -2.7946838 -2312.5827 0 435100 -2312.5827 -2312.5827 1.0160865 2.8580483 0.19866077 -0.0084494134 -2312.5827 0 435200 -2312.5827 -2312.5827 -0.056718682 -0.30063151 0.094176681 0.036298784 -2312.5827 0 435300 -2312.5827 -2312.5827 -0.0074128199 0.073934965 -0.043772858 -0.052400566 -2312.5827 0 435400 -2312.5827 -2312.5827 -0.002593475 -0.016778659 -0.0041140057 0.013112239 -2312.5827 0 435500 -2312.5827 -2312.5827 -0.00026052471 -2.811034e-05 -0.00051104932 -0.00024241447 -2312.5827 0 435600 -2312.5827 -2312.5827 2.0261944e-07 -2.0914655e-06 2.698979e-06 3.4488124e-10 -2312.5827 0 435678 -2312.5827 -2312.5827 8.4088102e-08 2.8639824e-08 1.1728336e-07 1.0634112e-07 -2312.5827 0 Loop time of 1.53648 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 = -2312.45965776 -2312.58265241 -2312.58265241 Force two-norm initial, final = 22.4935 1.9317e-10 Force max component initial, final = 21.5312 1.26903e-10 Final line search alpha, max atom move = 1 1.26903e-10 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1453 | 1.1453 | 1.1453 | 0.0 | 74.54 Neigh | 0.2036 | 0.2036 | 0.2036 | 0.0 | 13.25 Comm | 0.059599 | 0.059599 | 0.059599 | 0.0 | 3.88 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.06 Other | | 0.1268 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59591 ave 59591 max 59591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59591 Ave neighs/atom = 513.716 Neighbor list builds = 225 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435678 -2311.4094 -2311.4094 5605.6122 -1559.6449 1111.0708 17265.411 -2311.4094 0 435700 -2311.4944 -2311.4944 0.066422013 -408.2152 -187.94291 596.35738 -2311.4944 0 435800 -2311.5034 -2311.5034 12.663847 76.652974 7.216539 -45.877972 -2311.5034 0 435900 -2311.5041 -2311.5041 -12.719166 21.05274 -14.282446 -44.927792 -2311.5041 0 436000 -2311.5041 -2311.5041 -1.5892266 2.0198292 -3.7101535 -3.0773554 -2311.5041 0 436100 -2311.5041 -2311.5041 -1.5324769 -1.3176046 -0.99710781 -2.2827182 -2311.5041 0 436200 -2311.5041 -2311.5041 0.9103168 2.058836 -0.42422425 1.0963387 -2311.5041 0 436300 -2311.5041 -2311.5041 0.011704532 -0.01771709 0.07938304 -0.026552353 -2311.5041 0 436400 -2311.5041 -2311.5041 0.00051026205 -0.0015281269 -0.0093787899 0.012437703 -2311.5041 0 436490 -2311.5041 -2311.5041 -2.1188809e-05 -7.957626e-05 3.2536416e-06 1.2756191e-05 -2311.5041 0 Loop time of 1.31107 on 1 procs for 812 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.40944734 -2311.50407737 -2311.50407737 Force two-norm initial, final = 19.5348 8.93029e-08 Force max component initial, final = 18.6826 8.61475e-08 Final line search alpha, max atom move = 1 8.61475e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95089 | 0.95089 | 0.95089 | 0.0 | 72.53 Neigh | 0.20767 | 0.20767 | 0.20767 | 0.0 | 15.84 Comm | 0.050457 | 0.050457 | 0.050457 | 0.0 | 3.85 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.05 Other | | 0.1012 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59607 ave 59607 max 59607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59607 Ave neighs/atom = 513.853 Neighbor list builds = 229 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436490 -2310.5359 -2310.5359 4763.6773 -1400.8519 946.75227 14745.132 -2310.5359 0 436500 -2310.5897 -2310.5897 3023.8183 6124.5713 253.27811 2693.6056 -2310.5897 0 436600 -2310.6037 -2310.6037 266.7514 534.72852 111.1895 154.33619 -2310.6037 0 436700 -2310.6038 -2310.6038 -4.7983738 -32.168653 31.385651 -13.612119 -2310.6038 0 436800 -2310.6038 -2310.6038 4.7471301 -11.599766 28.260602 -2.4194464 -2310.6038 0 436900 -2310.6038 -2310.6038 -0.60690566 1.2889815 -3.3466411 0.23694255 -2310.6038 0 437000 -2310.6038 -2310.6038 -0.00159551 -0.0028724883 -0.0015697579 -0.00034428368 -2310.6038 0 437100 -2310.6038 -2310.6038 -1.7688907e-05 2.873941e-05 7.939269e-06 -8.9745401e-05 -2310.6038 0 437200 -2310.6038 -2310.6038 4.2236952e-07 4.3341096e-07 4.1004771e-07 4.236499e-07 -2310.6038 0 437262 -2310.6038 -2310.6038 -6.1514244e-08 -7.1741097e-08 -8.0993997e-08 -3.1807637e-08 -2310.6038 0 Loop time of 1.22711 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 = -2310.5358933 -2310.60384547 -2310.60384547 Force two-norm initial, final = 16.667 1.69339e-10 Force max component initial, final = 15.9617 8.77037e-11 Final line search alpha, max atom move = 1 8.77037e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86144 | 0.86144 | 0.86144 | 0.0 | 70.20 Neigh | 0.21962 | 0.21962 | 0.21962 | 0.0 | 17.90 Comm | 0.049155 | 0.049155 | 0.049155 | 0.0 | 4.01 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.06 Other | | 0.09605 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 Neighbor list builds = 242 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437262 -2309.8425 -2309.8425 3745.2965 -1141.5463 735.0425 11642.393 -2309.8425 0 437300 -2309.8836 -2309.8836 587.64649 254.77666 1091.4694 416.69339 -2309.8836 0 437400 -2309.886 -2309.886 -101.12757 -158.39509 89.085381 -234.073 -2309.886 0 437500 -2309.886 -2309.886 -6.9942565 -8.611292 0.64336214 -13.01484 -2309.886 0 437600 -2309.886 -2309.886 -8.4722941 -11.737205 -9.8071524 -3.8725249 -2309.886 0 437700 -2309.886 -2309.886 1.0772607 0.87486603 0.72643072 1.6304853 -2309.886 0 437743 -2309.886 -2309.886 0.19251041 0.47626833 0.24817875 -0.14691586 -2309.886 0 Loop time of 0.839696 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 = -2309.84251211 -2309.88604793 -2309.88604793 Force two-norm initial, final = 13.1695 0.000632818 Force max component initial, final = 12.6073 0.000515902 Final line search alpha, max atom move = 1 0.000515902 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53909 | 0.53909 | 0.53909 | 0.0 | 64.20 Neigh | 0.2042 | 0.2042 | 0.2042 | 0.0 | 24.32 Comm | 0.035601 | 0.035601 | 0.035601 | 0.0 | 4.24 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.05 Other | | 0.06025 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 224 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437743 -2309.3258 -2309.3258 2715.3887 -1013.6713 506.93441 8652.9029 -2309.3258 0 437800 -2309.3493 -2309.3493 -1105.5376 -1808.0672 -1016.5562 -491.98933 -2309.3493 0 437900 -2309.3501 -2309.3501 -78.285332 52.696962 -232.62574 -54.927213 -2309.3501 0 438000 -2309.3502 -2309.3502 1.8549265 0.39983838 1.8440183 3.3209229 -2309.3502 0 438100 -2309.3502 -2309.3502 2.7546636 2.3281975 2.3580446 3.5777488 -2309.3502 0 438200 -2309.3502 -2309.3502 -0.011874227 -0.031984461 -0.03444854 0.03081032 -2309.3502 0 438294 -2309.3502 -2309.3502 0.014851107 -0.013309244 0.032501721 0.025360846 -2309.3502 0 Loop time of 0.883445 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 = -2309.32575274 -2309.35016487 -2309.35016487 Force two-norm initial, final = 9.80305 4.93043e-05 Force max component initial, final = 9.37268 3.5212e-05 Final line search alpha, max atom move = 1 3.5212e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6145 | 0.6145 | 0.6145 | 0.0 | 69.56 Neigh | 0.16402 | 0.16402 | 0.16402 | 0.0 | 18.57 Comm | 0.035903 | 0.035903 | 0.035903 | 0.0 | 4.06 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.05 Other | | 0.06847 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 Neighbor list builds = 180 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438294 -2308.9825 -2308.9825 1828.8698 -656.58183 365.99774 5777.1934 -2308.9825 0 438300 -2308.9895 -2308.9895 -407.92478 -401.31176 225.76236 -1048.2249 -2308.9895 0 438400 -2308.9934 -2308.9934 -79.135644 -198.3666 56.733879 -95.774211 -2308.9934 0 438500 -2308.9935 -2308.9935 -50.543675 4.0430438 -85.975313 -69.698755 -2308.9935 0 438600 -2308.9935 -2308.9935 2.4443069 0.044799412 1.5061107 5.7820106 -2308.9935 0 438700 -2308.9935 -2308.9935 0.072059289 0.049427833 -0.70717848 0.87392852 -2308.9935 0 438800 -2308.9935 -2308.9935 0.28214854 0.8423362 0.12746044 -0.12335103 -2308.9935 0 438900 -2308.9935 -2308.9935 0.052720568 -0.0074219993 0.082570687 0.083013017 -2308.9935 0 439000 -2308.9935 -2308.9935 -0.030088449 -0.045961583 -0.037320038 -0.0069837265 -2308.9935 0 439100 -2308.9935 -2308.9935 -1.2877345e-05 -3.6779082e-06 -2.2772133e-05 -1.2181993e-05 -2308.9935 0 439200 -2308.9935 -2308.9935 -2.4701242e-07 -2.9492068e-08 -3.248062e-07 -3.8673898e-07 -2308.9935 0 439237 -2308.9935 -2308.9935 1.3049397e-07 1.3524131e-07 7.7557391e-08 1.7868322e-07 -2308.9935 0 Loop time of 1.40138 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.98248158 -2308.99349116 -2308.99349116 Force two-norm initial, final = 6.5405 3.1514e-10 Force max component initial, final = 6.25907 1.93587e-10 Final line search alpha, max atom move = 1 1.93587e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0535 | 1.0535 | 1.0535 | 0.0 | 75.18 Neigh | 0.17516 | 0.17516 | 0.17516 | 0.0 | 12.50 Comm | 0.05331 | 0.05331 | 0.05331 | 0.0 | 3.80 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.06 Other | | 0.1184 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 Neighbor list builds = 168 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439237 -2308.8105 -2308.8105 951.29345 -240.9529 181.35613 2913.4771 -2308.8105 0 439300 -2308.8133 -2308.8133 -25.491669 -18.102994 -34.15068 -24.221333 -2308.8133 0 439400 -2308.8134 -2308.8134 4.0595244 2.8464687 2.7626753 6.5694292 -2308.8134 0 439500 -2308.8134 -2308.8134 1.3667413 0.21449267 2.9640147 0.92171645 -2308.8134 0 439600 -2308.8134 -2308.8134 -0.29392014 0.20285322 -0.74710699 -0.33750665 -2308.8134 0 439700 -2308.8134 -2308.8134 -0.0058923834 -0.018658726 0.045439149 -0.044457573 -2308.8134 0 439800 -2308.8134 -2308.8134 -0.0015124127 -0.0016918571 -0.0037025897 0.00085720874 -2308.8134 0 439900 -2308.8134 -2308.8134 -0.00025002808 -0.0001667392 -0.00031958414 -0.0002637609 -2308.8134 0 440000 -2308.8134 -2308.8134 7.8963569e-05 9.6792443e-05 1.6297284e-05 0.00012380098 -2308.8134 0 440011 -2308.8134 -2308.8134 -1.8817899e-05 -1.4596912e-05 -1.8061747e-05 -2.3795036e-05 -2308.8134 0 Loop time of 1.14976 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.81054676 -2308.8133749 -2308.8133749 Force two-norm initial, final = 3.28856 3.61635e-08 Force max component initial, final = 3.15695 2.57836e-08 Final line search alpha, max atom move = 1 2.57836e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86422 | 0.86422 | 0.86422 | 0.0 | 75.17 Neigh | 0.14224 | 0.14224 | 0.14224 | 0.0 | 12.37 Comm | 0.044965 | 0.044965 | 0.044965 | 0.0 | 3.91 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.06 Other | | 0.0975 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 Neighbor list builds = 156 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440011 -2308.8075 -2308.8075 14.929264 -32.334409 28.486002 48.636199 -2308.8075 0 440100 -2308.8075 -2308.8075 0.97244249 0.1149193 0.91783306 1.8845751 -2308.8075 0 440200 -2308.8075 -2308.8075 0.096922157 -0.2250645 0.38928151 0.12654947 -2308.8075 0 440263 -2308.8075 -2308.8075 0.67277454 0.61066082 1.1991509 0.20851188 -2308.8075 0 Loop time of 0.328225 on 1 procs for 252 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.80751734 -2308.80752022 -2308.80752022 Force two-norm initial, final = 0.0767457 0.00151762 Force max component initial, final = 0.0527045 0.00129946 Final line search alpha, max atom move = 1 0.00129946 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27376 | 0.27376 | 0.27376 | 0.0 | 83.41 Neigh | 0.010835 | 0.010835 | 0.010835 | 0.0 | 3.30 Comm | 0.012027 | 0.012027 | 0.012027 | 0.0 | 3.66 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.07 Other | | 0.03134 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 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 : 440263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440263 -2308.9747 -2308.9747 -795.94164 360.13981 -157.18259 -2590.7821 -2308.9747 0 440300 -2308.9769 -2308.9769 -161.75762 106.67432 -434.93695 -157.01023 -2308.9769 0 440400 -2308.9771 -2308.9771 15.458108 39.784306 -9.9172862 16.507303 -2308.9771 0 440500 -2308.9771 -2308.9771 -0.86814123 -1.5389111 1.140548 -2.2060605 -2308.9771 0 440600 -2308.9771 -2308.9771 0.66538595 0.43237723 0.93124534 0.63253528 -2308.9771 0 440700 -2308.9771 -2308.9771 0.060028763 0.0046100458 0.05825701 0.11721923 -2308.9771 0 440800 -2308.9771 -2308.9771 -0.070490859 -0.11781117 -0.12568639 0.032024984 -2308.9771 0 440900 -2308.9771 -2308.9771 -0.014127733 0.01270474 -0.063871099 0.0087831605 -2308.9771 0 441000 -2308.9771 -2308.9771 0.00021876182 0.00064223087 0.00099474775 -0.00098069318 -2308.9771 0 441100 -2308.9771 -2308.9771 1.1843119e-07 -3.5874935e-07 4.3101479e-07 2.8302814e-07 -2308.9771 0 441132 -2308.9771 -2308.9771 8.6938487e-06 4.1381175e-06 1.6556924e-05 5.386505e-06 -2308.9771 0 Loop time of 1.20466 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 = -2308.97471857 -2308.97706337 -2308.97706337 Force two-norm initial, final = 2.94259 1.94305e-08 Force max component initial, final = 2.8075 1.79409e-08 Final line search alpha, max atom move = 1 1.79409e-08 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95017 | 0.95017 | 0.95017 | 0.0 | 78.87 Neigh | 0.10075 | 0.10075 | 0.10075 | 0.0 | 8.36 Comm | 0.045444 | 0.045444 | 0.045444 | 0.0 | 3.77 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.06 Other | | 0.1073 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59503 ave 59503 max 59503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59503 Ave neighs/atom = 512.957 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441132 -2309.3121 -2309.3121 -1654.5708 605.61367 -318.97329 -5250.3526 -2309.3121 0 441200 -2309.3214 -2309.3214 5.8175282 10.889437 -60.913554 67.476702 -2309.3214 0 441300 -2309.3218 -2309.3218 -3.0183772 -1.8492689 -2.5582351 -4.6476274 -2309.3218 0 441400 -2309.3218 -2309.3218 0.49995206 0.68938004 0.60183098 0.20864516 -2309.3218 0 441500 -2309.3218 -2309.3218 0.50409851 -0.091477848 -0.93893369 2.5427071 -2309.3218 0 441549 -2309.3218 -2309.3218 0.18428585 0.62398214 -0.15602302 0.08489844 -2309.3218 0 Loop time of 0.667837 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.31205702 -2309.32180647 -2309.32180647 Force two-norm initial, final = 5.94499 0.000896759 Force max component initial, final = 5.68917 0.000676032 Final line search alpha, max atom move = 1 0.000676032 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45649 | 0.45649 | 0.45649 | 0.0 | 68.35 Neigh | 0.13107 | 0.13107 | 0.13107 | 0.0 | 19.63 Comm | 0.027809 | 0.027809 | 0.027809 | 0.0 | 4.16 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.05 Other | | 0.05205 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59559 ave 59559 max 59559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59559 Ave neighs/atom = 513.44 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441549 -2309.8224 -2309.8224 -2476.9925 836.83894 -456.68171 -7811.1348 -2309.8224 0 441600 -2309.8435 -2309.8435 -124.82697 8.18628 7.8027569 -390.46994 -2309.8435 0 441700 -2309.8445 -2309.8445 33.414215 10.109141 64.755858 25.377646 -2309.8445 0 441800 -2309.8445 -2309.8445 -3.6982098 -1.8201173 -5.7895711 -3.4849409 -2309.8445 0 441900 -2309.8445 -2309.8445 -1.6011846 -1.5912418 -1.631528 -1.5807841 -2309.8445 0 442000 -2309.8445 -2309.8445 -0.30754647 1.8740854 -4.2015085 1.4047837 -2309.8445 0 442100 -2309.8445 -2309.8445 -0.014250542 0.22376295 -0.058483055 -0.20803153 -2309.8445 0 442200 -2309.8445 -2309.8445 0.15782167 0.45296051 -0.13722896 0.15773347 -2309.8445 0 442300 -2309.8445 -2309.8445 -0.047762017 -0.12343135 0.067805956 -0.087660662 -2309.8445 0 442400 -2309.8445 -2309.8445 0.00032313525 -0.0038743187 0.012906407 -0.0080626823 -2309.8445 0 442500 -2309.8445 -2309.8445 0.0036149952 0.0035378964 -0.00071740117 0.0080244903 -2309.8445 0 442600 -2309.8445 -2309.8445 -0.00012156999 0.00015204107 -0.001097981 0.00058122999 -2309.8445 0 442700 -2309.8445 -2309.8445 8.4407071e-07 2.0115195e-06 1.9070947e-06 -1.386402e-06 -2309.8445 0 442706 -2309.8445 -2309.8445 1.470715e-07 3.2520301e-07 -1.4726803e-07 2.6327953e-07 -2309.8445 0 Loop time of 1.6723 on 1 procs for 1157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.8224463 -2309.84448034 -2309.84448034 Force two-norm initial, final = 8.83726 2.05494e-09 Force max component initial, final = 8.46282 4.2076e-10 Final line search alpha, max atom move = 1 4.2076e-10 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2651 | 1.2651 | 1.2651 | 0.0 | 75.65 Neigh | 0.19756 | 0.19756 | 0.19756 | 0.0 | 11.81 Comm | 0.065108 | 0.065108 | 0.065108 | 0.0 | 3.89 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.06 Other | | 0.1433 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59583 ave 59583 max 59583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59583 Ave neighs/atom = 513.647 Neighbor list builds = 220 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442706 -2310.5099 -2310.5099 -3367.0645 957.73092 -698.56262 -10360.362 -2310.5099 0 442800 -2310.5479 -2310.5479 -77.504124 -95.503556 -93.938962 -43.069853 -2310.5479 0 442900 -2310.5491 -2310.5491 1.8908837 9.0639828 -0.22951996 -3.1618118 -2310.5491 0 443000 -2310.5491 -2310.5491 -0.30302563 9.9148072 -3.6015936 -7.2222905 -2310.5491 0 443100 -2310.5491 -2310.5491 3.1198307 10.471043 -4.6534424 3.5418915 -2310.5491 0 443200 -2310.5491 -2310.5491 0.29156946 0.73591559 0.11892419 0.0198686 -2310.5491 0 443292 -2310.5491 -2310.5491 -0.07261881 -0.16586571 0.046615879 -0.098606599 -2310.5491 0 Loop time of 0.887792 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 = -2310.50985464 -2310.54907339 -2310.54907339 Force two-norm initial, final = 11.7083 0.000217938 Force max component initial, final = 11.2224 0.000179612 Final line search alpha, max atom move = 1 0.000179612 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64021 | 0.64021 | 0.64021 | 0.0 | 72.11 Neigh | 0.13841 | 0.13841 | 0.13841 | 0.0 | 15.59 Comm | 0.035765 | 0.035765 | 0.035765 | 0.0 | 4.03 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.06 Other | | 0.0728 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 154 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 : 443292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443292 -2311.3763 -2311.3763 -4104.8355 1129.0617 -806.78876 -12636.779 -2311.3763 0 443300 -2311.4172 -2311.4172 -904.23607 -1521.3188 113.03064 -1304.42 -2311.4172 0 443400 -2311.4365 -2311.4365 18.289587 -234.93683 383.73363 -93.92804 -2311.4365 0 443500 -2311.4366 -2311.4366 6.1982304 -0.042303581 16.127265 2.5097298 -2311.4366 0 443600 -2311.4366 -2311.4366 2.2790758 3.4602568 -0.17407114 3.5510417 -2311.4366 0 443700 -2311.4366 -2311.4366 -0.75478596 -0.92739859 -0.66945299 -0.6675063 -2311.4366 0 443800 -2311.4366 -2311.4366 0.2816368 -0.030550645 0.10052801 0.77493302 -2311.4366 0 443900 -2311.4366 -2311.4366 -0.28959999 -0.40182853 -0.1321787 -0.33479273 -2311.4366 0 444000 -2311.4366 -2311.4366 0.017142196 0.011587222 -0.0041826543 0.044022019 -2311.4366 0 444100 -2311.4366 -2311.4366 0.0014537825 0.0017825779 0.0015264685 0.001052301 -2311.4366 0 444200 -2311.4366 -2311.4366 5.8353406e-07 6.8128646e-07 4.8198657e-06 -3.75055e-06 -2311.4366 0 444268 -2311.4366 -2311.4366 6.9489913e-07 3.4787257e-06 -1.0686957e-06 -3.2533262e-07 -2311.4366 0 Loop time of 1.4177 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.37632646 -2311.4365927 -2311.4365927 Force two-norm initial, final = 14.2824 4.06088e-09 Force max component initial, final = 13.6845 3.76568e-09 Final line search alpha, max atom move = 1 3.76568e-09 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0707 | 1.0707 | 1.0707 | 0.0 | 75.52 Neigh | 0.16988 | 0.16988 | 0.16988 | 0.0 | 11.98 Comm | 0.054998 | 0.054998 | 0.054998 | 0.0 | 3.88 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.06 Other | | 0.1211 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 189 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 : 444268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444268 -2312.4193 -2312.4193 -4788.5003 1286.6663 -920.75036 -14731.417 -2312.4193 0 444300 -2312.4962 -2312.4962 -1008.5142 -1454.1784 -1309.1033 -262.2608 -2312.4962 0 444400 -2312.5028 -2312.5028 -369.06831 -284.48553 -284.33098 -538.38842 -2312.5028 0 444500 -2312.5029 -2312.5029 -15.968802 -48.835572 -29.962142 30.891308 -2312.5029 0 444600 -2312.5029 -2312.5029 0.85999649 0.70846065 0.80134321 1.0701856 -2312.5029 0 444700 -2312.5029 -2312.5029 -0.0063502988 -0.015067919 -0.0041952061 0.00021222852 -2312.5029 0 444800 -2312.5029 -2312.5029 0.00022887057 -0.00042540945 0.0010185328 9.3488402e-05 -2312.5029 0 444831 -2312.5029 -2312.5029 -0.00072276454 -0.0013457398 -0.0012082485 0.00038569463 -2312.5029 0 Loop time of 0.915809 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.41931771 -2312.50288702 -2312.50288702 Force two-norm initial, final = 16.6519 2.65805e-06 Force max component initial, final = 15.9473 1.45615e-06 Final line search alpha, max atom move = 1 1.45615e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.619 | 0.619 | 0.619 | 0.0 | 67.59 Neigh | 0.18631 | 0.18631 | 0.18631 | 0.0 | 20.34 Comm | 0.038711 | 0.038711 | 0.038711 | 0.0 | 4.23 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.05 Other | | 0.07118 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 207 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444831 -2313.622 -2313.622 -5414.1988 1297.4413 -1072.3898 -16467.648 -2313.622 0 444900 -2313.7249 -2313.7249 -77.165584 -645.34486 -304.38529 718.2334 -2313.7249 0 445000 -2313.729 -2313.729 38.369389 42.65162 42.860636 29.595912 -2313.729 0 445100 -2313.7291 -2313.7291 -1.8438432 4.005697 30.949911 -40.487138 -2313.7291 0 445200 -2313.7291 -2313.7291 -0.067872286 -0.72106297 2.3402892 -1.8228431 -2313.7291 0 445300 -2313.7291 -2313.7291 -2.9187859 -7.5098644 -1.4776557 0.23116252 -2313.7291 0 445400 -2313.7291 -2313.7291 -0.0095902522 -0.07911552 0.02756613 0.022778634 -2313.7291 0 445443 -2313.7291 -2313.7291 -0.074133482 -0.047908475 -0.063681029 -0.11081094 -2313.7291 0 Loop time of 1.01854 on 1 procs for 612 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.62204546 -2313.72913078 -2313.72913078 Force two-norm initial, final = 18.6121 0.000151229 Force max component initial, final = 17.8198 0.000119914 Final line search alpha, max atom move = 1 0.000119914 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67286 | 0.67286 | 0.67286 | 0.0 | 66.06 Neigh | 0.21268 | 0.21268 | 0.21268 | 0.0 | 20.88 Comm | 0.05494 | 0.05494 | 0.05494 | 0.0 | 5.39 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.05 Other | | 0.07742 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 236 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445443 -2314.9506 -2314.9506 -5801.3935 1224.239 -1096.7287 -17531.691 -2314.9506 0 445500 -2315.0703 -2315.0703 -265.51186 778.36791 -888.6822 -686.22129 -2315.0703 0 445600 -2315.0748 -2315.0748 35.2524 46.113114 40.655762 18.988323 -2315.0748 0 445700 -2315.0748 -2315.0748 0.37484278 -3.2141263 0.070847754 4.2678069 -2315.0748 0 445800 -2315.0748 -2315.0748 -0.85736602 -1.9210179 -1.7843253 1.1332452 -2315.0748 0 445900 -2315.0748 -2315.0748 -4.3796168 -4.7398172 5.0470372 -13.44607 -2315.0748 0 446000 -2315.0748 -2315.0748 -2.5733653 -1.1019765 -3.2099572 -3.4081621 -2315.0748 0 446100 -2315.0748 -2315.0748 0.17650563 0.55977292 0.15623199 -0.18648802 -2315.0748 0 446200 -2315.0748 -2315.0748 0.0057397415 -0.05070296 0.11220407 -0.044281883 -2315.0748 0 446300 -2315.0748 -2315.0748 5.321622e-05 -0.0010488726 0.00017673429 0.0010317869 -2315.0748 0 446324 -2315.0748 -2315.0748 1.420495e-05 5.1400269e-06 1.5777298e-05 2.1697526e-05 -2315.0748 0 Loop time of 1.3847 on 1 procs for 881 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.95055943 -2315.0748486 -2315.0748486 Force two-norm initial, final = 19.8122 5.18699e-08 Force max component initial, final = 18.9629 2.34699e-08 Final line search alpha, max atom move = 1 2.34699e-08 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95893 | 0.95893 | 0.95893 | 0.0 | 69.25 Neigh | 0.25589 | 0.25589 | 0.25589 | 0.0 | 18.48 Comm | 0.057836 | 0.057836 | 0.057836 | 0.0 | 4.18 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.05 Other | | 0.1111 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 286 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446324 -2316.3301 -2316.3301 -5837.6538 1062.6029 -1003.8198 -17571.745 -2316.3301 0 446400 -2316.4549 -2316.4549 141.75286 103.285 -402.94866 724.92223 -2316.4549 0 446500 -2316.4572 -2316.4572 -53.802167 -141.93093 -33.398159 13.92259 -2316.4572 0 446600 -2316.4572 -2316.4572 -0.72078591 21.317764 -17.928475 -5.5516466 -2316.4572 0 446700 -2316.4572 -2316.4572 -0.77789823 -0.42084633 -16.273163 14.360315 -2316.4572 0 446800 -2316.4572 -2316.4572 -0.071253219 0.14341915 -0.14124203 -0.21593678 -2316.4572 0 446900 -2316.4572 -2316.4572 0.0038736404 -0.0098209284 -0.011996487 0.033438336 -2316.4572 0 447000 -2316.4572 -2316.4572 0.0083162307 0.0080613413 0.010701402 0.0061859482 -2316.4572 0 447100 -2316.4572 -2316.4572 9.951008e-05 9.60731e-05 0.00010359594 9.8861206e-05 -2316.4572 0 447110 -2316.4572 -2316.4572 -1.0889779e-05 -1.331462e-05 -1.0066549e-05 -9.2881688e-06 -2316.4572 0 Loop time of 1.22892 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 = -2316.33013138 -2316.45722469 -2316.45722469 Force two-norm initial, final = 19.8537 2.11302e-08 Force max component initial, final = 18.9975 1.43867e-08 Final line search alpha, max atom move = 1 1.43867e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85567 | 0.85567 | 0.85567 | 0.0 | 69.63 Neigh | 0.22221 | 0.22221 | 0.22221 | 0.0 | 18.08 Comm | 0.051031 | 0.051031 | 0.051031 | 0.0 | 4.15 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.05 Other | | 0.09919 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 248 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447110 -2317.6321 -2317.6321 -5430.1136 695.93677 -845.82471 -16140.453 -2317.6321 0 447200 -2317.7382 -2317.7382 231.35158 333.41456 637.27711 -276.63693 -2317.7382 0 447300 -2317.7398 -2317.7398 5.6164189 -10.574018 0.75130517 26.67197 -2317.7398 0 447400 -2317.7398 -2317.7398 9.3719515 -9.2048672 22.5418 14.778922 -2317.7398 0 447500 -2317.7398 -2317.7398 -2.5493444 2.0207554 -9.7192008 0.050412101 -2317.7398 0 447600 -2317.7398 -2317.7398 0.25347143 0.063213924 2.4680394 -1.770839 -2317.7398 0 447700 -2317.7398 -2317.7398 0.035032998 0.02402891 0.048564131 0.032505954 -2317.7398 0 447800 -2317.7398 -2317.7398 -0.002342304 6.2894839e-05 0.0024081245 -0.0094979313 -2317.7398 0 447870 -2317.7398 -2317.7398 -2.2146425e-06 -3.5061933e-06 -3.062552e-06 -7.5182262e-08 -2317.7398 0 Loop time of 1.21144 on 1 procs for 760 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.63213158 -2317.73984262 -2317.73984262 Force two-norm initial, final = 18.2224 2.26337e-08 Force max component initial, final = 17.4423 6.76191e-09 Final line search alpha, max atom move = 1 6.76191e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8283 | 0.8283 | 0.8283 | 0.0 | 68.37 Neigh | 0.23637 | 0.23637 | 0.23637 | 0.0 | 19.51 Comm | 0.050804 | 0.050804 | 0.050804 | 0.0 | 4.19 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.06 Other | | 0.09506 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 264 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447870 -2318.6675 -2318.6675 -4293.3112 163.71035 -537.32186 -12506.322 -2318.6675 0 447900 -2318.7262 -2318.7262 -413.47938 175.34016 -1599.3215 183.54316 -2318.7262 0 448000 -2318.7315 -2318.7315 -275.07567 -97.533652 -617.45857 -110.23479 -2318.7315 0 448100 -2318.7316 -2318.7316 -5.6361506 -23.931542 -7.0549864 14.078077 -2318.7316 0 448200 -2318.7316 -2318.7316 -5.1448802 -2.8371832 0.28375029 -12.881208 -2318.7316 0 448300 -2318.7316 -2318.7316 -0.14091594 -1.842558 -3.3621026 4.7819127 -2318.7316 0 448400 -2318.7316 -2318.7316 -0.28666746 -0.50756088 -0.29716391 -0.055277597 -2318.7316 0 448500 -2318.7316 -2318.7316 -0.2258742 -0.63829197 0.32532458 -0.36465522 -2318.7316 0 448600 -2318.7316 -2318.7316 -0.25211401 -0.095189462 -0.36679713 -0.29435543 -2318.7316 0 448700 -2318.7316 -2318.7316 -0.00087260329 0.0086091149 0.0015562474 -0.012783172 -2318.7316 0 448800 -2318.7316 -2318.7316 -2.956955e-05 -4.8432433e-05 -3.9768671e-05 -5.0754659e-07 -2318.7316 0 448900 -2318.7316 -2318.7316 -1.8373307e-06 3.2773593e-06 -5.0647048e-06 -3.7246467e-06 -2318.7316 0 449000 -2318.7316 -2318.7316 -7.4279852e-07 -7.4601682e-07 -2.2594137e-06 7.7703494e-07 -2318.7316 0 449029 -2318.7316 -2318.7316 2.8639126e-08 6.586411e-08 6.153727e-10 1.9437894e-08 -2318.7316 0 Loop time of 1.73704 on 1 procs for 1159 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.66745053 -2318.73159472 -2318.73159472 Force two-norm initial, final = 14.1097 1.46742e-10 Force max component initial, final = 13.5096 7.1119e-11 Final line search alpha, max atom move = 1 7.1119e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2596 | 1.2596 | 1.2596 | 0.0 | 72.51 Neigh | 0.26271 | 0.26271 | 0.26271 | 0.0 | 15.12 Comm | 0.069732 | 0.069732 | 0.069732 | 0.0 | 4.01 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.06 Other | | 0.1437 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 294 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449029 -2319.2171 -2319.2171 -2200.3484 -294.98737 108.55174 -6414.6097 -2319.2171 0 449100 -2319.2332 -2319.2332 137.18015 268.29788 -11.222709 154.46527 -2319.2332 0 449200 -2319.2336 -2319.2336 -5.6111002 -8.5841493 42.375183 -50.624334 -2319.2336 0 449300 -2319.2336 -2319.2336 1.1280959 2.3987844 7.2613577 -6.2758544 -2319.2336 0 449400 -2319.2336 -2319.2336 0.40449014 1.298534 -0.16698549 0.081921916 -2319.2336 0 449500 -2319.2336 -2319.2336 0.14155489 0.090275347 0.022735181 0.31165415 -2319.2336 0 449600 -2319.2336 -2319.2336 -0.019835842 -0.0036938853 -0.039098731 -0.016714909 -2319.2336 0 449644 -2319.2336 -2319.2336 -3.9548751e-05 0.00039881677 -0.0004104927 -0.00010697032 -2319.2336 0 Loop time of 0.912898 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21710854 -2319.23361698 -2319.23361698 Force two-norm initial, final = 7.24368 7.73756e-07 Force max component initial, final = 6.92712 4.43226e-07 Final line search alpha, max atom move = 1 4.43226e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67146 | 0.67146 | 0.67146 | 0.0 | 73.55 Neigh | 0.12779 | 0.12779 | 0.12779 | 0.0 | 14.00 Comm | 0.03639 | 0.03639 | 0.03639 | 0.0 | 3.99 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.06 Other | | 0.07663 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 142 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449644 -2319.1356 -2319.1356 416.38319 -917.79939 841.87161 1325.0773 -2319.1356 0 449700 -2319.1363 -2319.1363 -175.46932 -158.88822 -275.21506 -92.304674 -2319.1363 0 449800 -2319.1363 -2319.1363 -1.6833462 -4.0969394 0.1168704 -1.0699697 -2319.1363 0 449900 -2319.1363 -2319.1363 0.92340028 -5.6908256 -1.1055329 9.5665594 -2319.1363 0 450000 -2319.1363 -2319.1363 0.09850328 0.13251259 0.53971518 -0.37671794 -2319.1363 0 450100 -2319.1363 -2319.1363 -0.0050858723 0.0030919723 -0.0043528653 -0.013996724 -2319.1363 0 450200 -2319.1363 -2319.1363 -3.4902293e-06 -5.2942613e-06 1.2274516e-05 -1.7450943e-05 -2319.1363 0 450300 -2319.1363 -2319.1363 -4.3876085e-06 -3.4038657e-06 -6.6820459e-06 -3.076914e-06 -2319.1363 0 450317 -2319.1363 -2319.1363 7.6820764e-07 3.5964966e-07 3.9008272e-07 1.5548905e-06 -2319.1363 0 Loop time of 0.932776 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 = -2319.13557016 -2319.13628341 -2319.13628341 Force two-norm initial, final = 2.0098 1.79551e-09 Force max component initial, final = 1.43074 1.67886e-09 Final line search alpha, max atom move = 1 1.67886e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73496 | 0.73496 | 0.73496 | 0.0 | 78.79 Neigh | 0.078781 | 0.078781 | 0.078781 | 0.0 | 8.45 Comm | 0.035203 | 0.035203 | 0.035203 | 0.0 | 3.77 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.06 Other | | 0.08312 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 450317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450317 -2318.4577 -2318.4577 2947.1441 -1609.593 1543.2801 8907.7451 -2318.4577 0 450400 -2318.4869 -2318.4869 -57.499312 -197.05886 -6.5451086 31.106031 -2318.4869 0 450500 -2318.4871 -2318.4871 0.62556374 23.756828 -34.12218 12.242044 -2318.4871 0 450600 -2318.4871 -2318.4871 5.7178422 4.0184088 8.7147234 4.4203944 -2318.4871 0 450700 -2318.4871 -2318.4871 1.5246261 2.1849035 1.794622 0.59435274 -2318.4871 0 450800 -2318.4871 -2318.4871 0.52566621 -1.5440398 0.95173533 2.1693031 -2318.4871 0 450857 -2318.4871 -2318.4871 -0.16196035 -0.1331575 -0.1147642 -0.23795935 -2318.4871 0 Loop time of 0.902934 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 = -2318.4577199 -2318.487125 -2318.487125 Force two-norm initial, final = 10.3392 0.000332993 Force max component initial, final = 9.61831 0.000256927 Final line search alpha, max atom move = 1 0.000256927 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59016 | 0.59016 | 0.59016 | 0.0 | 65.36 Neigh | 0.20469 | 0.20469 | 0.20469 | 0.0 | 22.67 Comm | 0.038828 | 0.038828 | 0.038828 | 0.0 | 4.30 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.05 Other | | 0.06868 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 227 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450857 -2317.383 -2317.383 5118.1127 -1724.1657 2087.6469 14990.857 -2317.383 0 450900 -2317.456 -2317.456 327.55997 395.95275 438.55675 148.1704 -2317.456 0 451000 -2317.4596 -2317.4596 9.1926807 46.182615 -37.403097 18.798525 -2317.4596 0 451100 -2317.4597 -2317.4597 2.1472373 -22.565645 17.784925 11.222432 -2317.4597 0 451200 -2317.4597 -2317.4597 0.63645041 3.0955177 -1.8369109 0.65074442 -2317.4597 0 451300 -2317.4597 -2317.4597 1.4327642 12.200611 -2.1655474 -5.7367715 -2317.4597 0 451400 -2317.4597 -2317.4597 0.089101972 0.23941871 0.075359915 -0.047472709 -2317.4597 0 451500 -2317.4597 -2317.4597 0.018839876 0.059876629 -0.039917302 0.036560302 -2317.4597 0 451600 -2317.4597 -2317.4597 -1.5294937e-06 0.00068430385 3.8934818e-05 -0.00072782715 -2317.4597 0 451700 -2317.4597 -2317.4597 -2.8900528e-08 1.495437e-07 -5.6666932e-08 -1.7957835e-07 -2317.4597 0 451800 -2317.4597 -2317.4597 -6.9632466e-08 -9.7829343e-08 8.2264448e-08 -1.933325e-07 -2317.4597 0 451813 -2317.4597 -2317.4597 6.684836e-09 3.2453622e-08 -2.2113624e-08 9.71451e-09 -2317.4597 0 Loop time of 1.42931 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.38303979 -2317.45968633 -2317.45968633 Force two-norm initial, final = 17.1382 6.87851e-11 Force max component initial, final = 16.1896 3.50652e-11 Final line search alpha, max atom move = 1 3.50652e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0384 | 1.0384 | 1.0384 | 0.0 | 72.65 Neigh | 0.21179 | 0.21179 | 0.21179 | 0.0 | 14.82 Comm | 0.058026 | 0.058026 | 0.058026 | 0.0 | 4.06 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.06 Other | | 0.1201 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 235 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451813 -2316.1458 -2316.1458 6043.7572 -2019.728 2203.1133 17947.886 -2316.1458 0 451900 -2316.2519 -2316.2519 82.08236 -97.346581 -12.493721 356.08738 -2316.2519 0 452000 -2316.2531 -2316.2531 -126.55867 -161.80014 -90.343316 -127.53255 -2316.2531 0 452100 -2316.2531 -2316.2531 -5.8734393 -13.038202 -6.8977893 2.3156731 -2316.2531 0 452200 -2316.2531 -2316.2531 2.1709554 7.8590967 2.4051968 -3.7514272 -2316.2531 0 452300 -2316.2531 -2316.2531 -0.3458923 0.74155112 -0.14003844 -1.6391896 -2316.2531 0 452400 -2316.2531 -2316.2531 0.55760476 0.84180774 0.41528565 0.41572089 -2316.2531 0 452500 -2316.2531 -2316.2531 1.2782042 1.8464501 0.71146819 1.2766945 -2316.2531 0 452600 -2316.2531 -2316.2531 -0.39981541 -0.3406984 -0.50373414 -0.35501368 -2316.2531 0 452620 -2316.2531 -2316.2531 -0.25095843 -0.34651425 -0.13021721 -0.27614382 -2316.2531 0 Loop time of 1.22589 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 = -2316.14580209 -2316.25313513 -2316.25313513 Force two-norm initial, final = 20.4782 0.000550467 Force max component initial, final = 19.3893 0.000374539 Final line search alpha, max atom move = 1 0.000374539 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88538 | 0.88538 | 0.88538 | 0.0 | 72.22 Neigh | 0.18824 | 0.18824 | 0.18824 | 0.0 | 15.36 Comm | 0.049734 | 0.049734 | 0.049734 | 0.0 | 4.06 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.06 Other | | 0.1017 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 209 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452620 -2315.4663 -2315.4663 3695.0891 822.04428 -584.46571 10847.689 -2315.4663 0 452700 -2315.5056 -2315.5056 -189.49453 -401.08335 -17.668281 -149.73195 -2315.5056 0 452800 -2315.5066 -2315.5066 -2.3288203 -1.1740169 -0.23301742 -5.5794266 -2315.5066 0 452900 -2315.5066 -2315.5066 -6.0820441 -1.5492239 -8.4335222 -8.263386 -2315.5066 0 453000 -2315.5066 -2315.5066 -0.92056029 -0.1952297 -0.80521932 -1.7612319 -2315.5066 0 453100 -2315.5066 -2315.5066 -0.22775923 -0.32338017 0.90726143 -1.267159 -2315.5066 0 453119 -2315.5066 -2315.5066 0.16771428 0.2302319 0.052741099 0.22016983 -2315.5066 0 Loop time of 0.794772 on 1 procs for 499 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.46628335 -2315.5065809 -2315.5065809 Force two-norm initial, final = 12.2679 0.000483208 Force max component initial, final = 11.7233 0.000248876 Final line search alpha, max atom move = 1 0.000248876 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54704 | 0.54704 | 0.54704 | 0.0 | 68.83 Neigh | 0.15108 | 0.15108 | 0.15108 | 0.0 | 19.01 Comm | 0.033103 | 0.033103 | 0.033103 | 0.0 | 4.17 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.06 Other | | 0.063 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 168 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 : 453119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453119 -2314.1204 -2314.1204 6378.9672 -1998.4286 1767.929 19367.401 -2314.1204 0 453200 -2314.2408 -2314.2408 -1799.1344 -1655.5613 -1253.2708 -2488.5712 -2314.2408 0 453300 -2314.2422 -2314.2422 63.845026 284.51174 -77.073931 -15.902731 -2314.2422 0 453400 -2314.2423 -2314.2423 -1.0611402 0.085048549 -6.7933792 3.5249101 -2314.2423 0 453500 -2314.2423 -2314.2423 1.6710086 11.162254 -3.843406 -2.3058222 -2314.2423 0 453600 -2314.2423 -2314.2423 2.4084103 0.49151952 1.8597284 4.8739829 -2314.2423 0 453700 -2314.2423 -2314.2423 -0.0020822403 -0.011676568 0.033301361 -0.027871514 -2314.2423 0 453800 -2314.2423 -2314.2423 -0.034136289 -0.047718015 -0.046294369 -0.0083964829 -2314.2423 0 453900 -2314.2423 -2314.2423 -0.0028458869 -0.0035753927 -0.0052311776 0.0002689097 -2314.2423 0 454000 -2314.2423 -2314.2423 -0.00036827355 4.2143936e-05 -0.00079517192 -0.00035179267 -2314.2423 0 454100 -2314.2423 -2314.2423 5.200278e-07 8.5856952e-08 8.8340589e-07 5.9082057e-07 -2314.2423 0 454109 -2314.2423 -2314.2423 -1.3367436e-07 -3.8287695e-07 2.3651021e-07 -2.5465636e-07 -2314.2423 0 Loop time of 1.47333 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.12043299 -2314.24231804 -2314.24231804 Force two-norm initial, final = 22.0052 5.92613e-10 Force max component initial, final = 20.9359 4.14107e-10 Final line search alpha, max atom move = 1 4.14107e-10 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0876 | 1.0876 | 1.0876 | 0.0 | 73.82 Neigh | 0.20129 | 0.20129 | 0.20129 | 0.0 | 13.66 Comm | 0.058724 | 0.058724 | 0.058724 | 0.0 | 3.99 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.06 Other | | 0.1247 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59664 ave 59664 max 59664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59664 Ave neighs/atom = 514.345 Neighbor list builds = 223 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454109 -2312.986 -2312.986 5969.2208 -1791.4921 1595.3334 18103.821 -2312.986 0 454200 -2313.0897 -2313.0897 660.05927 284.23025 1195.3394 500.60815 -2313.0897 0 454300 -2313.0902 -2313.0902 12.909767 -77.474346 111.12196 5.0816839 -2313.0902 0 454400 -2313.0903 -2313.0903 -16.010923 -26.907803 2.7542819 -23.879248 -2313.0903 0 454500 -2313.0903 -2313.0903 -17.97301 -12.45947 -26.550977 -14.908582 -2313.0903 0 454600 -2313.0903 -2313.0903 1.4511405 0.55390842 1.1373272 2.6621857 -2313.0903 0 454700 -2313.0903 -2313.0903 -0.361597 -0.49154304 -0.30240471 -0.29084325 -2313.0903 0 454800 -2313.0903 -2313.0903 -0.56957875 -0.89731098 -0.55141672 -0.26000855 -2313.0903 0 Loop time of 1.12602 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.9860305 -2313.09027673 -2313.09027673 Force two-norm initial, final = 20.5339 0.0015803 Force max component initial, final = 19.5783 0.000970865 Final line search alpha, max atom move = 1 0.000970865 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7598 | 0.7598 | 0.7598 | 0.0 | 67.48 Neigh | 0.23221 | 0.23221 | 0.23221 | 0.0 | 20.62 Comm | 0.04697 | 0.04697 | 0.04697 | 0.0 | 4.17 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.05 Other | | 0.0863 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59672 ave 59672 max 59672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59672 Ave neighs/atom = 514.414 Neighbor list builds = 257 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454800 -2312.0136 -2312.0136 5178.8095 -1597.1549 1374.7381 15758.845 -2312.0136 0 454900 -2312.0924 -2312.0924 -38.47229 -63.008135 -25.6916 -26.717136 -2312.0924 0 455000 -2312.0931 -2312.0931 -46.529444 -47.206359 -76.224559 -16.157415 -2312.0931 0 455100 -2312.0931 -2312.0931 -9.401101 -8.0993439 1.4476192 -21.551579 -2312.0931 0 455200 -2312.0931 -2312.0931 0.6050991 -0.98371282 -0.68606085 3.485071 -2312.0931 0 455300 -2312.0931 -2312.0931 -0.336075 -1.3969525 0.49139317 -0.10266569 -2312.0931 0 455400 -2312.0931 -2312.0931 0.38343548 0.27822268 0.66494124 0.20714253 -2312.0931 0 455500 -2312.0931 -2312.0931 -0.24705621 0.063748633 -0.015280528 -0.78963674 -2312.0931 0 455600 -2312.0931 -2312.0931 -0.013005032 -0.029717701 0.066438947 -0.075736343 -2312.0931 0 455700 -2312.0931 -2312.0931 -0.0079001259 -0.017451394 -0.0054724076 -0.00077657634 -2312.0931 0 455800 -2312.0931 -2312.0931 8.7669392e-07 -6.3292136e-08 -7.7628402e-06 1.0456214e-05 -2312.0931 0 455864 -2312.0931 -2312.0931 2.9424191e-07 1.7187165e-06 -1.2753617e-06 4.3937097e-07 -2312.0931 0 Loop time of 1.5573 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.01364486 -2312.09314321 -2312.09314321 Force two-norm initial, final = 17.8737 5.07076e-09 Force max component initial, final = 17.0492 1.86023e-09 Final line search alpha, max atom move = 1 1.86023e-09 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1655 | 1.1655 | 1.1655 | 0.0 | 74.84 Neigh | 0.19801 | 0.19801 | 0.19801 | 0.0 | 12.72 Comm | 0.060803 | 0.060803 | 0.060803 | 0.0 | 3.90 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.05 Other | | 0.132 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 219 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455864 -2311.2166 -2311.2166 4216.1208 -1464.9533 1085.109 13028.207 -2311.2166 0 455900 -2311.2675 -2311.2675 -11.380989 213.93248 -1628.52 1380.4446 -2311.2675 0 456000 -2311.2713 -2311.2713 -5.6936291 -0.29033619 19.087234 -35.877785 -2311.2713 0 456100 -2311.2714 -2311.2714 2.419333 11.474483 -5.8138873 1.5974032 -2311.2714 0 456200 -2311.2714 -2311.2714 -1.1365657 -1.6194765 -1.7319247 -0.058295979 -2311.2714 0 456300 -2311.2714 -2311.2714 -1.0175559 13.304241 2.3363593 -18.693268 -2311.2714 0 456400 -2311.2714 -2311.2714 0.25202252 -0.28292347 1.7156936 -0.67670255 -2311.2714 0 456500 -2311.2714 -2311.2714 -0.19431108 -0.17450855 -0.17493567 -0.23348901 -2311.2714 0 456522 -2311.2714 -2311.2714 -0.12083942 -0.13324832 -0.1396979 -0.089572024 -2311.2714 0 Loop time of 1.08337 on 1 procs for 658 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.21663396 -2311.2713829 -2311.2713829 Force two-norm initial, final = 14.7842 0.000231059 Force max component initial, final = 14.1001 0.000151232 Final line search alpha, max atom move = 1 0.000151232 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72334 | 0.72334 | 0.72334 | 0.0 | 66.77 Neigh | 0.23143 | 0.23143 | 0.23143 | 0.0 | 21.36 Comm | 0.045311 | 0.045311 | 0.045311 | 0.0 | 4.18 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.05 Other | | 0.08257 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59607 ave 59607 max 59607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59607 Ave neighs/atom = 513.853 Neighbor list builds = 256 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456522 -2310.5986 -2310.5986 3349.7772 -1143.6363 868.67363 10324.294 -2310.5986 0 456600 -2310.6317 -2310.6317 -62.493219 -154.40485 6.4017393 -39.476548 -2310.6317 0 456700 -2310.6325 -2310.6325 15.530483 -11.314566 9.9532447 47.952769 -2310.6325 0 456800 -2310.6325 -2310.6325 1.9816336 -0.49315463 5.4268536 1.0112017 -2310.6325 0 456900 -2310.6325 -2310.6325 0.3502445 -4.4818494 1.4112179 4.121365 -2310.6325 0 457000 -2310.6325 -2310.6325 -0.41211357 -0.69195044 -0.39369731 -0.15069295 -2310.6325 0 457100 -2310.6325 -2310.6325 -0.2034217 -0.28644083 0.049449091 -0.37327335 -2310.6325 0 457200 -2310.6325 -2310.6325 0.021285343 0.039764487 0.027780538 -0.0036889939 -2310.6325 0 457249 -2310.6325 -2310.6325 4.469076e-05 0.00055387404 0.00045640009 -0.00087620185 -2310.6325 0 Loop time of 1.11576 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.5986465 -2310.63253133 -2310.63253133 Force two-norm initial, final = 11.6984 2.63362e-06 Force max component initial, final = 11.1771 9.48571e-07 Final line search alpha, max atom move = 1 9.48571e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79719 | 0.79719 | 0.79719 | 0.0 | 71.45 Neigh | 0.18246 | 0.18246 | 0.18246 | 0.0 | 16.35 Comm | 0.045017 | 0.045017 | 0.045017 | 0.0 | 4.03 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.05 Other | | 0.09034 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 202 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457249 -2310.159 -2310.159 2274.1774 -951.8801 580.96552 7193.4469 -2310.159 0 457300 -2310.1756 -2310.1756 -130.67967 -401.37747 44.411184 -35.072739 -2310.1756 0 457400 -2310.1762 -2310.1762 -30.990417 6.4553484 -143.11521 43.688612 -2310.1762 0 457500 -2310.1762 -2310.1762 2.6945357 3.4189104 4.0493976 0.61529895 -2310.1762 0 457600 -2310.1762 -2310.1762 -0.69599541 -0.67897001 -0.68055961 -0.72845662 -2310.1762 0 457700 -2310.1762 -2310.1762 -1.4106625 -2.335759 -2.652453 0.7562245 -2310.1762 0 457800 -2310.1762 -2310.1762 0.41139958 0.54410771 0.35592132 0.33416972 -2310.1762 0 457900 -2310.1762 -2310.1762 0.006513465 0.0094541549 0.0056532877 0.0044329524 -2310.1762 0 457934 -2310.1762 -2310.1762 0.013573264 -0.0041809908 -0.02494635 0.069847132 -2310.1762 0 Loop time of 1.05888 on 1 procs for 685 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.15903154 -2310.17617927 -2310.17617927 Force two-norm initial, final = 8.17729 9.02611e-05 Force max component initial, final = 7.78956 7.56349e-05 Final line search alpha, max atom move = 1 7.56349e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75226 | 0.75226 | 0.75226 | 0.0 | 71.04 Neigh | 0.17732 | 0.17732 | 0.17732 | 0.0 | 16.75 Comm | 0.042907 | 0.042907 | 0.042907 | 0.0 | 4.05 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.06 Other | | 0.08563 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 Neighbor list builds = 196 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457934 -2309.8958 -2309.8958 1457.891 -401.33998 379.82745 4395.1856 -2309.8958 0 458000 -2309.9019 -2309.9019 -202.31221 -108.73691 -96.56429 -401.63543 -2309.9019 0 458100 -2309.9021 -2309.9021 -8.8323531 -11.692556 6.6213782 -21.425881 -2309.9021 0 458200 -2309.9021 -2309.9021 -2.0661966 6.0217792 -6.2057156 -6.0146535 -2309.9021 0 458300 -2309.9021 -2309.9021 -1.2191745 0.26193554 -1.5251801 -2.3942788 -2309.9021 0 458400 -2309.9021 -2309.9021 0.61205356 -0.53075239 2.1257045 0.24120858 -2309.9021 0 458500 -2309.9021 -2309.9021 0.1949213 -0.39222206 0.70401322 0.27297273 -2309.9021 0 458600 -2309.9021 -2309.9021 0.083502433 -0.12677131 -0.0029112416 0.38018985 -2309.9021 0 458700 -2309.9021 -2309.9021 0.010824166 -0.10746928 0.041836136 0.098105641 -2309.9021 0 458800 -2309.9021 -2309.9021 0.001906421 0.0011259179 0.0059991387 -0.0014057936 -2309.9021 0 458850 -2309.9021 -2309.9021 -0.0010478629 -0.00067197504 -0.0018176343 -0.00065397948 -2309.9021 0 Loop time of 1.34369 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.89578622 -2309.90213808 -2309.90213808 Force two-norm initial, final = 4.97166 2.65248e-06 Force max component initial, final = 4.76024 1.9688e-06 Final line search alpha, max atom move = 1 1.9688e-06 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0041 | 1.0041 | 1.0041 | 0.0 | 74.73 Neigh | 0.17037 | 0.17037 | 0.17037 | 0.0 | 12.68 Comm | 0.053061 | 0.053061 | 0.053061 | 0.0 | 3.95 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.06 Other | | 0.1152 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 Neighbor list builds = 188 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458850 -2309.8067 -2309.8067 493.27724 -180.29857 158.25734 1501.8729 -2309.8067 0 458900 -2309.8075 -2309.8075 12.428331 7.7025763 8.023172 21.559245 -2309.8075 0 459000 -2309.8075 -2309.8075 1.4776743 4.7081342 3.5802152 -3.8553265 -2309.8075 0 459100 -2309.8075 -2309.8075 0.65139896 4.3497754 0.51971979 -2.9152983 -2309.8075 0 459200 -2309.8075 -2309.8075 0.44435238 0.5862588 -0.17246215 0.9192605 -2309.8075 0 459243 -2309.8075 -2309.8075 -0.24164068 -0.36368117 -0.24287576 -0.11836511 -2309.8075 0 Loop time of 0.60733 on 1 procs for 393 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.80673723 -2309.80749711 -2309.80749711 Force two-norm initial, final = 1.70671 0.000649342 Force max component initial, final = 1.6268 0.000393948 Final line search alpha, max atom move = 1 0.000393948 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43998 | 0.43998 | 0.43998 | 0.0 | 72.45 Neigh | 0.093383 | 0.093383 | 0.093383 | 0.0 | 15.38 Comm | 0.024074 | 0.024074 | 0.024074 | 0.0 | 3.96 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.05 Other | | 0.04948 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459243 -2309.8921 -2309.8921 -449.2621 132.78358 -119.64872 -1360.9212 -2309.8921 0 459300 -2309.8927 -2309.8927 -86.178231 -155.15736 -17.330226 -86.047105 -2309.8927 0 459400 -2309.8927 -2309.8927 24.625554 38.487034 17.783339 17.606288 -2309.8927 0 459500 -2309.8927 -2309.8927 -0.12173707 -1.0089809 0.8960012 -0.25223155 -2309.8927 0 459600 -2309.8927 -2309.8927 -0.010393444 -0.032793262 -0.0070368192 0.008649751 -2309.8927 0 459700 -2309.8927 -2309.8927 -0.001164745 -0.00058129287 -0.001623577 -0.0012893652 -2309.8927 0 459720 -2309.8927 -2309.8927 -4.764952e-05 4.4258602e-05 -9.5489218e-05 -9.1717943e-05 -2309.8927 0 Loop time of 0.717553 on 1 procs for 477 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.89209298 -2309.89268731 -2309.89268731 Force two-norm initial, final = 1.53601 4.5513e-07 Force max component initial, final = 1.47418 1.059e-07 Final line search alpha, max atom move = 1 1.059e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53253 | 0.53253 | 0.53253 | 0.0 | 74.21 Neigh | 0.096753 | 0.096753 | 0.096753 | 0.0 | 13.48 Comm | 0.028122 | 0.028122 | 0.028122 | 0.0 | 3.92 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.06 Other | | 0.05964 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 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 : 459720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459720 -2310.1518 -2310.1518 -1245.909 538.18872 -319.19192 -3956.7239 -2310.1518 0 459800 -2310.1573 -2310.1573 -198.73927 -309.82284 -136.68195 -149.71302 -2310.1573 0 459900 -2310.1574 -2310.1574 5.9765546 -14.597983 43.074104 -10.546458 -2310.1574 0 460000 -2310.1574 -2310.1574 -0.25901029 -0.66297498 2.4951625 -2.6092184 -2310.1574 0 460100 -2310.1574 -2310.1574 0.11198 0.73433813 -1.6281219 1.2297238 -2310.1574 0 460200 -2310.1574 -2310.1574 -0.80305037 -0.75053425 -1.0022062 -0.65641068 -2310.1574 0 460300 -2310.1574 -2310.1574 -0.0052480004 -0.0063766751 0.00070606429 -0.01007339 -2310.1574 0 460400 -2310.1574 -2310.1574 0.0015413208 0.0023181179 0.00052531738 0.0017805272 -2310.1574 0 460500 -2310.1574 -2310.1574 -6.6354964e-06 -9.3268697e-06 -6.9227462e-06 -3.6568732e-06 -2310.1574 0 460550 -2310.1574 -2310.1574 -1.5628416e-08 1.6316823e-08 5.4807249e-08 -1.1800932e-07 -2310.1574 0 Loop time of 1.21547 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.15180986 -2310.15735805 -2310.15735805 Force two-norm initial, final = 4.49895 1.47765e-10 Force max component initial, final = 4.28585 1.27826e-10 Final line search alpha, max atom move = 1 1.27826e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93628 | 0.93628 | 0.93628 | 0.0 | 77.03 Neigh | 0.12862 | 0.12862 | 0.12862 | 0.0 | 10.58 Comm | 0.046359 | 0.046359 | 0.046359 | 0.0 | 3.81 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.06 Other | | 0.1033 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460550 -2310.5873 -2310.5873 -2158.5586 774.52876 -591.05121 -6659.1533 -2310.5873 0 460600 -2310.602 -2310.602 210.42024 210.65924 98.395362 322.20611 -2310.602 0 460700 -2310.603 -2310.603 -11.013747 -10.126617 -13.668875 -9.2457478 -2310.603 0 460800 -2310.603 -2310.603 1.5930865 0.57362042 2.4545848 1.7510542 -2310.603 0 460900 -2310.603 -2310.603 -2.1927015 -5.3421888 -1.074196 -0.16171976 -2310.603 0 461000 -2310.603 -2310.603 0.26869296 0.19571959 3.2847052 -2.6743459 -2310.603 0 461100 -2310.603 -2310.603 0.046289402 -0.0091551018 0.15572912 -0.0077058087 -2310.603 0 461109 -2310.603 -2310.603 0.00071219131 -0.31799809 -0.075230161 0.39536482 -2310.603 0 Loop time of 0.912809 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.58729372 -2310.60301769 -2310.60301769 Force two-norm initial, final = 7.5527 0.000629801 Force max component initial, final = 7.21235 0.00042821 Final line search alpha, max atom move = 1 0.00042821 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62773 | 0.62773 | 0.62773 | 0.0 | 68.77 Neigh | 0.17698 | 0.17698 | 0.17698 | 0.0 | 19.39 Comm | 0.037134 | 0.037134 | 0.037134 | 0.0 | 4.07 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.06 Other | | 0.07033 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 194 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461109 -2311.2006 -2311.2006 -2941.4865 1008.9699 -743.40955 -9090.0199 -2311.2006 0 461200 -2311.2308 -2311.2308 -33.590444 -15.273125 -22.488759 -63.009449 -2311.2308 0 461300 -2311.231 -2311.231 -5.2176598 7.7932827 -20.15332 -3.2929419 -2311.231 0 461400 -2311.231 -2311.231 -9.0986511 -30.289272 18.383265 -15.389946 -2311.231 0 461500 -2311.231 -2311.231 4.2624264 5.6297204 1.7336096 5.4239493 -2311.231 0 461600 -2311.231 -2311.231 0.24878109 -0.0046475768 0.88712541 -0.13613457 -2311.231 0 461700 -2311.231 -2311.231 -0.2379076 -0.33797242 -0.36914265 -0.0066077422 -2311.231 0 461800 -2311.231 -2311.231 0.057251953 0.13634369 -0.20506174 0.2404739 -2311.231 0 461900 -2311.231 -2311.231 -0.0046768931 0.028875312 -0.02269538 -0.020210611 -2311.231 0 462000 -2311.231 -2311.231 0.00017173579 0.0046460967 -0.00847361 0.0043427207 -2311.231 0 462100 -2311.231 -2311.231 -9.5654142e-06 -1.2008952e-05 -5.4903334e-06 -1.1196957e-05 -2311.231 0 462200 -2311.231 -2311.231 9.8798712e-07 1.0468386e-06 1.1475129e-06 7.6960985e-07 -2311.231 0 462238 -2311.231 -2311.231 5.9803002e-08 3.8884947e-08 1.8177598e-08 1.2234646e-07 -2311.231 0 Loop time of 1.61559 on 1 procs for 1129 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.20055291 -2311.23101657 -2311.23101657 Force two-norm initial, final = 10.3073 2.03808e-10 Force max component initial, final = 9.84344 1.32488e-10 Final line search alpha, max atom move = 1 1.32488e-10 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.262 | 1.262 | 1.262 | 0.0 | 78.12 Neigh | 0.15233 | 0.15233 | 0.15233 | 0.0 | 9.43 Comm | 0.060385 | 0.060385 | 0.060385 | 0.0 | 3.74 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.06 Other | | 0.1396 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 167 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 : 462238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462238 -2311.993 -2311.993 -3759.3869 1159.3745 -961.43619 -11476.099 -2311.993 0 462300 -2312.0394 -2312.0394 -165.44168 -754.41578 -147.02653 405.11727 -2312.0394 0 462400 -2312.0422 -2312.0422 -440.89151 -328.17026 -457.09782 -537.40644 -2312.0422 0 462500 -2312.0423 -2312.0423 -21.324685 -35.000636 13.552145 -42.525565 -2312.0423 0 462600 -2312.0423 -2312.0423 -2.2704472 18.275632 -5.459924 -19.62705 -2312.0423 0 462700 -2312.0423 -2312.0423 0.24518181 1.5701457 -0.23225409 -0.60234617 -2312.0423 0 462800 -2312.0423 -2312.0423 0.00073409852 0.086094296 -0.13959318 0.055701183 -2312.0423 0 462900 -2312.0423 -2312.0423 -0.0029215854 -0.013641164 0.0042900222 0.0005863859 -2312.0423 0 463000 -2312.0423 -2312.0423 1.2756278e-06 0.0004595632 -0.00052996489 7.4228573e-05 -2312.0423 0 463100 -2312.0423 -2312.0423 -7.3266887e-06 -1.0488967e-05 -2.8389568e-06 -8.652142e-06 -2312.0423 0 463170 -2312.0423 -2312.0423 -3.0395476e-08 -1.958104e-07 -9.9866681e-08 2.0449065e-07 -2312.0423 0 Loop time of 1.45106 on 1 procs for 932 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.99298979 -2312.04229309 -2312.04229309 Force two-norm initial, final = 13.0035 3.27575e-10 Force max component initial, final = 12.4243 2.21388e-10 Final line search alpha, max atom move = 1 2.21388e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0566 | 1.0566 | 1.0566 | 0.0 | 72.82 Neigh | 0.22049 | 0.22049 | 0.22049 | 0.0 | 15.20 Comm | 0.056826 | 0.056826 | 0.056826 | 0.0 | 3.92 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.06 Other | | 0.1161 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 240 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463170 -2312.959 -2312.959 -4442.8888 1399.6614 -1149.8156 -13578.512 -2312.959 0 463200 -2313.0211 -2313.0211 1176.0975 1210.401 211.30488 2106.5865 -2313.0211 0 463300 -2313.0293 -2313.0293 76.922983 -368.70069 205.03258 394.43706 -2313.0293 0 463400 -2313.0297 -2313.0297 -4.4765363 -3.8931161 12.110492 -21.646985 -2313.0297 0 463500 -2313.0297 -2313.0297 -4.0916053 -8.2577406 4.3798766 -8.3969517 -2313.0297 0 463600 -2313.0297 -2313.0297 0.042119755 0.31064728 0.072996168 -0.25728418 -2313.0297 0 463700 -2313.0297 -2313.0297 -0.088166931 -0.43767076 -0.65793836 0.83110832 -2313.0297 0 463800 -2313.0297 -2313.0297 0.14607143 -0.69495964 0.98606448 0.14710944 -2313.0297 0 463834 -2313.0297 -2313.0297 -0.13114751 -0.61027259 0.087270637 0.12955942 -2313.0297 0 Loop time of 1.11282 on 1 procs for 664 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.95901708 -2313.02972337 -2313.02972337 Force two-norm initial, final = 15.3956 0.000685349 Force max component initial, final = 14.6959 0.000660218 Final line search alpha, max atom move = 1 0.000660218 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74528 | 0.74528 | 0.74528 | 0.0 | 66.97 Neigh | 0.23732 | 0.23732 | 0.23732 | 0.0 | 21.33 Comm | 0.046025 | 0.046025 | 0.046025 | 0.0 | 4.14 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.05 Other | | 0.08351 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 260 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463834 -2314.0814 -2314.0814 -4994.8673 1527.6833 -1267.9143 -15244.371 -2314.0814 0 463900 -2314.1711 -2314.1711 91.554223 579.8062 244.68375 -549.82728 -2314.1711 0 464000 -2314.1731 -2314.1731 -62.871547 8.8874816 -96.126343 -101.37578 -2314.1731 0 464100 -2314.1732 -2314.1732 -47.216586 -31.815614 -43.312158 -66.521985 -2314.1732 0 464200 -2314.1732 -2314.1732 0.86168014 1.0290114 4.7102539 -3.154225 -2314.1732 0 464300 -2314.1732 -2314.1732 -1.1185599 3.0272374 -4.4381094 -1.9448078 -2314.1732 0 464400 -2314.1732 -2314.1732 0.38031913 0.14899445 0.37056445 0.62139849 -2314.1732 0 464500 -2314.1732 -2314.1732 -0.1283193 0.19398757 -0.13936525 -0.43958022 -2314.1732 0 464555 -2314.1732 -2314.1732 -0.041503902 -0.70284325 0.43947113 0.13886041 -2314.1732 0 Loop time of 1.14541 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.08139636 -2314.17316558 -2314.17316558 Force two-norm initial, final = 17.2893 0.00093148 Force max component initial, final = 16.493 0.000760045 Final line search alpha, max atom move = 1 0.000760045 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80872 | 0.80872 | 0.80872 | 0.0 | 70.61 Neigh | 0.19798 | 0.19798 | 0.19798 | 0.0 | 17.28 Comm | 0.046393 | 0.046393 | 0.046393 | 0.0 | 4.05 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.06 Other | | 0.09154 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 216 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464555 -2315.3229 -2315.3229 -5435.9383 1541.1297 -1345.5206 -16503.424 -2315.3229 0 464600 -2315.4255 -2315.4255 -187.86922 633.60833 756.93568 -1954.1517 -2315.4255 0 464700 -2315.4309 -2315.4309 188.68603 357.60474 21.725916 186.72742 -2315.4309 0 464800 -2315.4311 -2315.4311 30.710741 -64.836993 6.230643 150.73857 -2315.4311 0 464900 -2315.4311 -2315.4311 11.144234 -0.14226142 21.775549 11.799413 -2315.4311 0 465000 -2315.4311 -2315.4311 -0.5814601 29.465351 11.474866 -42.684597 -2315.4311 0 465100 -2315.4311 -2315.4311 -1.849513 -1.3921784 -1.6474072 -2.5089535 -2315.4311 0 465200 -2315.4311 -2315.4311 0.22375523 0.32417588 0.27180328 0.075286527 -2315.4311 0 465300 -2315.4311 -2315.4311 0.0040234129 0.059413953 0.03997862 -0.087322334 -2315.4311 0 465400 -2315.4311 -2315.4311 8.2880681e-05 -4.1882157e-05 0.0002338454 5.6678798e-05 -2315.4311 0 465500 -2315.4311 -2315.4311 -3.0790162e-05 3.0276692e-05 -4.4494692e-05 -7.8152487e-05 -2315.4311 0 465528 -2315.4311 -2315.4311 -4.8369502e-06 -4.9871989e-06 -1.2639602e-06 -8.2596914e-06 -2315.4311 0 Loop time of 1.55987 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.32286232 -2315.43109434 -2315.43109434 Force two-norm initial, final = 18.6984 1.05694e-08 Force max component initial, final = 17.8481 8.9331e-09 Final line search alpha, max atom move = 1 8.9331e-09 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0928 | 1.0928 | 1.0928 | 0.0 | 70.06 Neigh | 0.2803 | 0.2803 | 0.2803 | 0.0 | 17.97 Comm | 0.063083 | 0.063083 | 0.063083 | 0.0 | 4.04 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.05 Other | | 0.1226 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 308 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465528 -2316.6097 -2316.6097 -5626.7289 1374.574 -1656.7523 -16598.008 -2316.6097 0 465600 -2316.7176 -2316.7176 96.62473 83.82845 90.684503 115.36124 -2316.7176 0 465700 -2316.721 -2316.721 8.0032343 32.285204 -85.266698 76.991197 -2316.721 0 465800 -2316.7211 -2316.7211 3.2400269 4.0898764 2.0986831 3.5315212 -2316.7211 0 465900 -2316.7211 -2316.7211 0.20338097 0.37806812 -0.082302813 0.3143776 -2316.7211 0 466000 -2316.7211 -2316.7211 -0.6915174 -0.33242725 -1.2068532 -0.53527174 -2316.7211 0 466100 -2316.7211 -2316.7211 -0.1718279 -0.047792832 -0.23463257 -0.2330583 -2316.7211 0 466200 -2316.7211 -2316.7211 -0.32375081 -0.24046119 -0.27028106 -0.46051019 -2316.7211 0 466300 -2316.7211 -2316.7211 -0.10715079 -0.25048347 0.066883175 -0.13785207 -2316.7211 0 Loop time of 1.2671 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 = -2316.60972859 -2316.72107103 -2316.72107103 Force two-norm initial, final = 18.8268 0.000318455 Force max component initial, final = 17.9427 0.000270627 Final line search alpha, max atom move = 1 0.000270627 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86618 | 0.86618 | 0.86618 | 0.0 | 68.36 Neigh | 0.25033 | 0.25033 | 0.25033 | 0.0 | 19.76 Comm | 0.052256 | 0.052256 | 0.052256 | 0.0 | 4.12 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.05 Other | | 0.09754 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 274 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466300 -2317.8124 -2317.8124 -5019.8252 1303.8057 -1450.6644 -14912.617 -2317.8124 0 466400 -2317.9039 -2317.9039 83.984586 -431.66473 583.6148 100.00369 -2317.9039 0 466500 -2317.9046 -2317.9046 -16.948107 43.30878 -36.454743 -57.698359 -2317.9046 0 466600 -2317.9046 -2317.9046 0.11309453 7.2306268 -0.30851494 -6.5828283 -2317.9046 0 466700 -2317.9046 -2317.9046 -3.3243651 5.6532603 -8.8223556 -6.8040001 -2317.9046 0 466800 -2317.9046 -2317.9046 0.72656871 4.510398 -0.80770387 -1.522988 -2317.9046 0 466900 -2317.9046 -2317.9046 0.080500479 -0.17134358 0.5818388 -0.16899377 -2317.9046 0 466932 -2317.9046 -2317.9046 -0.4814377 -0.95561412 -0.38648254 -0.10221643 -2317.9046 0 Loop time of 1.09644 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.8123578 -2317.90462829 -2317.90462829 Force two-norm initial, final = 16.9387 0.00114781 Force max component initial, final = 16.114 0.00103207 Final line search alpha, max atom move = 1 0.00103207 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71134 | 0.71134 | 0.71134 | 0.0 | 64.88 Neigh | 0.25879 | 0.25879 | 0.25879 | 0.0 | 23.60 Comm | 0.046131 | 0.046131 | 0.046131 | 0.0 | 4.21 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.05 Other | | 0.07949 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 284 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466932 -2318.7417 -2318.7417 -3800.3776 965.96202 -1145.1894 -11221.905 -2318.7417 0 467000 -2318.7922 -2318.7922 103.58255 105.72963 146.39593 58.622072 -2318.7922 0 467100 -2318.7936 -2318.7936 3.6801757 3.7688322 25.203951 -17.932256 -2318.7936 0 467200 -2318.7936 -2318.7936 -4.7139704 -3.7574269 -12.413995 2.0295103 -2318.7936 0 467300 -2318.7936 -2318.7936 0.2605367 -1.3794841 2.308906 -0.14781185 -2318.7936 0 467400 -2318.7936 -2318.7936 -1.0339663 -4.170486 1.9314645 -0.86287749 -2318.7936 0 467500 -2318.7936 -2318.7936 0.72147633 0.27389709 0.51808437 1.3724475 -2318.7936 0 467595 -2318.7936 -2318.7936 -0.00012589413 0.0025814302 0.0036731092 -0.0066322218 -2318.7936 0 Loop time of 1.10772 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 = -2318.74173609 -2318.7935786 -2318.7935786 Force two-norm initial, final = 12.7587 2.00112e-05 Force max component initial, final = 12.1215 7.16433e-06 Final line search alpha, max atom move = 1 7.16433e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74647 | 0.74647 | 0.74647 | 0.0 | 67.39 Neigh | 0.23189 | 0.23189 | 0.23189 | 0.0 | 20.93 Comm | 0.045809 | 0.045809 | 0.045809 | 0.0 | 4.14 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.05 Other | | 0.08285 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 228 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467595 -2319.1798 -2319.1798 -1757.1949 505.86017 -615.23924 -5162.2056 -2319.1798 0 467600 -2319.187 -2319.187 -1145.4923 -58.321869 -1626.5837 -1751.5714 -2319.187 0 467700 -2319.1904 -2319.1904 -14.491929 -115.58927 109.20689 -37.09341 -2319.1904 0 467800 -2319.1904 -2319.1904 -4.8101904 -6.3537912 -7.8674961 -0.20928382 -2319.1904 0 467900 -2319.1904 -2319.1904 0.56663577 2.8558137 0.44847062 -1.604377 -2319.1904 0 468000 -2319.1904 -2319.1904 -0.063979842 0.31971848 0.011545799 -0.52320381 -2319.1904 0 468100 -2319.1904 -2319.1904 0.0013700788 0.017898856 0.02311265 -0.036901269 -2319.1904 0 468200 -2319.1904 -2319.1904 0.0014271538 -0.00016421627 -0.017278457 0.021724134 -2319.1904 0 468300 -2319.1904 -2319.1904 5.5796746e-05 0.0003600055 2.6517329e-05 -0.00021913259 -2319.1904 0 468400 -2319.1904 -2319.1904 5.0277967e-05 4.6102237e-05 5.6463155e-05 4.826851e-05 -2319.1904 0 468449 -2319.1904 -2319.1904 -4.9394527e-06 -4.206116e-06 -5.6277353e-06 -4.9845068e-06 -2319.1904 0 Loop time of 1.26151 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 = -2319.17981474 -2319.19044277 -2319.19044277 Force two-norm initial, final = 5.88515 9.4365e-09 Force max component initial, final = 5.57454 6.07675e-09 Final line search alpha, max atom move = 1 6.07675e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96133 | 0.96133 | 0.96133 | 0.0 | 76.20 Neigh | 0.14529 | 0.14529 | 0.14529 | 0.0 | 11.52 Comm | 0.04791 | 0.04791 | 0.04791 | 0.0 | 3.80 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.06 Other | | 0.106 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468449 -2318.985 -2318.985 962.79281 49.087111 127.86917 2711.4222 -2318.985 0 468500 -2318.9877 -2318.9877 23.487876 -18.928458 57.417971 31.974114 -2318.9877 0 468600 -2318.9878 -2318.9878 0.92963879 5.1323679 -1.3891555 -0.95429599 -2318.9878 0 468700 -2318.9878 -2318.9878 1.5056055 -1.9254511 5.7026322 0.73963527 -2318.9878 0 468800 -2318.9878 -2318.9878 0.74902673 1.0918665 0.34080796 0.81440577 -2318.9878 0 468900 -2318.9878 -2318.9878 0.044855852 0.17048077 -0.0088624215 -0.027050793 -2318.9878 0 469000 -2318.9878 -2318.9878 3.7137345e-05 0.0080420556 0.006320957 -0.014251601 -2318.9878 0 469100 -2318.9878 -2318.9878 5.8490728e-05 1.7312373e-05 6.9315536e-05 8.8844275e-05 -2318.9878 0 469200 -2318.9878 -2318.9878 2.8934301e-07 1.4154379e-06 -3.2988149e-07 -2.1752734e-07 -2318.9878 0 469250 -2318.9878 -2318.9878 2.5726719e-09 1.9554374e-08 1.6473438e-08 -2.8309796e-08 -2318.9878 0 Loop time of 1.15511 on 1 procs for 801 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.98501996 -2318.98777265 -2318.98777265 Force two-norm initial, final = 3.0594 7.2732e-11 Force max component initial, final = 2.92766 3.05671e-11 Final line search alpha, max atom move = 1 3.05671e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89942 | 0.89942 | 0.89942 | 0.0 | 77.86 Neigh | 0.11248 | 0.11248 | 0.11248 | 0.0 | 9.74 Comm | 0.043077 | 0.043077 | 0.043077 | 0.0 | 3.73 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.06 Other | | 0.09929 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 469250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469250 -2318.1959 -2318.1959 3534.9827 -644.11469 826.55457 10422.508 -2318.1959 0 469300 -2318.2342 -2318.2342 -166.71196 -41.473112 -234.78457 -223.87821 -2318.2342 0 469400 -2318.2354 -2318.2354 -9.5406284 -31.308653 -27.913189 30.599957 -2318.2354 0 469500 -2318.2355 -2318.2355 14.286432 25.746781 6.5622864 10.550228 -2318.2355 0 469600 -2318.2355 -2318.2355 3.3016007 1.0699139 3.2561299 5.5787584 -2318.2355 0 469700 -2318.2355 -2318.2355 0.60067935 5.0818087 -3.8634526 0.583682 -2318.2355 0 469800 -2318.2355 -2318.2355 -1.0777551 -0.7736915 -4.3503092 1.8907353 -2318.2355 0 469900 -2318.2355 -2318.2355 0.029738855 0.052905437 0.096054162 -0.059743032 -2318.2355 0 470000 -2318.2355 -2318.2355 0.0026812714 0.0025210263 0.0032141737 0.0023086143 -2318.2355 0 470100 -2318.2355 -2318.2355 1.0954285e-07 -3.1734671e-07 -2.1489836e-08 6.674651e-07 -2318.2355 0 470116 -2318.2355 -2318.2355 -1.7820983e-08 -1.0967667e-06 1.1463277e-07 9.2867094e-07 -2318.2355 0 Loop time of 1.36675 on 1 procs for 866 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.19594896 -2318.23549558 -2318.23549558 Force two-norm initial, final = 11.8137 1.75673e-09 Force max component initial, final = 11.2544 1.18469e-09 Final line search alpha, max atom move = 1 1.18469e-09 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97675 | 0.97675 | 0.97675 | 0.0 | 71.47 Neigh | 0.22684 | 0.22684 | 0.22684 | 0.0 | 16.60 Comm | 0.054142 | 0.054142 | 0.054142 | 0.0 | 3.96 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.06 Other | | 0.1081 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 248 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470116 -2317.017 -2317.017 5554.7339 -1171.9641 1381.0331 16455.133 -2317.017 0 470200 -2317.1073 -2317.1073 -1095.7496 -1872.7767 -442.79824 -971.67385 -2317.1073 0 470300 -2317.1089 -2317.1089 -4.539529 -0.51343748 -5.2203493 -7.8848003 -2317.1089 0 470400 -2317.1089 -2317.1089 -1.3855834 -1.3042878 -1.0523091 -1.8001533 -2317.1089 0 470500 -2317.1089 -2317.1089 -1.6271005 -1.2519278 -1.4454938 -2.1838798 -2317.1089 0 470600 -2317.1089 -2317.1089 1.7568069 -0.92536599 6.4299822 -0.23419562 -2317.1089 0 470700 -2317.1089 -2317.1089 0.0047228343 0.44268071 0.16211894 -0.59063115 -2317.1089 0 470800 -2317.1089 -2317.1089 0.17135982 -0.23631443 0.43295956 0.31743432 -2317.1089 0 470900 -2317.1089 -2317.1089 -0.041984483 -0.063556881 -0.067188667 0.0047921 -2317.1089 0 471000 -2317.1089 -2317.1089 3.9582387e-05 -0.00018612128 -6.2830295e-05 0.00036769874 -2317.1089 0 471100 -2317.1089 -2317.1089 6.312034e-07 9.2656784e-05 -4.0812104e-05 -4.995107e-05 -2317.1089 0 471200 -2317.1089 -2317.1089 -9.0842704e-08 -4.8144529e-07 2.6564496e-07 -5.6727779e-08 -2317.1089 0 Loop time of 1.63678 on 1 procs for 1084 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.0169613 -2317.10887468 -2317.10887468 Force two-norm initial, final = 18.6461 7.98534e-10 Force max component initial, final = 17.7725 5.20241e-10 Final line search alpha, max atom move = 1 5.20241e-10 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2178 | 1.2178 | 1.2178 | 0.0 | 74.40 Neigh | 0.2181 | 0.2181 | 0.2181 | 0.0 | 13.32 Comm | 0.064158 | 0.064158 | 0.064158 | 0.0 | 3.92 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.06 Other | | 0.1356 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 239 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471200 -2315.6834 -2315.6834 6592.7333 -1410.3804 1621.0546 19567.526 -2315.6834 0 471300 -2315.809 -2315.809 -43.471393 13.957658 -144.00217 -0.36966911 -2315.809 0 471400 -2315.8094 -2315.8094 -2.3016541 -32.841266 23.995901 1.9404029 -2315.8094 0 471500 -2315.8094 -2315.8094 -0.38185082 -4.4025192 2.7549093 0.50205735 -2315.8094 0 471600 -2315.8094 -2315.8094 2.5315637 2.9757176 4.7259825 -0.10700918 -2315.8094 0 471700 -2315.8094 -2315.8094 -0.29667899 1.4651274 0.95897604 -3.3141404 -2315.8094 0 471800 -2315.8094 -2315.8094 0.67683735 0.15328299 0.31286178 1.5643673 -2315.8094 0 471900 -2315.8094 -2315.8094 -0.052718287 0.44987304 -0.50529726 -0.10273064 -2315.8094 0 471994 -2315.8094 -2315.8094 -0.020228448 0.21684251 -0.20668695 -0.070840909 -2315.8094 0 Loop time of 1.25894 on 1 procs for 794 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.68340924 -2315.80938763 -2315.80938763 Force two-norm initial, final = 22.1659 0.000339843 Force max component initial, final = 21.1413 0.000234413 Final line search alpha, max atom move = 1 0.000234413 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89754 | 0.89754 | 0.89754 | 0.0 | 71.29 Neigh | 0.20898 | 0.20898 | 0.20898 | 0.0 | 16.60 Comm | 0.050581 | 0.050581 | 0.050581 | 0.0 | 4.02 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.05 Other | | 0.101 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 226 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471994 -2314.3642 -2314.3642 6703.2624 -1759.9223 1694.9986 20174.711 -2314.3642 0 472000 -2314.4523 -2314.4523 -749.87361 -1209.5006 1073.9346 -2114.0549 -2314.4523 0 472100 -2314.4943 -2314.4943 45.174918 67.943831 20.316396 47.264528 -2314.4943 0 472200 -2314.4956 -2314.4956 -11.360654 -19.557097 -8.2415697 -6.2832947 -2314.4956 0 472300 -2314.4956 -2314.4956 -1.5566169 -5.5296227 3.6975361 -2.8377639 -2314.4956 0 472400 -2314.4956 -2314.4956 1.5271997 2.2383172 -0.35123527 2.6945171 -2314.4956 0 472500 -2314.4956 -2314.4956 0.009379952 -0.3273434 -0.0032827054 0.35876596 -2314.4956 0 472600 -2314.4956 -2314.4956 -0.14609612 -0.37833369 -0.19858369 0.13862901 -2314.4956 0 472700 -2314.4956 -2314.4956 -0.053052637 -0.052761025 -0.082077799 -0.024319088 -2314.4956 0 472800 -2314.4956 -2314.4956 -1.290248e-06 1.3187893e-05 -8.1695484e-07 -1.6241682e-05 -2314.4956 0 472823 -2314.4956 -2314.4956 6.9205217e-07 1.1351201e-05 -1.0835832e-05 1.5607874e-06 -2314.4956 0 Loop time of 1.23303 on 1 procs for 829 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.36423178 -2314.49563753 -2314.49563753 Force two-norm initial, final = 22.8745 1.74192e-08 Force max component initial, final = 21.8064 1.22761e-08 Final line search alpha, max atom move = 1 1.22761e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92911 | 0.92911 | 0.92911 | 0.0 | 75.35 Neigh | 0.15072 | 0.15072 | 0.15072 | 0.0 | 12.22 Comm | 0.047932 | 0.047932 | 0.047932 | 0.0 | 3.89 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.06 Other | | 0.1043 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 165 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472823 -2313.1539 -2313.1539 6384.6557 -1714.4061 1538.9142 19329.459 -2313.1539 0 472900 -2313.2696 -2313.2696 94.109681 52.827186 134.49745 95.004403 -2313.2696 0 473000 -2313.2714 -2313.2714 -28.765925 -78.735294 9.4305629 -16.993043 -2313.2714 0 473100 -2313.2715 -2313.2715 -4.7671871 6.0159492 -16.519737 -3.7977736 -2313.2715 0 473200 -2313.2715 -2313.2715 -3.4817115 -3.4737542 2.5152482 -9.4866286 -2313.2715 0 473300 -2313.2715 -2313.2715 -0.4880612 0.99171331 0.33878456 -2.7946815 -2313.2715 0 473400 -2313.2715 -2313.2715 -0.25992353 -0.51582148 -0.0078877789 -0.25606133 -2313.2715 0 473500 -2313.2715 -2313.2715 -0.019744921 -0.025382322 -0.032652319 -0.0012001243 -2313.2715 0 473581 -2313.2715 -2313.2715 0.006243488 0.0094283011 0.0070353478 0.0022668152 -2313.2715 0 Loop time of 1.15577 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.15387609 -2313.27154737 -2313.27154737 Force two-norm initial, final = 21.8851 1.42624e-05 Force max component initial, final = 20.9019 1.02006e-05 Final line search alpha, max atom move = 1 1.02006e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84768 | 0.84768 | 0.84768 | 0.0 | 73.34 Neigh | 0.16768 | 0.16768 | 0.16768 | 0.0 | 14.51 Comm | 0.045308 | 0.045308 | 0.045308 | 0.0 | 3.92 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.06 Other | | 0.09429 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59631 ave 59631 max 59631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59631 Ave neighs/atom = 514.06 Neighbor list builds = 185 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473581 -2312.1008 -2312.1008 5562.6546 -1704.9175 1347.3667 17045.515 -2312.1008 0 473600 -2312.1825 -2312.1825 960.69314 2821.5602 -2014.2644 2074.7836 -2312.1825 0 473700 -2312.1934 -2312.1934 4.9339526 -140.06301 19.42069 135.44418 -2312.1934 0 473800 -2312.1935 -2312.1935 9.1566745 -1.2771023 19.335075 9.4120508 -2312.1935 0 473900 -2312.1935 -2312.1935 38.309898 124.8854 59.68199 -69.637692 -2312.1935 0 473992 -2312.1936 -2312.1936 0.034342363 -0.21414603 0.080383608 0.23678951 -2312.1936 0 Loop time of 0.771328 on 1 procs for 411 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.10077534 -2312.19355324 -2312.19355324 Force two-norm initial, final = 19.3236 0.000719568 Force max component initial, final = 18.44 0.000256156 Final line search alpha, max atom move = 1 0.000256156 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46385 | 0.46385 | 0.46385 | 0.0 | 60.14 Neigh | 0.22129 | 0.22129 | 0.22129 | 0.0 | 28.69 Comm | 0.033443 | 0.033443 | 0.033443 | 0.0 | 4.34 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.05 Other | | 0.05232 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59639 ave 59639 max 59639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59639 Ave neighs/atom = 514.129 Neighbor list builds = 241 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473992 -2311.22 -2311.22 4727.3309 -1435.3507 1134.1946 14483.149 -2311.22 0 474000 -2311.2648 -2311.2648 -2302.9639 -1813.7922 -5170.0581 74.95846 -2311.2648 0 474100 -2311.2867 -2311.2867 -168.04163 -259.78382 -95.370987 -148.97008 -2311.2867 0 474200 -2311.287 -2311.287 -54.145627 -13.923157 -131.18678 -17.326943 -2311.287 0 474300 -2311.287 -2311.287 -0.66278868 -5.1911649 3.064061 0.13873784 -2311.287 0 474400 -2311.287 -2311.287 6.7853454 13.006647 2.7999436 4.5494457 -2311.287 0 474500 -2311.287 -2311.287 -8.1123273 -11.677033 -5.2540706 -7.4058785 -2311.287 0 474600 -2311.287 -2311.287 -0.0039321762 0.0038124255 -0.0043182037 -0.01129075 -2311.287 0 474700 -2311.287 -2311.287 6.9437084e-07 -0.00013268017 8.5203965e-05 4.9559314e-05 -2311.287 0 474800 -2311.287 -2311.287 3.981371e-07 -2.9035162e-08 2.776224e-06 -1.5527775e-06 -2311.287 0 474856 -2311.287 -2311.287 3.526397e-08 1.0039628e-07 1.0292575e-07 -9.7530114e-08 -2311.287 0 Loop time of 1.34721 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 = -2311.21999296 -2311.28703196 -2311.28703196 Force two-norm initial, final = 16.4072 2.44095e-10 Force max component initial, final = 15.6741 1.11423e-10 Final line search alpha, max atom move = 1 1.11423e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96284 | 0.96284 | 0.96284 | 0.0 | 71.47 Neigh | 0.22236 | 0.22236 | 0.22236 | 0.0 | 16.51 Comm | 0.05374 | 0.05374 | 0.05374 | 0.0 | 3.99 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.06 Other | | 0.1073 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59575 ave 59575 max 59575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59575 Ave neighs/atom = 513.578 Neighbor list builds = 245 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474856 -2310.5182 -2310.5182 3812.7126 -1234.6355 895.92415 11776.849 -2310.5182 0 474900 -2310.5603 -2310.5603 272.47179 61.035609 182.35864 574.02114 -2310.5603 0 475000 -2310.562 -2310.562 -74.319744 46.528772 -195.85222 -73.635779 -2310.562 0 475100 -2310.562 -2310.562 21.102757 23.259204 22.769489 17.279577 -2310.562 0 475200 -2310.562 -2310.562 -8.7834712 -21.254231 9.7011746 -14.797358 -2310.562 0 475300 -2310.562 -2310.562 -0.65666545 -2.2691369 0.42475642 -0.12561585 -2310.562 0 475400 -2310.562 -2310.562 -0.19594331 0.26920335 -0.62223109 -0.23480219 -2310.562 0 475500 -2310.562 -2310.562 0.045418394 -0.037507062 0.067042235 0.10672001 -2310.562 0 475600 -2310.562 -2310.562 -1.9924144e-05 -5.9612552e-05 3.2565016e-05 -3.2724894e-05 -2310.562 0 475681 -2310.562 -2310.562 3.3392918e-07 -4.9023512e-07 5.294885e-07 9.6253417e-07 -2310.562 0 Loop time of 1.28473 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 = -2310.51817153 -2310.56201333 -2310.56201333 Force two-norm initial, final = 13.3305 2.81073e-09 Force max component initial, final = 12.7496 1.04203e-09 Final line search alpha, max atom move = 1 1.04203e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92146 | 0.92146 | 0.92146 | 0.0 | 71.72 Neigh | 0.20736 | 0.20736 | 0.20736 | 0.0 | 16.14 Comm | 0.052232 | 0.052232 | 0.052232 | 0.0 | 4.07 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.05 Other | | 0.1028 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 Neighbor list builds = 228 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475681 -2309.995 -2309.995 2749.0823 -1033.5236 640.16994 8640.6006 -2309.995 0 475700 -2310.0166 -2310.0166 207.25634 275.20898 287.11572 59.444325 -2310.0166 0 475800 -2310.0194 -2310.0194 -51.163377 -146.52244 -109.21669 102.249 -2310.0194 0 475900 -2310.0196 -2310.0196 -38.636925 -3.063358 -84.129617 -28.717799 -2310.0196 0 476000 -2310.0196 -2310.0196 -5.4177669 -17.784105 -1.6803504 3.211155 -2310.0196 0 476100 -2310.0196 -2310.0196 0.095660757 0.78978196 0.49607028 -0.99886997 -2310.0196 0 476200 -2310.0196 -2310.0196 0.0043584143 0.02227771 0.011068538 -0.020271006 -2310.0196 0 476300 -2310.0196 -2310.0196 0.00027076335 0.0020772969 -0.0006774171 -0.00058758973 -2310.0196 0 476400 -2310.0196 -2310.0196 7.9252118e-07 5.392258e-05 -3.6503785e-05 -1.5041231e-05 -2310.0196 0 476500 -2310.0196 -2310.0196 -1.519587e-08 5.282182e-09 -4.0950009e-08 -9.9197834e-09 -2310.0196 0 476531 -2310.0196 -2310.0196 1.1686581e-07 1.2420276e-07 1.3093388e-07 9.5460772e-08 -2310.0196 0 Loop time of 1.25366 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.99504814 -2310.01956982 -2310.01956982 Force two-norm initial, final = 9.80293 2.36748e-10 Force max component initial, final = 9.35689 1.41815e-10 Final line search alpha, max atom move = 1 1.41815e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94958 | 0.94958 | 0.94958 | 0.0 | 75.75 Neigh | 0.14897 | 0.14897 | 0.14897 | 0.0 | 11.88 Comm | 0.048197 | 0.048197 | 0.048197 | 0.0 | 3.84 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.06 Other | | 0.106 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 Neighbor list builds = 164 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476531 -2309.6477 -2309.6477 1839.4645 -725.08989 451.18109 5792.3022 -2309.6477 0 476600 -2309.6584 -2309.6584 51.269089 402.97915 -187.47387 -61.698013 -2309.6584 0 476700 -2309.6587 -2309.6587 8.1787747 4.9815793 7.6811023 11.873642 -2309.6587 0 476800 -2309.6587 -2309.6587 10.216427 5.4450808 12.60531 12.598889 -2309.6587 0 476900 -2309.6587 -2309.6587 6.0405141 12.49405 2.8980215 2.7294704 -2309.6587 0 477000 -2309.6587 -2309.6587 -0.35524413 -1.4585397 0.91231481 -0.51950745 -2309.6587 0 477083 -2309.6587 -2309.6587 0.25010727 0.44035213 -0.084425072 0.39439473 -2309.6587 0 Loop time of 0.88339 on 1 procs for 552 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.64774101 -2309.65872954 -2309.65872954 Force two-norm initial, final = 6.57148 0.000674594 Force max component initial, final = 6.27379 0.000477033 Final line search alpha, max atom move = 1 0.000477033 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61476 | 0.61476 | 0.61476 | 0.0 | 69.59 Neigh | 0.16246 | 0.16246 | 0.16246 | 0.0 | 18.39 Comm | 0.036283 | 0.036283 | 0.036283 | 0.0 | 4.11 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.05 Other | | 0.06934 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59472 ave 59472 max 59472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59472 Ave neighs/atom = 512.69 Neighbor list builds = 178 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 : 477083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477083 -2309.4743 -2309.4743 953.73345 -253.52951 217.37544 2897.3544 -2309.4743 0 477100 -2309.4767 -2309.4767 207.09756 46.700343 394.09349 180.49886 -2309.4767 0 477200 -2309.4771 -2309.4771 21.438255 14.65995 35.613439 14.041376 -2309.4771 0 477300 -2309.4771 -2309.4771 1.1834742 -0.22188141 4.5234043 -0.75110025 -2309.4771 0 477400 -2309.4771 -2309.4771 -0.044817205 -0.063940304 0.31407522 -0.38458653 -2309.4771 0 477500 -2309.4771 -2309.4771 0.0022924895 0.0031213906 0.030800751 -0.027044673 -2309.4771 0 477600 -2309.4771 -2309.4771 0.017319266 0.05015457 0.040379012 -0.038575784 -2309.4771 0 477700 -2309.4771 -2309.4771 0.0013744938 -0.00036608105 0.0038264358 0.00066312677 -2309.4771 0 477800 -2309.4771 -2309.4771 -9.984522e-06 -3.9580868e-06 -1.6462035e-05 -9.5334444e-06 -2309.4771 0 477841 -2309.4771 -2309.4771 4.2931515e-05 3.7080722e-05 4.4750164e-05 4.6963659e-05 -2309.4771 0 Loop time of 1.09071 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.4743112 -2309.47712112 -2309.47712112 Force two-norm initial, final = 3.27484 8.31092e-08 Force max component initial, final = 3.13864 5.08748e-08 Final line search alpha, max atom move = 1 5.08748e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84635 | 0.84635 | 0.84635 | 0.0 | 77.60 Neigh | 0.10651 | 0.10651 | 0.10651 | 0.0 | 9.76 Comm | 0.041661 | 0.041661 | 0.041661 | 0.0 | 3.82 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.06 Other | | 0.09539 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 477841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477841 -2309.4731 -2309.4731 6.320926 -30.196581 27.533999 21.62536 -2309.4731 0 477900 -2309.4731 -2309.4731 -0.043417376 0.39347186 0.084394731 -0.60811871 -2309.4731 0 478000 -2309.4731 -2309.4731 0.048945824 0.043111653 0.05874331 0.04498251 -2309.4731 0 478028 -2309.4731 -2309.4731 -0.013908082 -0.011978956 -0.019700131 -0.01004516 -2309.4731 0 Loop time of 0.240564 on 1 procs for 187 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.47310715 -2309.47310866 -2309.47310866 Force two-norm initial, final = 0.055034 2.99216e-05 Force max component initial, final = 0.0327138 2.13423e-05 Final line search alpha, max atom move = 1 2.13423e-05 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20475 | 0.20475 | 0.20475 | 0.0 | 85.11 Neigh | 0.0036738 | 0.0036738 | 0.0036738 | 0.0 | 1.53 Comm | 0.0086641 | 0.0086641 | 0.0086641 | 0.0 | 3.60 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.06 Other | | 0.02328 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59487 ave 59487 max 59487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59487 Ave neighs/atom = 512.819 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 : 478028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478028 -2309.6449 -2309.6449 -814.93631 378.06908 -193.92209 -2628.9559 -2309.6449 0 478100 -2309.6473 -2309.6473 -75.27869 44.078316 -133.15766 -136.75672 -2309.6473 0 478200 -2309.6474 -2309.6474 0.27106916 4.0538378 0.34173365 -3.582364 -2309.6474 0 478300 -2309.6474 -2309.6474 3.0138528 6.1019416 2.6259934 0.31362354 -2309.6474 0 478400 -2309.6474 -2309.6474 -0.0083723629 -0.014061679 -0.01235432 0.0012989098 -2309.6474 0 478500 -2309.6474 -2309.6474 -0.0035863842 -0.014742256 0.012524554 -0.008541451 -2309.6474 0 478600 -2309.6474 -2309.6474 -0.00047772867 -0.0004971587 2.8380969e-05 -0.00096440829 -2309.6474 0 478700 -2309.6474 -2309.6474 -5.3089543e-05 -8.4122072e-05 -6.1819978e-05 -1.332658e-05 -2309.6474 0 478800 -2309.6474 -2309.6474 -3.0319609e-08 -6.9653542e-08 -3.1549046e-08 1.024376e-08 -2309.6474 0 478807 -2309.6474 -2309.6474 2.4607632e-07 -1.2661848e-06 2.0540377e-06 -4.9623961e-08 -2309.6474 0 Loop time of 1.13073 on 1 procs for 779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.64492639 -2309.64735115 -2309.64735115 Force two-norm initial, final = 2.99067 2.69501e-09 Force max component initial, final = 2.84811 2.22513e-09 Final line search alpha, max atom move = 1 2.22513e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85287 | 0.85287 | 0.85287 | 0.0 | 75.43 Neigh | 0.13664 | 0.13664 | 0.13664 | 0.0 | 12.08 Comm | 0.043865 | 0.043865 | 0.043865 | 0.0 | 3.88 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.06 Other | | 0.09652 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59511 ave 59511 max 59511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59511 Ave neighs/atom = 513.026 Neighbor list builds = 152 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478807 -2309.9899 -2309.9899 -1681.7991 638.67142 -388.87526 -5295.1935 -2309.9899 0 478900 -2309.9997 -2309.9997 245.00489 662.90315 -98.525115 170.63664 -2309.9997 0 479000 -2309.9999 -2309.9999 7.7987212 10.476016 7.0043803 5.9157673 -2309.9999 0 479100 -2309.9999 -2309.9999 1.8019607 1.1824273 5.9071761 -1.6837212 -2309.9999 0 479200 -2309.9999 -2309.9999 1.4797575 1.8190728 1.8226174 0.79758243 -2309.9999 0 479300 -2309.9999 -2309.9999 -0.21858549 -0.45398901 0.58713646 -0.78890391 -2309.9999 0 479400 -2309.9999 -2309.9999 -0.30466551 -0.61645367 -0.62544763 0.32790476 -2309.9999 0 479500 -2309.9999 -2309.9999 -0.196385 0.01208167 -0.46558233 -0.13565434 -2309.9999 0 479506 -2309.9999 -2309.9999 -0.11120986 -0.048837432 0.15037249 -0.43516463 -2309.9999 0 Loop time of 1.06399 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.98990415 -2309.99986624 -2309.99986624 Force two-norm initial, final = 6.00496 0.000564486 Force max component initial, final = 5.73622 0.00047141 Final line search alpha, max atom move = 1 0.00047141 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76494 | 0.76494 | 0.76494 | 0.0 | 71.89 Neigh | 0.16753 | 0.16753 | 0.16753 | 0.0 | 15.75 Comm | 0.043964 | 0.043964 | 0.043964 | 0.0 | 4.13 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.06 Other | | 0.08681 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59583 ave 59583 max 59583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59583 Ave neighs/atom = 513.647 Neighbor list builds = 186 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479506 -2310.5105 -2310.5105 -2579.4941 836.36451 -640.48303 -7934.3639 -2310.5105 0 479600 -2310.5326 -2310.5326 -77.273146 -106.71115 -123.53152 -1.5767762 -2310.5326 0 479700 -2310.533 -2310.533 -13.43898 4.2289904 -21.564597 -22.981333 -2310.533 0 479800 -2310.533 -2310.533 6.501845 -6.2323632 8.9294438 16.808454 -2310.533 0 479878 -2310.533 -2310.533 0.36870262 0.80715332 -0.48713641 0.78609094 -2310.533 0 Loop time of 0.656709 on 1 procs for 372 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.51045611 -2310.53300638 -2310.53300638 Force two-norm initial, final = 8.98423 0.001698 Force max component initial, final = 8.59403 0.000874057 Final line search alpha, max atom move = 1 0.000874057 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40805 | 0.40805 | 0.40805 | 0.0 | 62.14 Neigh | 0.17281 | 0.17281 | 0.17281 | 0.0 | 26.31 Comm | 0.028759 | 0.028759 | 0.028759 | 0.0 | 4.38 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.05 Other | | 0.04671 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 192 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 : 479878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479878 -2311.2094 -2311.2094 -3329.7773 1076.0768 -758.90581 -10306.503 -2311.2094 0 479900 -2311.2438 -2311.2438 -738.75854 -765.28956 -312.10891 -1138.8771 -2311.2438 0 480000 -2311.2488 -2311.2488 -5.3384802 -3.0489726 6.6777072 -19.644175 -2311.2488 0 480100 -2311.2488 -2311.2488 -3.1344506 -2.481923 -1.8226214 -5.0988076 -2311.2488 0 480200 -2311.2489 -2311.2489 -0.51006279 -0.2441206 -0.87205726 -0.41401051 -2311.2489 0 480300 -2311.2489 -2311.2489 -0.81484788 -0.25484385 0.35868859 -2.5483884 -2311.2489 0 480400 -2311.2489 -2311.2489 -0.032145168 -0.48701313 0.70474441 -0.31416679 -2311.2489 0 480500 -2311.2489 -2311.2489 0.5996073 0.41912135 0.40279419 0.97690635 -2311.2489 0 480586 -2311.2489 -2311.2489 0.0069525064 -0.11525898 0.068954046 0.06716245 -2311.2489 0 Loop time of 1.07975 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.20937157 -2311.24885404 -2311.24885404 Force two-norm initial, final = 11.6723 0.000255992 Force max component initial, final = 11.161 0.000124777 Final line search alpha, max atom move = 1 0.000124777 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77681 | 0.77681 | 0.77681 | 0.0 | 71.94 Neigh | 0.17066 | 0.17066 | 0.17066 | 0.0 | 15.81 Comm | 0.043244 | 0.043244 | 0.043244 | 0.0 | 4.01 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.06 Other | | 0.08829 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 190 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480586 -2312.0869 -2312.0869 -4127.7445 1216.7842 -981.24164 -12618.776 -2312.0869 0 480600 -2312.1351 -2312.1351 -357.70564 -1138.9199 1105.6304 -1039.8275 -2312.1351 0 480700 -2312.1464 -2312.1464 -173.2763 -352.12445 40.382531 -208.08699 -2312.1464 0 480800 -2312.147 -2312.147 12.271666 25.98656 16.358915 -5.5304774 -2312.147 0 480900 -2312.147 -2312.147 2.3289914 -1.4083085 2.6506835 5.7445993 -2312.147 0 481000 -2312.147 -2312.147 -6.3583687 -5.7684456 -8.1365181 -5.1701423 -2312.147 0 481100 -2312.147 -2312.147 -1.460839 -0.81345013 -1.5407922 -2.0282748 -2312.147 0 481127 -2312.147 -2312.147 -0.1980074 0.0060167608 -0.16248311 -0.43755585 -2312.147 0 Loop time of 0.903728 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 = -2312.08685053 -2312.14699318 -2312.14699318 Force two-norm initial, final = 14.2863 0.000665735 Force max component initial, final = 13.6613 0.00047371 Final line search alpha, max atom move = 1 0.00047371 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59397 | 0.59397 | 0.59397 | 0.0 | 65.72 Neigh | 0.20305 | 0.20305 | 0.20305 | 0.0 | 22.47 Comm | 0.038318 | 0.038318 | 0.038318 | 0.0 | 4.24 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.05 Other | | 0.06778 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 226 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481127 -2313.1343 -2313.1343 -4778.8513 1399.1121 -1128.3849 -14607.281 -2313.1343 0 481200 -2313.215 -2313.215 237.2357 80.037448 388.1201 243.54955 -2313.215 0 481300 -2313.2166 -2313.2166 -61.18024 -45.14388 -104.76222 -33.634623 -2313.2166 0 481400 -2313.2169 -2313.2169 4.3536668 8.5089718 3.0744877 1.477541 -2313.2169 0 481500 -2313.2169 -2313.2169 -2.3002816 -8.2588431 1.5691391 -0.21114094 -2313.2169 0 481600 -2313.2169 -2313.2169 -1.050051 -1.2893994 -1.5373445 -0.32340909 -2313.2169 0 481700 -2313.2169 -2313.2169 0.14583709 0.14430483 0.01270527 0.28050119 -2313.2169 0 481800 -2313.2169 -2313.2169 -0.017870846 -0.016030482 -0.024211557 -0.0133705 -2313.2169 0 481831 -2313.2169 -2313.2169 0.00018525062 -0.010710491 0.0080986118 0.0031676315 -2313.2169 0 Loop time of 1.09427 on 1 procs for 704 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.13433542 -2313.21687652 -2313.21687652 Force two-norm initial, final = 16.5426 1.49881e-05 Force max component initial, final = 15.8088 1.15862e-05 Final line search alpha, max atom move = 1 1.15862e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77343 | 0.77343 | 0.77343 | 0.0 | 70.68 Neigh | 0.18733 | 0.18733 | 0.18733 | 0.0 | 17.12 Comm | 0.044358 | 0.044358 | 0.044358 | 0.0 | 4.05 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.06 Other | | 0.08837 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 196 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481831 -2314.3295 -2314.3295 -5311.192 1454.6014 -1212.448 -16175.73 -2314.3295 0 481900 -2314.4297 -2314.4297 173.93764 338.7676 42.486339 140.55897 -2314.4297 0 482000 -2314.4329 -2314.4329 -172.94127 -56.679819 -297.33672 -164.80728 -2314.4329 0 482100 -2314.4331 -2314.4331 46.661247 95.667307 5.5227702 38.793664 -2314.4331 0 482200 -2314.4331 -2314.4331 0.63260647 1.1935065 1.7951667 -1.0908538 -2314.4331 0 482245 -2314.4331 -2314.4331 0.67041485 0.52894464 1.2713409 0.21095904 -2314.4331 0 Loop time of 0.764546 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.32948364 -2314.43314322 -2314.43314322 Force two-norm initial, final = 18.3131 0.001869 Force max component initial, final = 17.4995 0.00137487 Final line search alpha, max atom move = 1 0.00137487 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45429 | 0.45429 | 0.45429 | 0.0 | 59.42 Neigh | 0.22248 | 0.22248 | 0.22248 | 0.0 | 29.10 Comm | 0.034503 | 0.034503 | 0.034503 | 0.0 | 4.51 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.05 Other | | 0.05285 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 247 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482245 -2315.6265 -2315.6265 -5610.4653 1418.9438 -1341.2646 -16909.075 -2315.6265 0 482300 -2315.7371 -2315.7371 -250.55602 -1162.8542 953.4755 -542.28941 -2315.7371 0 482400 -2315.7424 -2315.7424 -33.304793 -17.041327 -14.15586 -68.717191 -2315.7424 0 482500 -2315.7425 -2315.7425 -7.2823589 -66.334268 -18.229748 62.716939 -2315.7425 0 482600 -2315.7425 -2315.7425 -41.741207 -24.879449 -40.0097 -60.334471 -2315.7425 0 482700 -2315.7425 -2315.7425 -1.6711476 6.5647633 -1.6122963 -9.9659097 -2315.7425 0 482800 -2315.7425 -2315.7425 2.1184207 2.3374601 3.0071675 1.0106344 -2315.7425 0 482900 -2315.7425 -2315.7425 -0.0052362788 0.16770845 -0.0059555769 -0.17746171 -2315.7425 0 483000 -2315.7425 -2315.7425 -0.0066701529 -0.0060168939 -0.0072396638 -0.0067539012 -2315.7425 0 483100 -2315.7425 -2315.7425 9.3012221e-05 -5.2654942e-06 -8.7831607e-06 0.00029308532 -2315.7425 0 483136 -2315.7425 -2315.7425 -8.1720754e-07 -1.1049993e-06 -2.343303e-07 -1.112293e-06 -2315.7425 0 Loop time of 1.40355 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.62647054 -2315.74249032 -2315.74249032 Force two-norm initial, final = 19.1549 1.78271e-09 Force max component initial, final = 18.2851 1.20287e-09 Final line search alpha, max atom move = 1 1.20287e-09 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97008 | 0.97008 | 0.97008 | 0.0 | 69.12 Neigh | 0.26131 | 0.26131 | 0.26131 | 0.0 | 18.62 Comm | 0.058824 | 0.058824 | 0.058824 | 0.0 | 4.19 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.05 Other | | 0.1124 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 292 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483136 -2316.9332 -2316.9332 -5564.218 1242.8467 -1374.451 -16561.05 -2316.9332 0 483200 -2317.0426 -2317.0426 -154.67703 -106.70268 -258.1659 -99.162502 -2317.0426 0 483300 -2317.0456 -2317.0456 -292.17172 -124.40395 -314.30099 -437.81022 -2317.0456 0 483400 -2317.0458 -2317.0458 -7.0733788 -16.584706 -1.2584497 -3.376981 -2317.0458 0 483500 -2317.0458 -2317.0458 8.2726409 5.4038351 6.8064916 12.607596 -2317.0458 0 483600 -2317.0458 -2317.0458 -0.19290931 0.2412785 -1.0274907 0.20748423 -2317.0458 0 483700 -2317.0458 -2317.0458 -0.55643352 -1.2473269 -0.20425678 -0.21771689 -2317.0458 0 483800 -2317.0458 -2317.0458 -0.067938769 -0.077642345 -0.044553337 -0.081620624 -2317.0458 0 483815 -2317.0458 -2317.0458 0.062088687 0.047863397 0.034938276 0.10346439 -2317.0458 0 Loop time of 1.10143 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.93317897 -2317.04577813 -2317.04577813 Force two-norm initial, final = 18.7599 0.000137583 Force max component initial, final = 17.9009 0.000111842 Final line search alpha, max atom move = 1 0.000111842 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7373 | 0.7373 | 0.7373 | 0.0 | 66.94 Neigh | 0.23055 | 0.23055 | 0.23055 | 0.0 | 20.93 Comm | 0.04715 | 0.04715 | 0.04715 | 0.0 | 4.28 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.05 Other | | 0.08572 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 258 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483815 -2318.0998 -2318.0998 -4871.1526 965.64525 -1174.1145 -14404.989 -2318.0998 0 483900 -2318.184 -2318.184 -78.576942 -122.821 -0.27775872 -112.63207 -2318.184 0 484000 -2318.1851 -2318.1851 -51.337102 -67.578943 -24.184754 -62.247609 -2318.1851 0 484100 -2318.1852 -2318.1852 29.101823 0.018003929 32.090009 55.197457 -2318.1852 0 484200 -2318.1852 -2318.1852 -8.4023424 -2.9293467 2.1926079 -24.470288 -2318.1852 0 484300 -2318.1852 -2318.1852 -0.097508785 -6.447398 7.9355601 -1.7806884 -2318.1852 0 484400 -2318.1852 -2318.1852 2.6474646 -0.52960079 3.846915 4.6250796 -2318.1852 0 484493 -2318.1852 -2318.1852 0.012245581 0.080008313 -0.16259476 0.11932319 -2318.1852 0 Loop time of 1.12189 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 = -2318.09981522 -2318.18522766 -2318.18522766 Force two-norm initial, final = 16.3137 0.000335587 Force max component initial, final = 15.5639 0.000175625 Final line search alpha, max atom move = 1 0.000175625 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7381 | 0.7381 | 0.7381 | 0.0 | 65.79 Neigh | 0.25024 | 0.25024 | 0.25024 | 0.0 | 22.31 Comm | 0.047937 | 0.047937 | 0.047937 | 0.0 | 4.27 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.05 Other | | 0.0849 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 280 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484493 -2318.921 -2318.921 -3369.8363 542.63012 -776.26597 -9875.873 -2318.921 0 484500 -2318.9481 -2318.9481 173.40114 -143.48419 675.09163 -11.404023 -2318.9481 0 484600 -2318.9604 -2318.9604 65.342213 20.633437 -425.57843 600.97163 -2318.9604 0 484700 -2318.9606 -2318.9606 35.227114 -22.649528 73.036805 55.294064 -2318.9606 0 484800 -2318.9606 -2318.9606 0.040566291 1.6955956 -3.3095851 1.7356884 -2318.9606 0 484900 -2318.9606 -2318.9606 1.9916948 1.9760473 2.4282427 1.5707944 -2318.9606 0 485000 -2318.9606 -2318.9606 -0.52734458 -0.85974793 -0.76335105 0.041065249 -2318.9606 0 485100 -2318.9606 -2318.9606 -0.03790806 -0.033616072 -0.010777202 -0.069330905 -2318.9606 0 485200 -2318.9606 -2318.9606 3.4477921e-05 3.448916e-05 3.5034401e-05 3.3910203e-05 -2318.9606 0 485273 -2318.9606 -2318.9606 2.7579948e-07 -9.3734303e-09 4.3454222e-08 7.9331765e-07 -2318.9606 0 Loop time of 1.19744 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 = -2318.92102585 -2318.96064517 -2318.96064517 Force two-norm initial, final = 11.181 9.26345e-10 Force max component initial, final = 10.6667 8.5689e-10 Final line search alpha, max atom move = 1 8.5689e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.852 | 0.852 | 0.852 | 0.0 | 71.15 Neigh | 0.19842 | 0.19842 | 0.19842 | 0.0 | 16.57 Comm | 0.048647 | 0.048647 | 0.048647 | 0.0 | 4.06 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.06 Other | | 0.09751 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 221 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485273 -2319.1893 -2319.1893 -1048.7206 43.229011 -144.02674 -3045.3641 -2319.1893 0 485300 -2319.1926 -2319.1926 86.363446 240.42307 -6.5236599 25.190924 -2319.1926 0 485400 -2319.1929 -2319.1929 116.34927 255.77398 -88.287279 181.56112 -2319.1929 0 485500 -2319.1929 -2319.1929 2.6430586 -2.525719 -9.5819645 20.036859 -2319.1929 0 485600 -2319.1929 -2319.1929 -1.1584587 -0.20288972 -2.4061928 -0.86629358 -2319.1929 0 485700 -2319.1929 -2319.1929 0.23130616 0.68023858 -0.12380124 0.13748113 -2319.1929 0 485800 -2319.1929 -2319.1929 -0.027507881 -0.064141803 0.077218983 -0.095600824 -2319.1929 0 485900 -2319.1929 -2319.1929 -0.00041634493 -0.00024114802 -0.00063228373 -0.00037560304 -2319.1929 0 486000 -2319.1929 -2319.1929 -2.0000238e-07 -1.5010382e-05 1.3776805e-05 6.3357001e-07 -2319.1929 0 486061 -2319.1929 -2319.1929 -9.8969499e-09 1.1216616e-08 -9.2679544e-09 -3.1639511e-08 -2319.1929 0 Loop time of 1.14199 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.18927853 -2319.19293115 -2319.19293115 Force two-norm initial, final = 3.43912 8.46873e-11 Force max component initial, final = 3.28846 3.41657e-11 Final line search alpha, max atom move = 1 3.41657e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8581 | 0.8581 | 0.8581 | 0.0 | 75.14 Neigh | 0.14074 | 0.14074 | 0.14074 | 0.0 | 12.32 Comm | 0.044894 | 0.044894 | 0.044894 | 0.0 | 3.93 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.06 Other | | 0.0974 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 156 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486061 -2318.8154 -2318.8154 1734.0742 -439.90954 630.07391 5012.0583 -2318.8154 0 486100 -2318.8241 -2318.8241 -202.62133 53.226521 -400.11312 -260.97738 -2318.8241 0 486200 -2318.8247 -2318.8247 -62.478943 -157.92297 -70.09898 40.58512 -2318.8247 0 486300 -2318.8247 -2318.8247 7.9967417 6.7248751 8.1750013 9.0903486 -2318.8247 0 486400 -2318.8247 -2318.8247 18.574869 39.409973 39.329604 -23.014968 -2318.8247 0 486500 -2318.8247 -2318.8247 -0.20756288 0.57891146 -0.64677167 -0.55482843 -2318.8247 0 486581 -2318.8247 -2318.8247 -0.017635405 0.16670695 0.0061193191 -0.22573249 -2318.8247 0 Loop time of 0.884424 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 = -2318.81537276 -2318.82472256 -2318.82472256 Force two-norm initial, final = 5.71125 0.000306758 Force max component initial, final = 5.41177 0.000243728 Final line search alpha, max atom move = 1 0.000243728 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56716 | 0.56716 | 0.56716 | 0.0 | 64.13 Neigh | 0.21339 | 0.21339 | 0.21339 | 0.0 | 24.13 Comm | 0.038115 | 0.038115 | 0.038115 | 0.0 | 4.31 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.05 Other | | 0.06523 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 238 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486581 -2317.9026 -2317.9026 4107.4058 -1147.3063 1282.8156 12186.708 -2317.9026 0 486600 -2317.9488 -2317.9488 -285.9547 -2711.3658 721.22465 1132.277 -2317.9488 0 486700 -2317.9556 -2317.9556 42.462758 89.466141 -62.122218 100.04435 -2317.9556 0 486800 -2317.9558 -2317.9558 24.041823 43.085946 37.666047 -8.6265244 -2317.9558 0 486900 -2317.9558 -2317.9558 10.873029 -3.9258927 8.1801579 28.36482 -2317.9558 0 487000 -2317.9558 -2317.9558 -0.01205092 -2.499485 1.5369851 0.92634715 -2317.9558 0 487100 -2317.9558 -2317.9558 0.10899741 -0.035716707 0.31484436 0.04786459 -2317.9558 0 487200 -2317.9558 -2317.9558 0.074351137 0.69539883 0.04492713 -0.51727255 -2317.9558 0 487300 -2317.9558 -2317.9558 -0.17913537 -0.31312286 -0.041053022 -0.18323023 -2317.9558 0 487381 -2317.9558 -2317.9558 -0.0085234381 -0.031482452 -0.11312261 0.11903475 -2317.9558 0 Loop time of 1.23408 on 1 procs for 800 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.90255121 -2317.9557667 -2317.9557667 Force two-norm initial, final = 13.8746 0.000192942 Force max component initial, final = 13.16 0.000128533 Final line search alpha, max atom move = 1 0.000128533 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87118 | 0.87118 | 0.87118 | 0.0 | 70.59 Neigh | 0.20977 | 0.20977 | 0.20977 | 0.0 | 17.00 Comm | 0.050957 | 0.050957 | 0.050957 | 0.0 | 4.13 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.05 Other | | 0.1013 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 232 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487381 -2316.681 -2316.681 5874.4024 -1443.7371 1688.663 17378.281 -2316.681 0 487400 -2316.7704 -2316.7704 680.46669 1037.6955 -158.9534 1162.658 -2316.7704 0 487500 -2316.7816 -2316.7816 33.304668 6.760114 -14.706573 107.86046 -2316.7816 0 487600 -2316.782 -2316.782 -0.53070692 16.478101 -20.340654 2.2704325 -2316.782 0 487700 -2316.782 -2316.782 -0.50583262 -0.067261165 -0.58146777 -0.86876893 -2316.782 0 487800 -2316.782 -2316.782 -1.5373477 0.70716324 -3.8283814 -1.4908249 -2316.782 0 487900 -2316.782 -2316.782 -0.12916172 -0.18855962 -0.068241121 -0.13068441 -2316.782 0 488000 -2316.782 -2316.782 -0.040098904 -0.23751436 0.22527126 -0.10805361 -2316.782 0 488093 -2316.782 -2316.782 0.017938836 -0.013397043 0.047912781 0.019300769 -2316.782 0 Loop time of 1.10726 on 1 procs for 712 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.68100945 -2316.78199456 -2316.78199456 Force two-norm initial, final = 19.7223 6.45297e-05 Force max component initial, final = 18.771 5.17679e-05 Final line search alpha, max atom move = 1 5.17679e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77542 | 0.77542 | 0.77542 | 0.0 | 70.03 Neigh | 0.19463 | 0.19463 | 0.19463 | 0.0 | 17.58 Comm | 0.046304 | 0.046304 | 0.046304 | 0.0 | 4.18 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.05 Other | | 0.09016 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 217 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488093 -2315.3692 -2315.3692 6586.6989 -1644.2576 1883.628 19520.726 -2315.3692 0 488100 -2315.453 -2315.453 1564.1681 1525.6923 791.18717 2375.6247 -2315.453 0 488200 -2315.4932 -2315.4932 197.38367 779.45831 -5.6629884 -181.64433 -2315.4932 0 488300 -2315.4936 -2315.4936 -66.613807 -49.699007 -91.04596 -59.096455 -2315.4936 0 488400 -2315.4936 -2315.4936 17.159454 27.604734 3.5935857 20.280043 -2315.4936 0 488500 -2315.4937 -2315.4937 0.30454535 39.088077 -30.358187 -7.8162542 -2315.4937 0 488600 -2315.4937 -2315.4937 -0.18643185 -0.59518169 -0.4853291 0.52121524 -2315.4937 0 488700 -2315.4937 -2315.4937 0.08310339 0.20769141 0.080399124 -0.038780364 -2315.4937 0 488800 -2315.4937 -2315.4937 0.026085766 0.0097606465 0.011927591 0.056569059 -2315.4937 0 488900 -2315.4937 -2315.4937 -9.8536105e-06 -8.8198981e-06 -9.9981074e-06 -1.0742826e-05 -2315.4937 0 488957 -2315.4937 -2315.4937 2.8404858e-07 4.7505395e-07 2.3204902e-07 1.4504277e-07 -2315.4937 0 Loop time of 1.35965 on 1 procs for 864 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.36915655 -2315.49365297 -2315.49365297 Force two-norm initial, final = 22.1521 6.49888e-10 Force max component initial, final = 21.0929 5.13597e-10 Final line search alpha, max atom move = 1 5.13597e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94813 | 0.94813 | 0.94813 | 0.0 | 69.73 Neigh | 0.24536 | 0.24536 | 0.24536 | 0.0 | 18.05 Comm | 0.056358 | 0.056358 | 0.056358 | 0.0 | 4.15 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.05 Other | | 0.1089 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 273 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488957 -2314.7597 -2314.7597 3408.9726 772.19974 -778.58012 10233.298 -2314.7597 0 489000 -2314.7937 -2314.7937 399.38391 -175.57484 -266.40701 1640.1336 -2314.7937 0 489100 -2314.7954 -2314.7954 0.32128127 -14.743355 33.090292 -17.383093 -2314.7954 0 489200 -2314.7954 -2314.7954 -1.7493103 -4.0643887 -0.19225414 -0.99128802 -2314.7954 0 489300 -2314.7954 -2314.7954 -0.56283088 -1.1121205 -1.9506664 1.3742943 -2314.7954 0 489400 -2314.7954 -2314.7954 -0.0080585924 0.029711275 0.1891383 -0.24302535 -2314.7954 0 489415 -2314.7954 -2314.7954 0.15865033 0.094050357 0.24794955 0.13395108 -2314.7954 0 Loop time of 0.802754 on 1 procs for 458 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.75967991 -2314.79543233 -2314.79543233 Force two-norm initial, final = 11.5859 0.000360447 Force max component initial, final = 11.0621 0.000268102 Final line search alpha, max atom move = 1 0.000268102 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50321 | 0.50321 | 0.50321 | 0.0 | 62.68 Neigh | 0.20583 | 0.20583 | 0.20583 | 0.0 | 25.64 Comm | 0.035111 | 0.035111 | 0.035111 | 0.0 | 4.37 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.05 Other | | 0.05811 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 228 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489415 -2313.3738 -2313.3738 6650.8316 -1714.8706 1495.4573 20171.908 -2313.3738 0 489500 -2313.5033 -2313.5033 -318.02318 -226.9051 -458.62817 -268.53628 -2313.5033 0 489600 -2313.5037 -2313.5037 -49.256368 92.334926 -182.99805 -57.105978 -2313.5037 0 489700 -2313.5038 -2313.5038 -18.959353 31.107927 -53.391094 -34.594891 -2313.5038 0 489800 -2313.5038 -2313.5038 -0.17829489 -0.11309811 -0.25493272 -0.16685384 -2313.5038 0 489846 -2313.5038 -2313.5038 0.055785735 -0.20607876 0.35920974 0.014226231 -2313.5038 0 Loop time of 0.773317 on 1 procs for 431 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.37384884 -2313.50376641 -2313.50376641 Force two-norm initial, final = 22.8418 0.000647197 Force max component initial, final = 21.8107 0.000388542 Final line search alpha, max atom move = 1 0.000388542 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47395 | 0.47395 | 0.47395 | 0.0 | 61.29 Neigh | 0.20948 | 0.20948 | 0.20948 | 0.0 | 27.09 Comm | 0.034313 | 0.034313 | 0.034313 | 0.0 | 4.44 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.05 Other | | 0.05511 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 Neighbor list builds = 233 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489846 -2312.2393 -2312.2393 6008.1483 -1650.8502 1307.8659 18367.429 -2312.2393 0 489900 -2312.3428 -2312.3428 8.0504189 666.75208 186.99533 -829.59615 -2312.3428 0 490000 -2312.3463 -2312.3463 -19.384503 24.392276 -28.691503 -53.854281 -2312.3463 0 490100 -2312.3463 -2312.3463 31.460684 45.237995 122.23192 -73.087864 -2312.3463 0 490200 -2312.3463 -2312.3463 -3.3978493 -3.473579 -4.6920412 -2.0279278 -2312.3463 0 490300 -2312.3463 -2312.3463 -0.04453096 0.83057347 -0.40830883 -0.55585752 -2312.3463 0 490400 -2312.3463 -2312.3463 0.21279431 0.87804962 0.22845822 -0.46812491 -2312.3463 0 490433 -2312.3463 -2312.3463 0.18466848 0.8024949 0.10434846 -0.35283791 -2312.3463 0 Loop time of 1.01255 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 = -2312.2393494 -2312.34633327 -2312.34633327 Force two-norm initial, final = 20.792 0.00115183 Force max component initial, final = 19.8685 0.000868503 Final line search alpha, max atom move = 1 0.000868503 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64457 | 0.64457 | 0.64457 | 0.0 | 63.66 Neigh | 0.24993 | 0.24993 | 0.24993 | 0.0 | 24.68 Comm | 0.04371 | 0.04371 | 0.04371 | 0.0 | 4.32 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.05 Other | | 0.07372 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 Neighbor list builds = 277 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490433 -2311.2751 -2311.2751 5185.6491 -1474.3516 1132.8097 15898.489 -2311.2751 0 490500 -2311.353 -2311.353 -2359.6877 -2187.4664 -2629.5658 -2262.031 -2311.353 0 490600 -2311.3553 -2311.3553 4.339078 -68.064848 84.300478 -3.2183957 -2311.3553 0 490700 -2311.3554 -2311.3554 -3.1392191 -5.4558721 -8.1199464 4.1581613 -2311.3554 0 490800 -2311.3554 -2311.3554 -9.7468902 11.486925 -36.559497 -4.1680988 -2311.3554 0 490900 -2311.3554 -2311.3554 -1.1728999 -0.42159675 -1.7848715 -1.3122313 -2311.3554 0 491000 -2311.3554 -2311.3554 -0.32566146 -0.34623842 -0.39243253 -0.23831342 -2311.3554 0 491100 -2311.3554 -2311.3554 0.16630184 0.18788586 0.26717323 0.043846445 -2311.3554 0 491200 -2311.3554 -2311.3554 0.01300262 -0.046727766 -0.023540191 0.10927582 -2311.3554 0 491204 -2311.3554 -2311.3554 0.01162941 0.033538226 0.0055808104 -0.0042308071 -2311.3554 0 Loop time of 1.21389 on 1 procs for 771 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.27509351 -2311.35536042 -2311.35536042 Force two-norm initial, final = 17.993 4.06833e-05 Force max component initial, final = 17.2049 3.63094e-05 Final line search alpha, max atom move = 1 3.63094e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84619 | 0.84619 | 0.84619 | 0.0 | 69.71 Neigh | 0.22124 | 0.22124 | 0.22124 | 0.0 | 18.23 Comm | 0.049384 | 0.049384 | 0.049384 | 0.0 | 4.07 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.05 Other | | 0.09625 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 245 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491204 -2310.4893 -2310.4893 4277.9809 -1333.1856 933.83586 13233.292 -2310.4893 0 491300 -2310.5439 -2310.5439 -6.0522007 18.351409 -64.480855 27.972844 -2310.5439 0 491400 -2310.5443 -2310.5443 2.8237989 -64.830075 27.481657 45.819814 -2310.5443 0 491500 -2310.5443 -2310.5443 7.1947379 10.276149 10.501671 0.80639366 -2310.5443 0 491600 -2310.5443 -2310.5443 -4.2146205 8.3013659 -12.247742 -8.6974851 -2310.5443 0 491700 -2310.5443 -2310.5443 0.95476876 0.61060488 0.76746388 1.4862375 -2310.5443 0 491800 -2310.5443 -2310.5443 0.018195748 -0.11533064 0.086094085 0.083823796 -2310.5443 0 491900 -2310.5443 -2310.5443 0.053194782 0.042319246 0.10064837 0.016616726 -2310.5443 0 492000 -2310.5443 -2310.5443 2.8379802e-05 2.2111842e-05 0.00013112164 -6.8094076e-05 -2310.5443 0 492100 -2310.5443 -2310.5443 2.0646926e-06 -3.9139956e-08 3.680385e-06 2.5528327e-06 -2310.5443 0 492130 -2310.5443 -2310.5443 -2.9498278e-08 -2.2242583e-07 6.2931275e-07 -4.9538175e-07 -2310.5443 0 Loop time of 1.36052 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 = -2310.48930307 -2310.54434427 -2310.54434427 Force two-norm initial, final = 14.9697 2.00126e-09 Force max component initial, final = 14.3259 6.81465e-10 Final line search alpha, max atom move = 1 6.81465e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0144 | 1.0144 | 1.0144 | 0.0 | 74.56 Neigh | 0.17699 | 0.17699 | 0.17699 | 0.0 | 13.01 Comm | 0.053421 | 0.053421 | 0.053421 | 0.0 | 3.93 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.06 Other | | 0.1147 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 196 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492130 -2309.8831 -2309.8831 3244.1084 -1067.0134 681.23858 10118.1 -2309.8831 0 492200 -2309.9153 -2309.9153 43.829725 -119.40064 -130.4901 381.37992 -2309.9153 0 492300 -2309.9162 -2309.9162 5.040557 0.09609948 5.8914952 9.1340763 -2309.9162 0 492400 -2309.9162 -2309.9162 6.2724652 1.6363019 7.3439544 9.8371393 -2309.9162 0 492500 -2309.9162 -2309.9162 -0.67872542 -1.0771216 -0.30732207 -0.65173256 -2309.9162 0 492600 -2309.9162 -2309.9162 0.18018027 0.20001729 0.55265816 -0.21213463 -2309.9162 0 492700 -2309.9162 -2309.9162 0.36993836 1.1788214 -0.048872048 -0.020134305 -2309.9162 0 492800 -2309.9162 -2309.9162 0.28184105 0.060837217 0.041835545 0.74285039 -2309.9162 0 492900 -2309.9162 -2309.9162 -0.00087853232 -0.0027878423 -0.0028962921 0.0030485375 -2309.9162 0 493000 -2309.9162 -2309.9162 -0.00022093989 -0.00024175501 -0.00016569592 -0.00025536873 -2309.9162 0 493012 -2309.9162 -2309.9162 -0.00028877543 -0.0010869743 0.00048681615 -0.00026616814 -2309.9162 0 Loop time of 1.27234 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.88306808 -2309.91623944 -2309.91623944 Force two-norm initial, final = 11.4558 1.32828e-06 Force max component initial, final = 10.9569 1.17741e-06 Final line search alpha, max atom move = 1 1.17741e-06 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9647 | 0.9647 | 0.9647 | 0.0 | 75.82 Neigh | 0.14824 | 0.14824 | 0.14824 | 0.0 | 11.65 Comm | 0.049409 | 0.049409 | 0.049409 | 0.0 | 3.88 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.06 Other | | 0.109 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59490 ave 59490 max 59490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59490 Ave neighs/atom = 512.845 Neighbor list builds = 162 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493012 -2309.4524 -2309.4524 2240.7684 -904.2619 476.33306 7150.234 -2309.4524 0 493100 -2309.4689 -2309.4689 -405.10161 -489.25691 -555.83344 -170.21449 -2309.4689 0 493200 -2309.4692 -2309.4692 -2.8527966 -1.6715697 -1.3919458 -5.4948744 -2309.4692 0 493300 -2309.4692 -2309.4692 -3.7541589 0.83151129 -13.530822 1.4368338 -2309.4692 0 493400 -2309.4692 -2309.4692 -0.053285378 -0.10813044 -0.26493539 0.21320969 -2309.4692 0 493500 -2309.4692 -2309.4692 -0.3185351 -0.4352551 -0.3750721 -0.14527809 -2309.4692 0 493553 -2309.4692 -2309.4692 0.067665356 0.10327292 0.10408386 -0.0043607178 -2309.4692 0 Loop time of 0.846291 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.45238159 -2309.46922195 -2309.46922195 Force two-norm initial, final = 8.1131 0.000192475 Force max component initial, final = 7.74491 0.000112758 Final line search alpha, max atom move = 1 0.000112758 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59347 | 0.59347 | 0.59347 | 0.0 | 70.13 Neigh | 0.15018 | 0.15018 | 0.15018 | 0.0 | 17.75 Comm | 0.034666 | 0.034666 | 0.034666 | 0.0 | 4.10 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.05 Other | | 0.06743 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59488 ave 59488 max 59488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59488 Ave neighs/atom = 512.828 Neighbor list builds = 166 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493553 -2309.1953 -2309.1953 1450.5011 -356.82508 328.35531 4379.973 -2309.1953 0 493600 -2309.2013 -2309.2013 -161.87716 144.25177 -425.71449 -204.16876 -2309.2013 0 493700 -2309.2015 -2309.2015 -1.1902674 4.6140326 28.340962 -36.525797 -2309.2015 0 493800 -2309.2015 -2309.2015 7.3213104 3.5342803 14.069058 4.3605932 -2309.2015 0 493900 -2309.2015 -2309.2015 0.04139745 0.53547298 1.5695934 -1.9808741 -2309.2015 0 494000 -2309.2015 -2309.2015 0.54489781 0.56039209 0.48246657 0.59183476 -2309.2015 0 494032 -2309.2015 -2309.2015 0.22471058 0.49470872 0.50818623 -0.32876322 -2309.2015 0 Loop time of 0.735588 on 1 procs for 479 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.19530619 -2309.20153384 -2309.20153384 Force two-norm initial, final = 4.94329 0.00100642 Force max component initial, final = 4.74508 0.000550604 Final line search alpha, max atom move = 1 0.000550604 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52409 | 0.52409 | 0.52409 | 0.0 | 71.25 Neigh | 0.12067 | 0.12067 | 0.12067 | 0.0 | 16.40 Comm | 0.029993 | 0.029993 | 0.029993 | 0.0 | 4.08 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.06 Other | | 0.06031 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494032 -2309.1095 -2309.1095 479.11045 -115.9726 101.28861 1452.0153 -2309.1095 0 494100 -2309.1102 -2309.1102 13.771155 29.110231 15.834821 -3.6315867 -2309.1102 0 494200 -2309.1102 -2309.1102 1.3155852 4.6317645 0.16969044 -0.85469919 -2309.1102 0 494242 -2309.1102 -2309.1102 -0.21444333 -0.18672144 -0.91724089 0.46063234 -2309.1102 0 Loop time of 0.370385 on 1 procs for 210 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 = -2309.10947802 -2309.11019558 -2309.11019558 Force two-norm initial, final = 1.64032 0.00133351 Force max component initial, final = 1.57323 0.000993846 Final line search alpha, max atom move = 1 0.000993846 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23441 | 0.23441 | 0.23441 | 0.0 | 63.29 Neigh | 0.093072 | 0.093072 | 0.093072 | 0.0 | 25.13 Comm | 0.01597 | 0.01597 | 0.01597 | 0.0 | 4.31 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.05 Other | | 0.02672 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494242 -2309.1949 -2309.1949 -417.77903 156.09053 -68.815071 -1340.6125 -2309.1949 0 494300 -2309.1955 -2309.1955 -21.765331 -14.094996 -35.92173 -15.279267 -2309.1955 0 494400 -2309.1955 -2309.1955 -2.2670532 -20.331792 -4.2589273 17.789559 -2309.1955 0 494500 -2309.1955 -2309.1955 -0.15163965 -0.06117052 -0.5876926 0.19394417 -2309.1955 0 494600 -2309.1955 -2309.1955 0.059430512 0.0074287025 0.11478571 0.056077121 -2309.1955 0 494700 -2309.1955 -2309.1955 -0.000774025 -0.00082015187 -0.00070737679 -0.00079454633 -2309.1955 0 494800 -2309.1955 -2309.1955 -4.1096312e-06 -8.4352094e-06 -7.4150565e-06 3.5213722e-06 -2309.1955 0 494900 -2309.1955 -2309.1955 1.1029478e-05 2.7918564e-06 1.5724787e-05 1.457179e-05 -2309.1955 0 495000 -2309.1955 -2309.1955 -1.7847806e-07 -1.3107086e-08 -1.3907841e-07 -3.8324869e-07 -2309.1955 0 495100 -2309.1955 -2309.1955 1.96438e-07 3.0918017e-07 1.0986407e-07 1.7026977e-07 -2309.1955 0 495147 -2309.1955 -2309.1955 2.1456273e-07 2.2735175e-08 5.2993318e-07 9.1019821e-08 -2309.1955 0 Loop time of 1.27105 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 = -2309.19489465 -2309.19548978 -2309.19548978 Force two-norm initial, final = 1.51473 5.88504e-10 Force max component initial, final = 1.45258 5.74175e-10 Final line search alpha, max atom move = 1 5.74175e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 79.50 Neigh | 0.099153 | 0.099153 | 0.099153 | 0.0 | 7.80 Comm | 0.047622 | 0.047622 | 0.047622 | 0.0 | 3.75 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.06 Other | | 0.1128 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495147 -2309.4517 -2309.4517 -1273.5305 436.07463 -266.29475 -3990.3715 -2309.4517 0 495200 -2309.457 -2309.457 77.473744 32.008595 123.63013 76.782502 -2309.457 0 495300 -2309.4572 -2309.4572 -18.798793 -51.192168 -4.0284065 -1.1758044 -2309.4572 0 495400 -2309.4573 -2309.4573 -13.133447 2.3836815 -28.276338 -13.507683 -2309.4573 0 495500 -2309.4573 -2309.4573 1.5988264 1.9180418 6.1826542 -3.3042166 -2309.4573 0 495600 -2309.4573 -2309.4573 -0.064021312 -0.10429271 -0.026519251 -0.061251976 -2309.4573 0 495618 -2309.4573 -2309.4573 -0.00057402491 -0.0013709195 0.00060936676 -0.000960522 -2309.4573 0 Loop time of 0.753059 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.45166495 -2309.45725111 -2309.45725111 Force two-norm initial, final = 4.51718 4.67016e-06 Force max component initial, final = 4.3235 1.4852e-06 Final line search alpha, max atom move = 1 1.4852e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52674 | 0.52674 | 0.52674 | 0.0 | 69.95 Neigh | 0.13678 | 0.13678 | 0.13678 | 0.0 | 18.16 Comm | 0.030364 | 0.030364 | 0.030364 | 0.0 | 4.03 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.05 Other | | 0.05868 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 150 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495618 -2309.8813 -2309.8813 -2091.2621 756.50795 -441.22303 -6589.0711 -2309.8813 0 495700 -2309.8966 -2309.8966 -76.090106 68.098234 -261.79059 -34.577966 -2309.8966 0 495800 -2309.8968 -2309.8968 7.3724954 14.689289 -0.42060595 7.8488034 -2309.8968 0 495900 -2309.8968 -2309.8968 -7.8782713 -9.0850444 -1.6157285 -12.934041 -2309.8968 0 496000 -2309.8968 -2309.8968 -0.31928313 -6.3024555 1.6288946 3.7157115 -2309.8968 0 496081 -2309.8968 -2309.8968 0.0013569018 0.050336101 -0.10772048 0.061455087 -2309.8968 0 Loop time of 0.728152 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.88125473 -2309.8968064 -2309.8968064 Force two-norm initial, final = 7.46428 0.000146224 Force max component initial, final = 7.13841 0.000116683 Final line search alpha, max atom move = 1 0.000116683 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51803 | 0.51803 | 0.51803 | 0.0 | 71.14 Neigh | 0.12313 | 0.12313 | 0.12313 | 0.0 | 16.91 Comm | 0.028844 | 0.028844 | 0.028844 | 0.0 | 3.96 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.06 Other | | 0.05766 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496081 -2310.4867 -2310.4867 -2975.0387 915.93758 -660.47466 -9180.5791 -2310.4867 0 496100 -2310.5126 -2310.5126 90.680991 402.15191 -93.897731 -36.211205 -2310.5126 0 496200 -2310.5171 -2310.5171 -68.339338 -65.521468 -72.750299 -66.746246 -2310.5171 0 496300 -2310.5172 -2310.5172 0.54338307 -12.604523 4.8989452 9.3357272 -2310.5172 0 496400 -2310.5172 -2310.5172 1.0990262 -4.4347401 5.6310017 2.1008169 -2310.5172 0 496500 -2310.5172 -2310.5172 -0.4337584 -0.29825156 -0.45584128 -0.54718238 -2310.5172 0 496600 -2310.5172 -2310.5172 -9.6086133e-05 0.052777176 0.0073594839 -0.060424918 -2310.5172 0 496700 -2310.5172 -2310.5172 -2.6348949e-06 8.6386362e-05 -3.4910649e-05 -5.9380398e-05 -2310.5172 0 496800 -2310.5172 -2310.5172 1.3156604e-08 -4.3556158e-07 -3.8327508e-07 8.5830646e-07 -2310.5172 0 496829 -2310.5172 -2310.5172 -7.7229782e-08 -1.7070544e-08 8.0074426e-08 -2.9469323e-07 -2310.5172 0 Loop time of 1.15327 on 1 procs for 748 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.48665116 -2310.51715494 -2310.51715494 Force two-norm initial, final = 10.3842 3.87263e-10 Force max component initial, final = 9.94426 3.19208e-10 Final line search alpha, max atom move = 1 3.19208e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83503 | 0.83503 | 0.83503 | 0.0 | 72.41 Neigh | 0.17876 | 0.17876 | 0.17876 | 0.0 | 15.50 Comm | 0.045712 | 0.045712 | 0.045712 | 0.0 | 3.96 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.06 Other | | 0.09297 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 196 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496829 -2311.2712 -2311.2712 -3711.1633 1148.2483 -785.40944 -11496.329 -2311.2712 0 496900 -2311.3195 -2311.3195 475.87633 216.75296 285.53373 925.3423 -2311.3195 0 497000 -2311.3207 -2311.3207 73.541651 -14.556837 217.81418 17.367608 -2311.3207 0 497100 -2311.3207 -2311.3207 6.9116872 10.85043 -1.0862985 10.97093 -2311.3207 0 497200 -2311.3207 -2311.3207 -2.0406192 -3.4692718 1.5930756 -4.2456615 -2311.3207 0 497300 -2311.3207 -2311.3207 1.275766 0.61936614 1.2990329 1.9088989 -2311.3207 0 497400 -2311.3207 -2311.3207 0.23362783 -0.063187176 0.08151182 0.68255884 -2311.3207 0 497404 -2311.3207 -2311.3207 0.16303944 0.20315327 0.33277172 -0.046806687 -2311.3207 0 Loop time of 0.975564 on 1 procs for 575 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.27116799 -2311.32070411 -2311.32070411 Force two-norm initial, final = 13.0098 0.000805239 Force max component initial, final = 12.4496 0.000360265 Final line search alpha, max atom move = 1 0.000360265 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69873 | 0.69873 | 0.69873 | 0.0 | 71.62 Neigh | 0.16607 | 0.16607 | 0.16607 | 0.0 | 17.02 Comm | 0.038197 | 0.038197 | 0.038197 | 0.0 | 3.92 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.05 Other | | 0.07196 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 182 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497404 -2312.2331 -2312.2331 -4486.3666 1236.9963 -970.92915 -13725.167 -2312.2331 0 497500 -2312.3039 -2312.3039 8.5778842 -47.386844 79.585259 -6.4647628 -2312.3039 0 497600 -2312.3049 -2312.3049 -25.598831 19.456682 -57.03428 -39.218896 -2312.3049 0 497700 -2312.3049 -2312.3049 -3.6217176 -6.4185634 -3.0612226 -1.3853667 -2312.3049 0 497800 -2312.3049 -2312.3049 -3.7110589 -21.774491 1.3663975 9.2749163 -2312.3049 0 497900 -2312.3049 -2312.3049 0.51417324 1.7150046 -0.74763195 0.57514705 -2312.3049 0 498000 -2312.3049 -2312.3049 -0.29170891 -0.86904238 0.46237975 -0.46846411 -2312.3049 0 498100 -2312.3049 -2312.3049 -0.33166056 -0.85418308 -0.034891715 -0.10590689 -2312.3049 0 498200 -2312.3049 -2312.3049 -0.022562747 -0.094076833 -0.0019541368 0.028342728 -2312.3049 0 498300 -2312.3049 -2312.3049 0.10723636 0.08194718 0.13008509 0.10967679 -2312.3049 0 498400 -2312.3049 -2312.3049 -0.018002739 0.027601538 -0.035157044 -0.04645271 -2312.3049 0 498402 -2312.3049 -2312.3049 0.095003068 0.1027073 0.12960473 0.052697173 -2312.3049 0 Loop time of 1.56859 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.23314376 -2312.30494126 -2312.30494126 Force two-norm initial, final = 15.5237 0.00019523 Force max component initial, final = 14.8587 0.000140263 Final line search alpha, max atom move = 1 0.000140263 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.118 | 1.118 | 1.118 | 0.0 | 71.28 Neigh | 0.26244 | 0.26244 | 0.26244 | 0.0 | 16.73 Comm | 0.06267 | 0.06267 | 0.06267 | 0.0 | 4.00 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.05 Other | | 0.1245 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 286 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498402 -2313.3606 -2313.3606 -5100.5496 1368.2538 -1088.423 -15581.48 -2313.3606 0 498500 -2313.4547 -2313.4547 491.71709 157.45905 875.83314 441.85908 -2313.4547 0 498600 -2313.4554 -2313.4554 -26.973418 -80.953907 -33.393383 33.427037 -2313.4554 0 498700 -2313.4554 -2313.4554 -11.307827 -31.47187 5.1827426 -7.6343534 -2313.4554 0 498800 -2313.4554 -2313.4554 -0.66004075 -0.7843232 -0.59602525 -0.59977379 -2313.4554 0 498900 -2313.4554 -2313.4554 -0.050327742 0.42013961 0.40241801 -0.97354085 -2313.4554 0 499000 -2313.4554 -2313.4554 -0.019414605 -0.5784795 0.30610378 0.21413191 -2313.4554 0 499100 -2313.4554 -2313.4554 -0.0044395028 0.045041545 -0.024464401 -0.033895653 -2313.4554 0 499200 -2313.4554 -2313.4554 0.0001116314 3.7350832e-05 0.00020337816 9.4165203e-05 -2313.4554 0 499300 -2313.4554 -2313.4554 5.7432408e-07 1.2118276e-05 -6.5005193e-06 -3.8947846e-06 -2313.4554 0 499395 -2313.4554 -2313.4554 -6.5135219e-08 7.6542823e-07 -1.1950255e-06 2.3419165e-07 -2313.4554 0 Loop time of 1.61114 on 1 procs for 993 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.36060439 -2313.45538564 -2313.45538564 Force two-norm initial, final = 17.6265 1.63028e-09 Force max component initial, final = 16.8621 1.29278e-09 Final line search alpha, max atom move = 1 1.29278e-09 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1123 | 1.1123 | 1.1123 | 0.0 | 69.04 Neigh | 0.3114 | 0.3114 | 0.3114 | 0.0 | 19.33 Comm | 0.061568 | 0.061568 | 0.061568 | 0.0 | 3.82 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.05 Other | | 0.1249 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 264 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499395 -2314.6253 -2314.6253 -5623.4913 1335.4511 -1176.3073 -17029.618 -2314.6253 0 499400 -2314.7018 -2314.7018 -4514.2616 -2003.815 -4903.6126 -6635.3572 -2314.7018 0 499500 -2314.7398 -2314.7398 141.70199 -131.38287 161.65662 394.83222 -2314.7398 0 499600 -2314.7402 -2314.7402 81.167683 -25.177829 -206.53954 475.22042 -2314.7402 0 499700 -2314.7403 -2314.7403 9.4446965 13.631173 4.1778328 10.525084 -2314.7403 0 499800 -2314.7403 -2314.7403 -4.107823 0.62704146 -3.767544 -9.1829663 -2314.7403 0 499900 -2314.7403 -2314.7403 0.95173535 0.22075901 0.51194916 2.1224979 -2314.7403 0 500000 -2314.7403 -2314.7403 0.10706039 0.24739661 -0.32511531 0.39889988 -2314.7403 0 500100 -2314.7403 -2314.7403 0.30785933 0.50102943 0.25726548 0.16528309 -2314.7403 0 500200 -2314.7403 -2314.7403 0.033448604 0.063046329 0.038627225 -0.0013277421 -2314.7403 0 500300 -2314.7403 -2314.7403 0.0030309975 -0.0053697476 0.011527337 0.0029354027 -2314.7403 0 500400 -2314.7403 -2314.7403 0.00077250943 0.00049424102 0.00057159154 0.0012516957 -2314.7403 0 500500 -2314.7403 -2314.7403 -1.1679087e-05 -4.3209543e-05 -4.6814504e-05 5.4986787e-05 -2314.7403 0 500561 -2314.7403 -2314.7403 -1.992725e-07 -1.5247237e-07 -2.5538311e-07 -1.8996203e-07 -2314.7403 0 Loop time of 1.78712 on 1 procs for 1166 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.62534127 -2314.74026153 -2314.74026153 Force two-norm initial, final = 19.2495 4.56666e-10 Force max component initial, final = 18.4217 2.76152e-10 Final line search alpha, max atom move = 1 2.76152e-10 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3123 | 1.3123 | 1.3123 | 0.0 | 73.43 Neigh | 0.2394 | 0.2394 | 0.2394 | 0.0 | 13.40 Comm | 0.087676 | 0.087676 | 0.087676 | 0.0 | 4.91 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.05 Other | | 0.1466 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 262 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500561 -2315.9692 -2315.9692 -5746.9751 1247.5448 -1137.6304 -17350.84 -2315.9692 0 500600 -2316.083 -2316.083 2086.3029 -169.74225 1525.9189 4902.7319 -2316.083 0 500700 -2316.0919 -2316.0919 8.0954945 7.8094697 30.02072 -13.543706 -2316.0919 0 500800 -2316.0919 -2316.0919 -55.913684 -109.0713 -46.469503 -12.200246 -2316.0919 0 500900 -2316.092 -2316.092 1.5598652 3.4866855 1.1232592 0.069650932 -2316.092 0 501000 -2316.092 -2316.092 -0.46803299 2.7924442 -0.79931772 -3.3972254 -2316.092 0 501100 -2316.092 -2316.092 0.010040174 -0.015016416 0.0031550452 0.041981893 -2316.092 0 501200 -2316.092 -2316.092 0.00074292455 -0.0012990274 -7.4607292e-05 0.0036024083 -2316.092 0 501300 -2316.092 -2316.092 3.7245815e-06 -5.3824628e-05 5.5750226e-05 9.2481463e-06 -2316.092 0 501400 -2316.092 -2316.092 -9.0345783e-09 -6.6448039e-10 9.2837637e-08 -1.1927689e-07 -2316.092 0 501416 -2316.092 -2316.092 1.7176838e-08 -1.0180356e-07 5.2367887e-08 1.0096618e-07 -2316.092 0 Loop time of 1.37395 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.96920388 -2316.09196212 -2316.09196212 Force two-norm initial, final = 19.6209 1.95751e-10 Force max component initial, final = 18.7608 1.10014e-10 Final line search alpha, max atom move = 1 1.10014e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96676 | 0.96676 | 0.96676 | 0.0 | 70.36 Neigh | 0.24243 | 0.24243 | 0.24243 | 0.0 | 17.65 Comm | 0.055655 | 0.055655 | 0.055655 | 0.0 | 4.05 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.05 Other | | 0.1082 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 265 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501416 -2317.2816 -2317.2816 -5509.9383 1021.2912 -1154.2576 -16396.848 -2317.2816 0 501500 -2317.39 -2317.39 -234.31511 -400.76945 408.08634 -710.26223 -2317.39 0 501600 -2317.3926 -2317.3926 56.384287 145.67001 -4.862167 28.345016 -2317.3926 0 501700 -2317.3927 -2317.3927 -8.0822551 -2.52375 -8.3370723 -13.385943 -2317.3927 0 501800 -2317.3928 -2317.3928 0.8729325 1.537559 3.9043617 -2.8231232 -2317.3928 0 501900 -2317.3928 -2317.3928 -0.36487132 -2.0240039 -1.319703 2.249093 -2317.3928 0 502000 -2317.3928 -2317.3928 -0.10986522 -0.17383358 -0.052783592 -0.10297849 -2317.3928 0 502100 -2317.3928 -2317.3928 0.27054637 0.10489631 0.31007359 0.3966692 -2317.3928 0 502200 -2317.3928 -2317.3928 -0.008968988 -0.020789453 -0.010293849 0.0041763381 -2317.3928 0 502300 -2317.3928 -2317.3928 -2.8445032e-06 3.1943869e-05 8.9993107e-05 -0.00013047049 -2317.3928 0 502400 -2317.3928 -2317.3928 2.0601157e-07 1.8422236e-07 2.8422875e-07 1.4958358e-07 -2317.3928 0 502418 -2317.3928 -2317.3928 3.7547551e-08 -4.1558353e-08 -2.1332035e-07 3.6752135e-07 -2317.3928 0 Loop time of 1.53291 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.28157986 -2317.39276126 -2317.39276126 Force two-norm initial, final = 18.5491 4.90995e-10 Force max component initial, final = 17.7214 3.97239e-10 Final line search alpha, max atom move = 1 3.97239e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1259 | 1.1259 | 1.1259 | 0.0 | 73.45 Neigh | 0.22177 | 0.22177 | 0.22177 | 0.0 | 14.47 Comm | 0.059644 | 0.059644 | 0.059644 | 0.0 | 3.89 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.05 Other | | 0.1246 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 244 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502418 -2318.3908 -2318.3908 -4691.3833 527.74967 -888.3659 -13713.534 -2318.3908 0 502500 -2318.465 -2318.465 -103.77797 165.48228 -287.91865 -188.89753 -2318.465 0 502600 -2318.4667 -2318.4667 -19.83746 -30.983618 1.2719987 -29.800762 -2318.4667 0 502700 -2318.4667 -2318.4667 -4.5010178 -4.3555078 -8.098904 -1.0486417 -2318.4667 0 502800 -2318.4667 -2318.4667 -4.5376513 -19.14643 -11.713724 17.2472 -2318.4667 0 502900 -2318.4667 -2318.4667 -1.2271893 -0.84783238 -1.1767788 -1.6569568 -2318.4667 0 503000 -2318.4667 -2318.4667 -0.0085474635 0.002465729 -0.13724354 0.10913542 -2318.4667 0 503063 -2318.4667 -2318.4667 0.0021538032 -0.027085476 0.0065338027 0.027013083 -2318.4667 0 Loop time of 1.04802 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.39080617 -2318.46670672 -2318.46670672 Force two-norm initial, final = 15.4807 5.38737e-05 Force max component initial, final = 14.8153 2.92482e-05 Final line search alpha, max atom move = 1 2.92482e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7278 | 0.7278 | 0.7278 | 0.0 | 69.45 Neigh | 0.19612 | 0.19612 | 0.19612 | 0.0 | 18.71 Comm | 0.042165 | 0.042165 | 0.042165 | 0.0 | 4.02 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.06 Other | | 0.08124 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 216 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503063 -2319.0821 -2319.0821 -2822.4553 104.34771 -357.4393 -8214.2744 -2319.0821 0 503100 -2319.1071 -2319.1071 271.73323 -237.00699 -234.98274 1287.1894 -2319.1071 0 503200 -2319.1092 -2319.1092 -73.593754 -201.83782 58.030945 -76.974388 -2319.1092 0 503300 -2319.1093 -2319.1093 13.501938 63.049682 -26.051404 3.5075366 -2319.1093 0 503400 -2319.1093 -2319.1093 -0.72238012 -4.5269424 2.6560187 -0.2962167 -2319.1093 0 503500 -2319.1093 -2319.1093 -2.2526451 -0.59670474 -4.5387086 -1.6225218 -2319.1093 0 503600 -2319.1093 -2319.1093 -0.0074342377 -0.012872845 0.030313229 -0.039743097 -2319.1093 0 503700 -2319.1093 -2319.1093 0.005576251 0.03065579 0.011256644 -0.025183681 -2319.1093 0 503800 -2319.1093 -2319.1093 4.4352092e-05 -0.00011931205 -0.00012288284 0.00037525117 -2319.1093 0 503900 -2319.1093 -2319.1093 -2.4725835e-07 -3.8780483e-07 -1.0638126e-07 -2.4758895e-07 -2319.1093 0 503909 -2319.1093 -2319.1093 4.3374084e-07 5.6990337e-07 1.7005408e-07 5.6126507e-07 -2319.1093 0 Loop time of 1.3203 on 1 procs for 846 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.0820656 -2319.10927948 -2319.10927948 Force two-norm initial, final = 9.27103 9.05902e-10 Force max component initial, final = 8.87128 6.15324e-10 Final line search alpha, max atom move = 1 6.15324e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9522 | 0.9522 | 0.9522 | 0.0 | 72.12 Neigh | 0.20995 | 0.20995 | 0.20995 | 0.0 | 15.90 Comm | 0.051937 | 0.051937 | 0.051937 | 0.0 | 3.93 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.06 Other | | 0.1053 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 231 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503909 -2319.1721 -2319.1721 -269.24732 -383.19144 374.88739 -799.43792 -2319.1721 0 504000 -2319.1724 -2319.1724 11.325873 5.1167574 36.162522 -7.3016599 -2319.1724 0 504100 -2319.1724 -2319.1724 3.8313111 6.8596274 0.5461497 4.0881562 -2319.1724 0 504200 -2319.1724 -2319.1724 0.23354963 0.9557257 0.046096741 -0.30117355 -2319.1724 0 504300 -2319.1724 -2319.1724 0.0012347855 0.014450092 -0.050718424 0.039972688 -2319.1724 0 504400 -2319.1724 -2319.1724 -0.013206931 -0.071929388 -0.0099771946 0.042285791 -2319.1724 0 504500 -2319.1724 -2319.1724 -0.007820511 -0.013337977 -0.0066434861 -0.0034800703 -2319.1724 0 504600 -2319.1724 -2319.1724 -0.0034226527 -0.0075041224 -0.0027928538 2.9018134e-05 -2319.1724 0 504639 -2319.1724 -2319.1724 0.00014021012 0.00071852179 0.0011406626 -0.001438554 -2319.1724 0 Loop time of 1.04587 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.17209317 -2319.17235503 -2319.17235503 Force two-norm initial, final = 1.07351 2.28423e-06 Force max component initial, final = 0.863216 1.55333e-06 Final line search alpha, max atom move = 1 1.55333e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81895 | 0.81895 | 0.81895 | 0.0 | 78.30 Neigh | 0.096983 | 0.096983 | 0.096983 | 0.0 | 9.27 Comm | 0.038961 | 0.038961 | 0.038961 | 0.0 | 3.73 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.06 Other | | 0.09022 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504639 -2318.6325 -2318.6325 2373.8253 -1060.3729 1097.6436 7084.2051 -2318.6325 0 504700 -2318.6508 -2318.6508 478.68349 913.84508 -223.6248 745.83018 -2318.6508 0 504800 -2318.6514 -2318.6514 -107.64503 -115.46576 -122.27551 -85.193823 -2318.6514 0 504900 -2318.6514 -2318.6514 -1.0139338 -8.5889018 24.695937 -19.148837 -2318.6514 0 505000 -2318.6514 -2318.6514 1.1190456 1.3190067 1.7077741 0.33035613 -2318.6514 0 505031 -2318.6514 -2318.6514 0.31510908 0.24091697 0.58377431 0.12063597 -2318.6514 0 Loop time of 0.721903 on 1 procs for 392 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.63252507 -2318.65141136 -2318.65141136 Force two-norm initial, final = 8.16326 0.000947823 Force max component initial, final = 7.64924 0.000630398 Final line search alpha, max atom move = 1 0.000630398 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44437 | 0.44437 | 0.44437 | 0.0 | 61.55 Neigh | 0.1958 | 0.1958 | 0.1958 | 0.0 | 27.12 Comm | 0.031384 | 0.031384 | 0.031384 | 0.0 | 4.35 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.05 Other | | 0.04993 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 214 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505031 -2317.6242 -2317.6242 4571.713 -1592.023 1677.8516 13629.311 -2317.6242 0 505100 -2317.689 -2317.689 -73.181008 -70.64986 -1.584372 -147.30879 -2317.689 0 505200 -2317.6901 -2317.6901 9.0156222 59.91306 -17.236712 -15.629481 -2317.6901 0 505300 -2317.6901 -2317.6901 -6.2102953 -7.8544759 -4.1548106 -6.6215993 -2317.6901 0 505400 -2317.6901 -2317.6901 -1.9839036 2.1892454 -3.7787658 -4.3621904 -2317.6901 0 505500 -2317.6901 -2317.6901 -0.34057131 1.638884 -2.7727667 0.11216873 -2317.6901 0 505600 -2317.6901 -2317.6901 0.074544115 0.068981565 0.053472561 0.10117822 -2317.6901 0 505637 -2317.6901 -2317.6901 0.049325401 0.072593856 0.13356206 -0.058179712 -2317.6901 0 Loop time of 0.994806 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.62420376 -2317.69013997 -2317.69013997 Force two-norm initial, final = 15.5782 0.000188634 Force max component initial, final = 14.7186 0.000144267 Final line search alpha, max atom move = 1 0.000144267 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68057 | 0.68057 | 0.68057 | 0.0 | 68.41 Neigh | 0.19588 | 0.19588 | 0.19588 | 0.0 | 19.69 Comm | 0.041045 | 0.041045 | 0.041045 | 0.0 | 4.13 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.05 Other | | 0.07666 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 214 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505637 -2316.3843 -2316.3843 6045.8954 -1681.323 2018.7054 17800.304 -2316.3843 0 505700 -2316.4864 -2316.4864 -1506.9796 -676.39141 -2416.6761 -1427.8714 -2316.4864 0 505800 -2316.4902 -2316.4902 -16.529078 -15.814455 -11.479231 -22.293546 -2316.4902 0 505900 -2316.4902 -2316.4902 6.2144389 -1.2509201 0.69837315 19.195864 -2316.4902 0 506000 -2316.4902 -2316.4902 1.0009703 -1.0935542 6.0841579 -1.9876928 -2316.4902 0 506100 -2316.4902 -2316.4902 1.1189316 0.27856031 2.2835992 0.79463524 -2316.4902 0 506200 -2316.4902 -2316.4902 0.12656485 0.25990485 -0.030595996 0.15038569 -2316.4902 0 506300 -2316.4902 -2316.4902 -0.17342553 -0.28877908 -0.051265384 -0.18023213 -2316.4902 0 506400 -2316.4902 -2316.4902 0.049044009 0.067808468 0.028690004 0.050633556 -2316.4902 0 506500 -2316.4902 -2316.4902 -0.00033515503 -0.0019647675 -0.0027686767 0.0037279791 -2316.4902 0 506600 -2316.4902 -2316.4902 -0.00031788044 -0.00039023559 -0.00035979568 -0.00020361004 -2316.4902 0 506700 -2316.4902 -2316.4902 -6.3203032e-07 -2.0209457e-05 1.6636051e-05 1.6773148e-06 -2316.4902 0 506751 -2316.4902 -2316.4902 -2.2798879e-05 -2.3527976e-05 -1.8523088e-05 -2.6345573e-05 -2316.4902 0 Loop time of 1.66841 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.38426118 -2316.49024825 -2316.49024825 Force two-norm initial, final = 20.2561 4.33056e-08 Force max component initial, final = 19.2285 2.84574e-08 Final line search alpha, max atom move = 1 2.84574e-08 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2511 | 1.2511 | 1.2511 | 0.0 | 74.99 Neigh | 0.21129 | 0.21129 | 0.21129 | 0.0 | 12.66 Comm | 0.064985 | 0.064985 | 0.064985 | 0.0 | 3.90 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.05 Other | | 0.1399 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 231 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506751 -2315.1081 -2315.1081 6358.5382 -2012.234 2001.2838 19086.565 -2315.1081 0 506800 -2315.2232 -2315.2232 -228.66985 -412.59896 160.56113 -433.97173 -2315.2232 0 506900 -2315.2275 -2315.2275 149.01784 151.72243 255.31693 40.014152 -2315.2275 0 507000 -2315.2275 -2315.2275 2.4693969 22.720643 -13.763516 -1.5489358 -2315.2275 0 507100 -2315.2275 -2315.2275 6.9826518 2.803535 10.520823 7.6235969 -2315.2275 0 507200 -2315.2275 -2315.2275 1.5037551 -0.11303786 4.5028195 0.12148376 -2315.2275 0 507300 -2315.2275 -2315.2275 -0.71930758 -0.5627149 -0.62219023 -0.9730176 -2315.2275 0 507400 -2315.2275 -2315.2275 -0.40719047 -0.20989834 -0.4613552 -0.55031788 -2315.2275 0 507500 -2315.2275 -2315.2275 -0.25032142 -0.21363647 -0.34650106 -0.19082673 -2315.2275 0 507600 -2315.2275 -2315.2275 -0.021370879 -0.11184162 0.062101837 -0.014372856 -2315.2275 0 507644 -2315.2275 -2315.2275 -0.0058118001 0.015203581 -0.057069181 0.0244302 -2315.2275 0 Loop time of 1.37246 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.10812719 -2315.22754987 -2315.22754987 Force two-norm initial, final = 21.7198 7.07916e-05 Force max component initial, final = 20.6257 6.16921e-05 Final line search alpha, max atom move = 1 6.16921e-05 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99701 | 0.99701 | 0.99701 | 0.0 | 72.64 Neigh | 0.20785 | 0.20785 | 0.20785 | 0.0 | 15.14 Comm | 0.054551 | 0.054551 | 0.054551 | 0.0 | 3.97 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.06 Other | | 0.1121 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 229 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507644 -2313.9118 -2313.9118 6192.24 -1923.7234 1860.4811 18639.962 -2313.9118 0 507700 -2314.0195 -2314.0195 -375.13293 -775.03792 4.1891686 -354.55003 -2314.0195 0 507800 -2314.0235 -2314.0235 48.460268 72.19333 40.396228 32.791245 -2314.0235 0 507900 -2314.0235 -2314.0235 3.2030427 -4.8794169 -9.7480134 24.236558 -2314.0235 0 508000 -2314.0235 -2314.0235 -7.0711951 -5.0834629 -12.066311 -4.0638119 -2314.0235 0 508100 -2314.0235 -2314.0235 1.298502 3.0199982 0.24385355 0.63165416 -2314.0235 0 508200 -2314.0235 -2314.0235 1.4437107 0.76204572 2.2940633 1.2750232 -2314.0235 0 508300 -2314.0235 -2314.0235 0.72400076 -0.17040465 1.7177039 0.62470301 -2314.0235 0 508400 -2314.0235 -2314.0235 -0.092276981 -0.43887734 0.62435162 -0.46230522 -2314.0235 0 508500 -2314.0235 -2314.0235 -0.17049775 -0.46296786 -0.13961445 0.091089065 -2314.0235 0 508600 -2314.0235 -2314.0235 -0.03659189 0.003912777 -0.016025964 -0.097662482 -2314.0235 0 508633 -2314.0235 -2314.0235 0.084946228 -0.036152423 0.18627957 0.10471154 -2314.0235 0 Loop time of 1.52772 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.91183186 -2314.02351606 -2314.02351606 Force two-norm initial, final = 21.1777 0.000243227 Force max component initial, final = 20.1513 0.000201455 Final line search alpha, max atom move = 1 0.000201455 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1086 | 1.1086 | 1.1086 | 0.0 | 72.56 Neigh | 0.23478 | 0.23478 | 0.23478 | 0.0 | 15.37 Comm | 0.060269 | 0.060269 | 0.060269 | 0.0 | 3.95 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.06 Other | | 0.123 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59679 ave 59679 max 59679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59679 Ave neighs/atom = 514.474 Neighbor list builds = 259 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508633 -2312.8584 -2312.8584 5520.9181 -1828.2567 1629.1579 16761.853 -2312.8584 0 508700 -2312.9469 -2312.9469 -127.54277 -71.522426 -123.15231 -187.95356 -2312.9469 0 508800 -2312.9487 -2312.9487 87.957976 56.641838 121.29394 85.938149 -2312.9487 0 508900 -2312.9488 -2312.9488 40.16827 59.382519 92.7692 -31.646911 -2312.9488 0 509000 -2312.9488 -2312.9488 -0.14729914 0.087809868 -0.34454895 -0.18515834 -2312.9488 0 509100 -2312.9488 -2312.9488 -2.2001691 -1.086887 -4.4038755 -1.109745 -2312.9488 0 509191 -2312.9488 -2312.9488 0.25317866 0.23777215 0.47083158 0.050932241 -2312.9488 0 Loop time of 0.978799 on 1 procs for 558 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.85840851 -2312.94882653 -2312.94882653 Force two-norm initial, final = 19.049 0.000689476 Force max component initial, final = 18.1284 0.000509384 Final line search alpha, max atom move = 1 0.000509384 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6261 | 0.6261 | 0.6261 | 0.0 | 63.97 Neigh | 0.24033 | 0.24033 | 0.24033 | 0.0 | 24.55 Comm | 0.041698 | 0.041698 | 0.041698 | 0.0 | 4.26 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.05 Other | | 0.0701 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 Neighbor list builds = 265 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509191 -2311.9713 -2311.9713 4701.234 -1575.3924 1345.3355 14333.759 -2311.9713 0 509200 -2312.0199 -2312.0199 -2820.4274 4573.8121 -11094.453 -1940.6415 -2312.0199 0 509300 -2312.0369 -2312.0369 9.4029477 -18.234661 50.91895 -4.4754463 -2312.0369 0 509400 -2312.0374 -2312.0374 0.95917866 -4.3569855 4.3753502 2.8591713 -2312.0374 0 509500 -2312.0375 -2312.0375 -1.8896558 0.1141906 -3.5138915 -2.2692664 -2312.0375 0 509600 -2312.0375 -2312.0375 -0.054360571 0.43081921 -0.058981631 -0.53491929 -2312.0375 0 509700 -2312.0375 -2312.0375 -0.069561802 -0.21163285 -0.088605439 0.091552883 -2312.0375 0 509800 -2312.0375 -2312.0375 -0.040415135 0.091657803 0.17847256 -0.39137576 -2312.0375 0 509900 -2312.0375 -2312.0375 -0.27757884 -0.41831189 -0.26738315 -0.14704148 -2312.0375 0 510000 -2312.0375 -2312.0375 0.0018270778 -0.002155069 0.010339732 -0.0027034301 -2312.0375 0 510100 -2312.0375 -2312.0375 -3.2235549e-05 1.9670827e-05 -4.0410011e-05 -7.5967464e-05 -2312.0375 0 510200 -2312.0375 -2312.0375 1.3502236e-07 -1.925701e-07 2.3548834e-07 3.6214884e-07 -2312.0375 0 510252 -2312.0375 -2312.0375 -2.8239305e-08 -2.513119e-08 -4.3958994e-08 -1.5627732e-08 -2312.0375 0 Loop time of 1.54607 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.97126463 -2312.03745245 -2312.03745245 Force two-norm initial, final = 16.2786 8.45887e-11 Force max component initial, final = 15.5082 4.75747e-11 Final line search alpha, max atom move = 1 4.75747e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1864 | 1.1864 | 1.1864 | 0.0 | 76.73 Neigh | 0.16889 | 0.16889 | 0.16889 | 0.0 | 10.92 Comm | 0.058533 | 0.058533 | 0.058533 | 0.0 | 3.79 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.06 Other | | 0.1311 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 185 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510252 -2311.2616 -2311.2616 3772.6682 -1297.2622 1071.415 11543.852 -2311.2616 0 510300 -2311.3025 -2311.3025 953.71812 1072.972 970.77214 817.41025 -2311.3025 0 510400 -2311.3049 -2311.3049 2.1641646 -22.477945 35.356462 -6.3860234 -2311.3049 0 510500 -2311.3049 -2311.3049 8.6715222 13.415 5.1066804 7.4928862 -2311.3049 0 510600 -2311.3049 -2311.3049 -2.6821561 -5.294333 -3.0470095 0.29487419 -2311.3049 0 510700 -2311.3049 -2311.3049 -0.15577993 0.47979971 -0.61809572 -0.32904379 -2311.3049 0 510800 -2311.3049 -2311.3049 -0.22563375 0.098687099 -0.13822708 -0.63736127 -2311.3049 0 510900 -2311.3049 -2311.3049 0.022630481 0.041577293 0.0057286413 0.02058551 -2311.3049 0 510950 -2311.3049 -2311.3049 -0.015191689 0.08046305 -0.08927749 -0.036760628 -2311.3049 0 Loop time of 1.05751 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.26159373 -2311.30493034 -2311.30493034 Force two-norm initial, final = 13.1094 0.000160769 Force max component initial, final = 12.4938 9.66481e-05 Final line search alpha, max atom move = 1 9.66481e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78043 | 0.78043 | 0.78043 | 0.0 | 73.80 Neigh | 0.14835 | 0.14835 | 0.14835 | 0.0 | 14.03 Comm | 0.041211 | 0.041211 | 0.041211 | 0.0 | 3.90 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.06 Other | | 0.08678 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 163 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510950 -2310.7308 -2310.7308 2871.3372 -1013.5521 807.94826 8819.6155 -2310.7308 0 511000 -2310.7547 -2310.7547 -755.39904 -681.25527 -1100.5349 -484.40689 -2310.7547 0 511100 -2310.7556 -2310.7556 -67.288281 -43.812053 -288.23856 130.18576 -2310.7556 0 511200 -2310.7556 -2310.7556 -1.4451901 -0.007517642 -2.3364339 -1.9916187 -2310.7556 0 511300 -2310.7556 -2310.7556 -3.5444315 1.1348334 -9.3104289 -2.457699 -2310.7556 0 511400 -2310.7556 -2310.7556 0.36138619 0.081399566 1.9772091 -0.97445014 -2310.7556 0 511500 -2310.7556 -2310.7556 0.28207714 0.48750661 0.70634851 -0.3476237 -2310.7556 0 511576 -2310.7556 -2310.7556 -0.025752179 0.14200877 -0.07015866 -0.14910665 -2310.7556 0 Loop time of 0.978646 on 1 procs for 626 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.73076449 -2310.75562365 -2310.75562365 Force two-norm initial, final = 10.0019 0.000273824 Force max component initial, final = 9.54801 0.00016142 Final line search alpha, max atom move = 1 0.00016142 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7013 | 0.7013 | 0.7013 | 0.0 | 71.66 Neigh | 0.1598 | 0.1598 | 0.1598 | 0.0 | 16.33 Comm | 0.038712 | 0.038712 | 0.038712 | 0.0 | 3.96 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.06 Other | | 0.07813 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 176 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511576 -2310.3793 -2310.3793 1851.085 -759.74583 536.50295 5776.4979 -2310.3793 0 511600 -2310.3892 -2310.3892 452.53807 803.68257 784.08992 -230.15829 -2310.3892 0 511700 -2310.3903 -2310.3903 -45.448249 29.268754 -115.0565 -50.557005 -2310.3903 0 511800 -2310.3903 -2310.3903 -35.833713 -23.527551 -15.118512 -68.855078 -2310.3903 0 511900 -2310.3903 -2310.3903 -5.7522818 -9.9661392 -0.54690793 -6.7437982 -2310.3903 0 512000 -2310.3903 -2310.3903 0.065055848 -0.018565229 0.26667149 -0.052938713 -2310.3903 0 512100 -2310.3903 -2310.3903 -0.0040170152 -0.0052398307 -0.0035441843 -0.0032670307 -2310.3903 0 512200 -2310.3903 -2310.3903 -0.00092771451 -0.00067907898 -0.0019059775 -0.00019808705 -2310.3903 0 512300 -2310.3903 -2310.3903 -2.5328483e-06 -1.0675479e-05 6.8434711e-06 -3.766537e-06 -2310.3903 0 512400 -2310.3903 -2310.3903 -2.9027042e-07 -4.3448215e-07 -3.5193313e-07 -8.4395977e-08 -2310.3903 0 512458 -2310.3903 -2310.3903 1.4081439e-07 8.6714886e-08 1.2609258e-07 2.096357e-07 -2310.3903 0 Loop time of 1.29937 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.37933225 -2310.39032973 -2310.39032973 Force two-norm initial, final = 6.56754 2.85912e-10 Force max component initial, final = 6.25489 2.26996e-10 Final line search alpha, max atom move = 1 2.26996e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98583 | 0.98583 | 0.98583 | 0.0 | 75.87 Neigh | 0.15115 | 0.15115 | 0.15115 | 0.0 | 11.63 Comm | 0.050252 | 0.050252 | 0.050252 | 0.0 | 3.87 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.06 Other | | 0.1112 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 164 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512458 -2310.2043 -2310.2043 956.09761 -269.26245 258.94768 2878.6076 -2310.2043 0 512500 -2310.2069 -2310.2069 238.00586 385.19301 168.13182 160.69275 -2310.2069 0 512600 -2310.2071 -2310.2071 -12.980904 -20.801677 -12.494733 -5.6463007 -2310.2071 0 512700 -2310.2071 -2310.2071 1.7863629 2.7529137 3.8462049 -1.24003 -2310.2071 0 512800 -2310.2071 -2310.2071 0.19407793 -0.18289404 0.57932858 0.18579926 -2310.2071 0 512807 -2310.2071 -2310.2071 -0.3523473 -0.60254753 -0.042002023 -0.41249235 -2310.2071 0 Loop time of 0.558162 on 1 procs for 349 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.20432733 -2310.20711836 -2310.20711836 Force two-norm initial, final = 3.25975 0.0010217 Force max component initial, final = 3.11745 0.000652592 Final line search alpha, max atom move = 1 0.000652592 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38895 | 0.38895 | 0.38895 | 0.0 | 69.68 Neigh | 0.10201 | 0.10201 | 0.10201 | 0.0 | 18.28 Comm | 0.022924 | 0.022924 | 0.022924 | 0.0 | 4.11 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.05 Other | | 0.04388 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512807 -2310.205 -2310.205 -2.8585796 -28.387296 25.980586 -6.1690289 -2310.205 0 512900 -2310.205 -2310.205 -0.030008714 -0.049555231 -0.11039251 0.069921601 -2310.205 0 513000 -2310.205 -2310.205 -0.0059382609 0.017963166 -0.025838663 -0.0099392861 -2310.205 0 513100 -2310.205 -2310.205 -0.0030640701 0.0050707891 0.0021722378 -0.016435237 -2310.205 0 513108 -2310.205 -2310.205 -0.0030901127 0.0066818876 -0.0026709168 -0.013281309 -2310.205 0 Loop time of 0.385213 on 1 procs for 301 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.20501732 -2310.20501795 -2310.20501795 Force two-norm initial, final = 0.0447757 1.719e-05 Force max component initial, final = 0.0307449 1.43843e-05 Final line search alpha, max atom move = 1 1.43843e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33011 | 0.33011 | 0.33011 | 0.0 | 85.70 Neigh | 0.0036252 | 0.0036252 | 0.0036252 | 0.0 | 0.94 Comm | 0.013808 | 0.013808 | 0.013808 | 0.0 | 3.58 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.07 Other | | 0.03734 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59511 ave 59511 max 59511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59511 Ave neighs/atom = 513.026 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 : 513108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513108 -2310.3817 -2310.3817 -834.04732 399.48154 -235.75588 -2665.8676 -2310.3817 0 513200 -2310.3842 -2310.3842 21.482034 48.988346 5.9962855 9.4614697 -2310.3842 0 513300 -2310.3842 -2310.3842 -1.0490049 -1.4099345 -0.7850071 -0.9520732 -2310.3842 0 513400 -2310.3842 -2310.3842 0.46837819 -3.9213033 0.048812492 5.2776254 -2310.3842 0 513500 -2310.3842 -2310.3842 1.1310298 2.3725087 0.35409689 0.66648382 -2310.3842 0 513600 -2310.3842 -2310.3842 0.0011997868 -0.023994655 0.016801367 0.010792648 -2310.3842 0 513634 -2310.3842 -2310.3842 -0.054473032 -0.11586288 -0.149144 0.10158779 -2310.3842 0 Loop time of 0.796416 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.38168647 -2310.38419284 -2310.38419284 Force two-norm initial, final = 3.03897 0.000242033 Force max component initial, final = 2.88727 0.000161521 Final line search alpha, max atom move = 1 0.000161521 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57444 | 0.57444 | 0.57444 | 0.0 | 72.13 Neigh | 0.12409 | 0.12409 | 0.12409 | 0.0 | 15.58 Comm | 0.032056 | 0.032056 | 0.032056 | 0.0 | 4.03 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.06 Other | | 0.0653 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513634 -2310.735 -2310.735 -1762.8613 655.38918 -529.97369 -5413.9995 -2310.735 0 513700 -2310.745 -2310.745 25.597316 19.167118 32.007885 25.616946 -2310.745 0 513800 -2310.7453 -2310.7453 -6.44933 -2.3690759 -5.8083847 -11.170529 -2310.7453 0 513900 -2310.7453 -2310.7453 -11.964386 -11.917531 -14.069465 -9.9061625 -2310.7453 0 514000 -2310.7453 -2310.7453 2.7201199 4.7517278 2.6043709 0.80426098 -2310.7453 0 514100 -2310.7453 -2310.7453 0.0071189927 0.004255931 0.0073402904 0.0097607567 -2310.7453 0 514200 -2310.7453 -2310.7453 -0.00050251873 -0.0007542405 -5.3855228e-05 -0.00069946046 -2310.7453 0 514300 -2310.7453 -2310.7453 3.8027293e-05 2.7744978e-05 4.1919222e-05 4.4417678e-05 -2310.7453 0 514400 -2310.7453 -2310.7453 1.1090545e-07 -1.4637388e-07 -5.8366524e-07 1.0627555e-06 -2310.7453 0 514434 -2310.7453 -2310.7453 1.8333943e-07 5.3559221e-07 4.2879042e-07 -4.1436436e-07 -2310.7453 0 Loop time of 1.15399 on 1 procs for 800 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.73499542 -2310.74527756 -2310.74527756 Force two-norm initial, final = 6.14763 8.9953e-10 Force max component initial, final = 5.86324 5.79943e-10 Final line search alpha, max atom move = 1 5.79943e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87581 | 0.87581 | 0.87581 | 0.0 | 75.89 Neigh | 0.13368 | 0.13368 | 0.13368 | 0.0 | 11.58 Comm | 0.044707 | 0.044707 | 0.044707 | 0.0 | 3.87 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.06 Other | | 0.09895 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 148 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514434 -2311.2664 -2311.2664 -2561.6579 915.4881 -704.71774 -7895.744 -2311.2664 0 514500 -2311.2884 -2311.2884 492.13534 -10.438244 997.49255 489.3517 -2311.2884 0 514600 -2311.2892 -2311.2892 -64.302957 -145.23318 -55.384823 7.7091342 -2311.2892 0 514700 -2311.2892 -2311.2892 8.4051049 17.677214 -13.116231 20.654331 -2311.2892 0 514800 -2311.2892 -2311.2892 -0.39841645 -1.0446589 -0.40112795 0.25053756 -2311.2892 0 514900 -2311.2892 -2311.2892 1.1970635 0.33890285 2.3451476 0.90714011 -2311.2892 0 514994 -2311.2892 -2311.2892 0.04663416 0.15928337 0.011968313 -0.031349205 -2311.2892 0 Loop time of 0.936979 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.26636741 -2311.2892365 -2311.2892365 Force two-norm initial, final = 8.96314 0.000229355 Force max component initial, final = 8.54971 0.000172435 Final line search alpha, max atom move = 1 0.000172435 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6148 | 0.6148 | 0.6148 | 0.0 | 65.61 Neigh | 0.21189 | 0.21189 | 0.21189 | 0.0 | 22.61 Comm | 0.039595 | 0.039595 | 0.039595 | 0.0 | 4.23 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.05 Other | | 0.07012 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 234 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514994 -2311.9767 -2311.9767 -3379.4044 1127.9687 -940.72713 -10325.455 -2311.9767 0 515000 -2312.0037 -2312.0037 -126.10035 703.41272 -1292.0761 210.3623 -2312.0037 0 515100 -2312.0159 -2312.0159 356.45902 445.48448 75.220128 548.67244 -2312.0159 0 515200 -2312.0164 -2312.0164 -35.988959 9.1269242 -27.232746 -89.861055 -2312.0164 0 515300 -2312.0164 -2312.0164 2.8130142 2.8445747 8.5672473 -2.9727795 -2312.0164 0 515400 -2312.0164 -2312.0164 -14.151366 -19.324521 -19.783089 -3.3464861 -2312.0164 0 515500 -2312.0164 -2312.0164 -7.7410226 -3.2726428 -7.5687238 -12.381701 -2312.0164 0 515600 -2312.0164 -2312.0164 1.1852212 1.7275457 1.559582 0.2685358 -2312.0164 0 515700 -2312.0164 -2312.0164 0.004186187 0.0042687493 0.0041840252 0.0041057865 -2312.0164 0 515800 -2312.0164 -2312.0164 -2.4296438e-07 1.4564167e-07 3.1088508e-06 -3.9833856e-06 -2312.0164 0 515850 -2312.0164 -2312.0164 2.042922e-08 3.0583236e-08 9.1390175e-09 2.1565406e-08 -2312.0164 0 Loop time of 1.35365 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.97673951 -2312.01643409 -2312.01643409 Force two-norm initial, final = 11.7171 7.94513e-11 Force max component initial, final = 11.1783 3.30992e-11 Final line search alpha, max atom move = 1 3.30992e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94035 | 0.94035 | 0.94035 | 0.0 | 69.47 Neigh | 0.25012 | 0.25012 | 0.25012 | 0.0 | 18.48 Comm | 0.055565 | 0.055565 | 0.055565 | 0.0 | 4.10 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.05 Other | | 0.1067 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 278 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515850 -2312.8635 -2312.8635 -4091.1876 1407.2992 -1140.996 -12539.866 -2312.8635 0 515900 -2312.9193 -2312.9193 -163.55434 1152.1087 -956.62232 -686.1494 -2312.9193 0 516000 -2312.9232 -2312.9232 355.264 307.52627 461.60388 296.66185 -2312.9232 0 516100 -2312.9234 -2312.9234 -2.5115448 -1.3180146 -4.8104157 -1.4062041 -2312.9234 0 516200 -2312.9234 -2312.9234 -73.348474 -125.28289 -60.682739 -34.079791 -2312.9234 0 516300 -2312.9234 -2312.9234 0.82570927 1.0660659 0.85628227 0.55477968 -2312.9234 0 516400 -2312.9234 -2312.9234 -0.97510703 -0.58158777 -0.58913081 -1.7546025 -2312.9234 0 516500 -2312.9234 -2312.9234 -0.081660004 -0.033034579 -0.11163659 -0.10030884 -2312.9234 0 516600 -2312.9234 -2312.9234 0.067330577 -0.12963103 0.074079956 0.2575428 -2312.9234 0 516700 -2312.9234 -2312.9234 0.0015362156 0.013587496 -0.010597865 0.0016190155 -2312.9234 0 516800 -2312.9234 -2312.9234 0.00086787778 0.00093088697 0.00096556532 0.00070718106 -2312.9234 0 516900 -2312.9234 -2312.9234 5.0316343e-06 6.7897821e-06 6.1327993e-06 2.1723215e-06 -2312.9234 0 517000 -2312.9234 -2312.9234 1.3440033e-07 3.3048431e-07 1.521047e-07 -7.9388037e-08 -2312.9234 0 517042 -2312.9234 -2312.9234 -1.5071628e-07 -7.7769075e-08 -1.8154546e-07 -1.9283432e-07 -2312.9234 0 Loop time of 1.9936 on 1 procs for 1192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.8635256 -2312.9233828 -2312.9233828 Force two-norm initial, final = 14.2376 3.06003e-10 Force max component initial, final = 13.5719 2.08708e-10 Final line search alpha, max atom move = 1 2.08708e-10 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5593 | 1.5593 | 1.5593 | 0.0 | 78.22 Neigh | 0.21747 | 0.21747 | 0.21747 | 0.0 | 10.91 Comm | 0.067988 | 0.067988 | 0.067988 | 0.0 | 3.41 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.05 Other | | 0.1476 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 242 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517042 -2313.9132 -2313.9132 -4704.6217 1555.7414 -1310.4679 -14359.138 -2313.9132 0 517100 -2313.991 -2313.991 -664.456 -738.96039 -1075.1983 -179.20929 -2313.991 0 517200 -2313.9939 -2313.9939 -101.53783 -54.337392 -31.989895 -218.2862 -2313.9939 0 517300 -2313.9939 -2313.9939 2.9191476 3.1691442 3.036174 2.5521244 -2313.9939 0 517400 -2313.9939 -2313.9939 1.2991801 -2.0379713 6.1383344 -0.20282277 -2313.9939 0 517500 -2313.9939 -2313.9939 -2.1956182 -2.1946875 -5.0221528 0.62998574 -2313.9939 0 517600 -2313.9939 -2313.9939 -0.06465086 -0.072360324 -0.054861053 -0.066731203 -2313.9939 0 517700 -2313.9939 -2313.9939 0.0021939465 0.0098068584 -0.0015426805 -0.0016823385 -2313.9939 0 517800 -2313.9939 -2313.9939 0.017734597 0.007324838 0.01645414 0.029424815 -2313.9939 0 517900 -2313.9939 -2313.9939 -0.00080272562 -0.00080802505 -0.00089384458 -0.00070630721 -2313.9939 0 517979 -2313.9939 -2313.9939 -1.893394e-06 -2.9421998e-05 -1.5495344e-05 3.923716e-05 -2313.9939 0 Loop time of 1.41308 on 1 procs for 937 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.91317232 -2313.99392743 -2313.99392743 Force two-norm initial, final = 16.3079 5.70819e-08 Force max component initial, final = 15.5358 4.24537e-08 Final line search alpha, max atom move = 1 4.24537e-08 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.041 | 1.041 | 1.041 | 0.0 | 73.67 Neigh | 0.19643 | 0.19643 | 0.19643 | 0.0 | 13.90 Comm | 0.057074 | 0.057074 | 0.057074 | 0.0 | 4.04 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.05 Other | | 0.1176 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 218 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517979 -2315.0954 -2315.0954 -5218.444 1630.7349 -1430.5426 -15855.524 -2315.0954 0 518000 -2315.1833 -2315.1833 -100.51223 36.350321 -1086.1829 748.29592 -2315.1833 0 518100 -2315.1938 -2315.1938 115.68463 -71.81105 484.59552 -65.730579 -2315.1938 0 518200 -2315.1944 -2315.1944 5.2000927 10.768647 -7.5266408 12.358272 -2315.1944 0 518300 -2315.1944 -2315.1944 -2.5060434 -0.86642085 -1.3716653 -5.2800439 -2315.1944 0 518400 -2315.1944 -2315.1944 -49.600038 -84.531874 -58.44792 -5.8203191 -2315.1944 0 518500 -2315.1944 -2315.1944 -0.21125679 -0.22022229 0.24942158 -0.66296967 -2315.1944 0 518600 -2315.1944 -2315.1944 0.044661509 -0.10955155 0.12554544 0.11799063 -2315.1944 0 518700 -2315.1944 -2315.1944 0.013997205 -0.12768691 0.14223964 0.027438884 -2315.1944 0 518726 -2315.1944 -2315.1944 0.037690793 0.18931236 0.051780794 -0.12802078 -2315.1944 0 Loop time of 1.20436 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.09536028 -2315.1943778 -2315.1943778 Force two-norm initial, final = 17.9903 0.000256002 Force max component initial, final = 17.1484 0.000204645 Final line search alpha, max atom move = 1 0.000204645 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82003 | 0.82003 | 0.82003 | 0.0 | 68.09 Neigh | 0.23919 | 0.23919 | 0.23919 | 0.0 | 19.86 Comm | 0.049659 | 0.049659 | 0.049659 | 0.0 | 4.12 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.05 Other | | 0.09468 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 241 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518726 -2316.3495 -2316.3495 -5477.6277 1570.9505 -1697.7402 -16306.094 -2316.3495 0 518800 -2316.4535 -2316.4535 -722.34228 -807.52259 -667.63841 -691.86583 -2316.4535 0 518900 -2316.4565 -2316.4565 -8.5079931 2.7450215 -9.0823723 -19.186628 -2316.4565 0 519000 -2316.4565 -2316.4565 4.5013279 8.501382 0.93987656 4.0627252 -2316.4565 0 519100 -2316.4565 -2316.4565 0.81414719 3.4609881 2.6740223 -3.6925689 -2316.4565 0 519200 -2316.4565 -2316.4565 0.050536109 -0.26935125 0.18428369 0.23667588 -2316.4565 0 519300 -2316.4565 -2316.4565 -0.01196022 0.047764591 -0.020120339 -0.063524912 -2316.4565 0 519400 -2316.4565 -2316.4565 -0.05487512 -0.12873764 0.011774771 -0.047662486 -2316.4565 0 519500 -2316.4565 -2316.4565 -0.045704508 -0.051209824 -0.011567649 -0.074336051 -2316.4565 0 519600 -2316.4565 -2316.4565 -0.0010664177 -0.0009471503 -0.0018155867 -0.00043651622 -2316.4565 0 519700 -2316.4565 -2316.4565 -2.6906824e-05 -0.0002589994 4.633607e-05 0.00013194285 -2316.4565 0 519800 -2316.4565 -2316.4565 -3.265834e-06 -7.1184218e-06 1.9372903e-07 -2.8728093e-06 -2316.4565 0 519844 -2316.4565 -2316.4565 -4.5117677e-07 3.2048139e-07 -3.2437073e-07 -1.349641e-06 -2316.4565 0 Loop time of 1.63255 on 1 procs for 1118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.34953014 -2316.45648314 -2316.45648314 Force two-norm initial, final = 18.5229 1.57582e-09 Force max component initial, final = 17.6285 1.45918e-09 Final line search alpha, max atom move = 1 1.45918e-09 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2176 | 1.2176 | 1.2176 | 0.0 | 74.58 Neigh | 0.20821 | 0.20821 | 0.20821 | 0.0 | 12.75 Comm | 0.064923 | 0.064923 | 0.064923 | 0.0 | 3.98 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.06 Other | | 0.1406 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 232 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519844 -2317.5651 -2317.5651 -5196.6339 1480.5499 -1763.3326 -15307.119 -2317.5651 0 519900 -2317.6573 -2317.6573 -67.371693 -104.07263 -58.152841 -39.889606 -2317.6573 0 520000 -2317.6608 -2317.6608 -12.76427 77.176157 -94.413847 -21.05512 -2317.6608 0 520100 -2317.6609 -2317.6609 -9.6637636 -47.901942 33.052434 -14.141783 -2317.6609 0 520200 -2317.6609 -2317.6609 -1.0644349 0.42083668 -0.03502029 -3.5791211 -2317.6609 0 520300 -2317.6609 -2317.6609 0.5633637 0.97127741 0.72712796 -0.0083142524 -2317.6609 0 520400 -2317.6609 -2317.6609 0.42806557 0.57062597 0.46816165 0.24540909 -2317.6609 0 520500 -2317.6609 -2317.6609 -0.0034846989 -0.023645931 -0.060817608 0.074009442 -2317.6609 0 520600 -2317.6609 -2317.6609 0.011272615 0.0081716711 0.016731577 0.0089145981 -2317.6609 0 520700 -2317.6609 -2317.6609 0.00053157023 0.00035473605 0.0006489558 0.00059101885 -2317.6609 0 520778 -2317.6609 -2317.6609 7.2651517e-06 7.6250657e-06 4.7790034e-06 9.391386e-06 -2317.6609 0 Loop time of 1.41834 on 1 procs for 934 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.56505338 -2317.66088539 -2317.66088539 Force two-norm initial, final = 17.4206 2.68058e-08 Force max component initial, final = 16.5417 1.01495e-08 Final line search alpha, max atom move = 1 1.01495e-08 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0142 | 1.0142 | 1.0142 | 0.0 | 71.50 Neigh | 0.22749 | 0.22749 | 0.22749 | 0.0 | 16.04 Comm | 0.058036 | 0.058036 | 0.058036 | 0.0 | 4.09 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.06 Other | | 0.1177 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 254 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520778 -2318.5702 -2318.5702 -4223.8226 1262.9162 -1507.8063 -12426.578 -2318.5702 0 520800 -2318.625 -2318.625 389.66455 793.75061 408.07232 -32.829281 -2318.625 0 520900 -2318.6325 -2318.6325 91.342634 139.28455 107.7527 26.990651 -2318.6325 0 521000 -2318.6326 -2318.6326 -37.605391 -58.87946 -27.287417 -26.649297 -2318.6326 0 521100 -2318.6327 -2318.6327 -5.7793178 -4.5088284 14.784678 -27.613803 -2318.6327 0 521200 -2318.6327 -2318.6327 -0.080020078 1.1012032 -1.1606971 -0.18056631 -2318.6327 0 521300 -2318.6327 -2318.6327 -0.26996172 -0.26501359 -0.61899767 0.074126082 -2318.6327 0 521400 -2318.6327 -2318.6327 -0.30268009 -0.720102 -0.55583664 0.36789838 -2318.6327 0 521500 -2318.6327 -2318.6327 0.029510239 0.066364577 0.062091248 -0.039925108 -2318.6327 0 521600 -2318.6327 -2318.6327 -9.7483909e-05 -0.00013842024 0.00010648564 -0.00026051713 -2318.6327 0 521700 -2318.6327 -2318.6327 8.0661791e-07 -1.3245407e-05 1.0806548e-05 4.8587132e-06 -2318.6327 0 521800 -2318.6327 -2318.6327 2.6529442e-08 -2.3192787e-07 -4.0006893e-08 3.5152309e-07 -2318.6327 0 521889 -2318.6327 -2318.6327 -6.0902179e-08 -9.5906007e-08 -7.6514852e-08 -1.0285677e-08 -2318.6327 0 Loop time of 1.60944 on 1 procs for 1111 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.57019088 -2318.63265796 -2318.63265796 Force two-norm initial, final = 14.1578 1.35467e-10 Force max component initial, final = 13.4238 1.03557e-10 Final line search alpha, max atom move = 1 1.03557e-10 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2123 | 1.2123 | 1.2123 | 0.0 | 75.32 Neigh | 0.19513 | 0.19513 | 0.19513 | 0.0 | 12.12 Comm | 0.062799 | 0.062799 | 0.062799 | 0.0 | 3.90 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.06 Other | | 0.1381 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 218 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521889 -2319.1505 -2319.1505 -2315.6507 976.49006 -1033.2541 -6890.1882 -2319.1505 0 521900 -2319.1662 -2319.1662 492.79127 1576.8412 49.707636 -148.17502 -2319.1662 0 522000 -2319.1695 -2319.1695 -97.875268 -11.458201 -373.43099 91.263384 -2319.1695 0 522100 -2319.1698 -2319.1698 -0.2879464 -16.164022 -2.0628488 17.363031 -2319.1698 0 522200 -2319.1698 -2319.1698 -7.026222 -9.433598 -6.891923 -4.7531449 -2319.1698 0 522300 -2319.1698 -2319.1698 -0.084717205 -0.94335159 -1.3310181 2.0202181 -2319.1698 0 522400 -2319.1698 -2319.1698 0.0055052745 0.012207208 0.053179989 -0.048871374 -2319.1698 0 522418 -2319.1698 -2319.1698 0.00025166369 0.0022148535 -0.000516753 -0.00094310945 -2319.1698 0 Loop time of 0.840687 on 1 procs for 529 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.1504895 -2319.16978299 -2319.16978299 Force two-norm initial, final = 7.92365 5.19978e-06 Force max component initial, final = 7.44088 2.39127e-06 Final line search alpha, max atom move = 1 2.39127e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57789 | 0.57789 | 0.57789 | 0.0 | 68.74 Neigh | 0.16134 | 0.16134 | 0.16134 | 0.0 | 19.19 Comm | 0.034893 | 0.034893 | 0.034893 | 0.0 | 4.15 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.06 Other | | 0.06597 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 180 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522418 -2319.1251 -2319.1251 209.03519 466.9374 -383.78387 543.95203 -2319.1251 0 522500 -2319.1253 -2319.1253 14.188749 -5.0056227 14.975076 32.596794 -2319.1253 0 522600 -2319.1253 -2319.1253 -0.069741604 -1.0673994 -0.66224669 1.5204213 -2319.1253 0 522700 -2319.1253 -2319.1253 -0.020734536 0.011864724 0.017777536 -0.091845866 -2319.1253 0 522732 -2319.1253 -2319.1253 -0.013805113 0.0046155692 -0.041563849 -0.0044670587 -2319.1253 0 Loop time of 0.473772 on 1 procs for 314 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.12513913 -2319.1252569 -2319.1252569 Force two-norm initial, final = 0.895186 8.30251e-05 Force max component initial, final = 0.587336 4.48802e-05 Final line search alpha, max atom move = 1 4.48802e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36502 | 0.36502 | 0.36502 | 0.0 | 77.04 Neigh | 0.051835 | 0.051835 | 0.051835 | 0.0 | 10.94 Comm | 0.017508 | 0.017508 | 0.017508 | 0.0 | 3.70 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.05 Other | | 0.0391 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 522732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522732 -2318.471 -2318.471 3004.4606 -23.324219 386.49692 8650.209 -2318.471 0 522800 -2318.4974 -2318.4974 -143.0905 -465.48196 -84.166655 120.37711 -2318.4974 0 522900 -2318.4981 -2318.4981 -93.168628 9.8634751 -133.49362 -155.87574 -2318.4981 0 523000 -2318.4981 -2318.4981 1.5441324 2.6712578 1.9310114 0.030128034 -2318.4981 0 523100 -2318.4981 -2318.4981 -0.08957741 12.006484 -3.9192367 -8.3559795 -2318.4981 0 523197 -2318.4981 -2318.4981 0.22250378 0.46000043 0.21605721 -0.0085463116 -2318.4981 0 Loop time of 0.829441 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.47097865 -2318.49814871 -2318.49814871 Force two-norm initial, final = 9.76274 0.000712767 Force max component initial, final = 9.34025 0.000496822 Final line search alpha, max atom move = 1 0.000496822 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50579 | 0.50579 | 0.50579 | 0.0 | 60.98 Neigh | 0.22781 | 0.22781 | 0.22781 | 0.0 | 27.47 Comm | 0.036855 | 0.036855 | 0.036855 | 0.0 | 4.44 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.05 Other | | 0.05853 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 254 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523197 -2317.3525 -2317.3525 5147.7587 -779.6346 1001.9439 15220.967 -2317.3525 0 523200 -2317.3637 -2317.3637 6498.8011 3210.3289 1466.7931 14819.281 -2317.3637 0 523300 -2317.4331 -2317.4331 19.072182 7.8118954 87.006656 -37.602005 -2317.4331 0 523400 -2317.4335 -2317.4335 9.9070594 29.19211 1.6121194 -1.0830511 -2317.4335 0 523500 -2317.4335 -2317.4335 7.7389335 7.2904814 9.4426452 6.4836738 -2317.4335 0 523600 -2317.4335 -2317.4335 0.49832052 4.9277761 1.56932 -5.0021345 -2317.4335 0 523700 -2317.4335 -2317.4335 -0.92382278 -0.67374031 -1.2482631 -0.84946489 -2317.4335 0 523800 -2317.4335 -2317.4335 0.047904472 0.020888488 0.14787414 -0.025049215 -2317.4335 0 523883 -2317.4335 -2317.4335 -7.8111339e-05 -7.2782529e-05 -0.00016750262 5.9511313e-06 -2317.4335 0 Loop time of 1.09604 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 = -2317.35247999 -2317.43349425 -2317.43349425 Force two-norm initial, final = 17.2232 3.93962e-07 Force max component initial, final = 16.4382 1.80947e-07 Final line search alpha, max atom move = 1 1.80947e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74748 | 0.74748 | 0.74748 | 0.0 | 68.20 Neigh | 0.21486 | 0.21486 | 0.21486 | 0.0 | 19.60 Comm | 0.046237 | 0.046237 | 0.046237 | 0.0 | 4.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.05 Other | | 0.08674 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 239 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523883 -2316.0113 -2316.0113 6493.1085 -1185.624 1330.7816 19334.168 -2316.0113 0 523900 -2316.1207 -2316.1207 -1254.4588 -1074.4934 -1635.3559 -1053.5271 -2316.1207 0 524000 -2316.1355 -2316.1355 92.208278 188.52494 -29.573747 117.67364 -2316.1355 0 524100 -2316.1359 -2316.1359 -51.870224 -28.240749 4.1760592 -131.54598 -2316.1359 0 524200 -2316.1359 -2316.1359 -9.6203273 9.6523884 -21.67009 -16.84328 -2316.1359 0 524300 -2316.1359 -2316.1359 0.78659893 2.5741457 -0.9440989 0.72974999 -2316.1359 0 524400 -2316.1359 -2316.1359 -1.2888382 0.12402566 -2.403436 -1.5871042 -2316.1359 0 524480 -2316.1359 -2316.1359 0.10437044 0.10981735 0.018709577 0.18458439 -2316.1359 0 Loop time of 0.972149 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 = -2316.01132361 -2316.13589025 -2316.13589025 Force two-norm initial, final = 21.8749 0.00027801 Force max component initial, final = 20.8871 0.000199396 Final line search alpha, max atom move = 1 0.000199396 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64972 | 0.64972 | 0.64972 | 0.0 | 66.83 Neigh | 0.2046 | 0.2046 | 0.2046 | 0.0 | 21.05 Comm | 0.041711 | 0.041711 | 0.041711 | 0.0 | 4.29 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.05 Other | | 0.0755 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 227 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524480 -2314.643 -2314.643 6906.9214 -1504.4622 1490.4995 20734.727 -2314.643 0 524500 -2314.7656 -2314.7656 -2585.0069 279.12965 -4759.1849 -3274.9654 -2314.7656 0 524600 -2314.7815 -2314.7815 35.901283 -65.37916 -137.95866 311.04167 -2314.7815 0 524700 -2314.782 -2314.782 -4.1431438 25.483169 -50.255503 12.342903 -2314.782 0 524800 -2314.7821 -2314.7821 -0.44206038 -2.8366336 -1.4846448 2.9950972 -2314.7821 0 524900 -2314.7821 -2314.7821 -1.0823804 -5.20828 0.55237814 1.4087607 -2314.7821 0 525000 -2314.7821 -2314.7821 -1.4115359 -2.4082135 -0.95762804 -0.86876628 -2314.7821 0 525100 -2314.7821 -2314.7821 0.51630575 0.36309757 1.0446693 0.14115042 -2314.7821 0 525200 -2314.7821 -2314.7821 -0.37425062 0.10420582 -0.56888226 -0.65807541 -2314.7821 0 525300 -2314.7821 -2314.7821 0.010952127 -0.05010281 0.034943711 0.04801548 -2314.7821 0 525389 -2314.7821 -2314.7821 -0.030228074 -0.047067454 -0.077441629 0.03382486 -2314.7821 0 Loop time of 1.41624 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.64302092 -2314.7820622 -2314.7820622 Force two-norm initial, final = 23.4673 0.000109549 Force max component initial, final = 22.4094 8.37278e-05 Final line search alpha, max atom move = 1 8.37278e-05 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99732 | 0.99732 | 0.99732 | 0.0 | 70.42 Neigh | 0.24504 | 0.24504 | 0.24504 | 0.0 | 17.30 Comm | 0.058106 | 0.058106 | 0.058106 | 0.0 | 4.10 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.05 Other | | 0.1148 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 271 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525389 -2314.1063 -2314.1063 3165.1361 730.6223 -783.19966 9547.9857 -2314.1063 0 525400 -2314.1312 -2314.1312 -529.12356 -24.241966 -319.29766 -1243.8311 -2314.1312 0 525500 -2314.1371 -2314.1371 -125.8863 -35.221421 -235.44369 -106.99378 -2314.1371 0 525600 -2314.1373 -2314.1373 1.0743343 -15.888747 5.528896 13.582854 -2314.1373 0 525700 -2314.1374 -2314.1374 -0.91694539 -0.064295184 1.3922616 -4.0788026 -2314.1374 0 525800 -2314.1374 -2314.1374 5.3586409 -0.21615605 4.5323368 11.759742 -2314.1374 0 525900 -2314.1374 -2314.1374 -0.17510178 -0.18278488 -0.17101526 -0.17150519 -2314.1374 0 526000 -2314.1374 -2314.1374 -0.027815359 -0.061356261 -0.019891802 -0.0021980145 -2314.1374 0 526100 -2314.1374 -2314.1374 -0.0024439103 -0.016441183 -0.027413134 0.036522586 -2314.1374 0 526200 -2314.1374 -2314.1374 -0.00034112017 -0.00032982446 -0.00034954687 -0.00034398917 -2314.1374 0 526300 -2314.1374 -2314.1374 -3.5866691e-07 8.9013672e-07 -6.9441125e-07 -1.2717262e-06 -2314.1374 0 526331 -2314.1374 -2314.1374 6.9779248e-06 9.0219977e-06 1.0921728e-05 9.9004867e-07 -2314.1374 0 Loop time of 1.38222 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.1063329 -2314.13735268 -2314.13735268 Force two-norm initial, final = 10.8125 1.53958e-08 Force max component initial, final = 10.3237 1.1812e-08 Final line search alpha, max atom move = 1 1.1812e-08 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0339 | 1.0339 | 1.0339 | 0.0 | 74.80 Neigh | 0.17443 | 0.17443 | 0.17443 | 0.0 | 12.62 Comm | 0.05461 | 0.05461 | 0.05461 | 0.0 | 3.95 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.06 Other | | 0.1183 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59622 ave 59622 max 59622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59622 Ave neighs/atom = 513.983 Neighbor list builds = 194 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526331 -2312.6903 -2312.6903 6755.1643 -1598.2871 1131.5876 20732.192 -2312.6903 0 526400 -2312.8234 -2312.8234 -832.68763 234.75446 -1986.1386 -746.67879 -2312.8234 0 526500 -2312.8265 -2312.8265 66.81005 220.96166 -182.36631 161.83479 -2312.8265 0 526600 -2312.8265 -2312.8265 1.8408757 -6.0205571 4.7679819 6.7752024 -2312.8265 0 526700 -2312.8265 -2312.8265 0.85811503 1.0272447 0.4520403 1.0950601 -2312.8265 0 526800 -2312.8265 -2312.8265 -0.4149812 -0.55486871 -0.025193254 -0.66488164 -2312.8265 0 526809 -2312.8265 -2312.8265 0.20566348 0.59368226 0.17960204 -0.15629386 -2312.8265 0 Loop time of 0.810609 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.69033097 -2312.82650795 -2312.82650795 Force two-norm initial, final = 23.4311 0.000889491 Force max component initial, final = 22.4215 0.000642415 Final line search alpha, max atom move = 1 0.000642415 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52431 | 0.52431 | 0.52431 | 0.0 | 64.68 Neigh | 0.19009 | 0.19009 | 0.19009 | 0.0 | 23.45 Comm | 0.035187 | 0.035187 | 0.035187 | 0.0 | 4.34 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.05 Other | | 0.06052 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 Neighbor list builds = 211 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526809 -2311.5584 -2311.5584 6024.633 -1589.9783 1098.9113 18564.966 -2311.5584 0 526900 -2311.666 -2311.666 183.37769 -131.02912 482.69763 198.46456 -2311.666 0 527000 -2311.6675 -2311.6675 86.255738 86.512039 82.579568 89.675605 -2311.6675 0 527100 -2311.6676 -2311.6676 -10.502338 -3.1727054 -20.341271 -7.9930394 -2311.6676 0 527200 -2311.6676 -2311.6676 -1.1148024 -5.6554129 -7.7271177 10.038123 -2311.6676 0 527300 -2311.6676 -2311.6676 -1.8148072 3.6884119 -3.7005721 -5.4322612 -2311.6676 0 527400 -2311.6676 -2311.6676 2.2229132 3.0069572 1.1380187 2.5237636 -2311.6676 0 527500 -2311.6676 -2311.6676 -0.080856286 0.17458525 -0.6043304 0.18717629 -2311.6676 0 527600 -2311.6676 -2311.6676 -0.00049888312 -0.0012606057 -0.00036394264 0.00012789895 -2311.6676 0 527625 -2311.6676 -2311.6676 0.00011739298 8.0238754e-05 0.00023400971 3.7930486e-05 -2311.6676 0 Loop time of 1.33998 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.55837817 -2311.66757219 -2311.66757219 Force two-norm initial, final = 20.9938 3.16427e-07 Force max component initial, final = 20.087 2.53289e-07 Final line search alpha, max atom move = 1 2.53289e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89508 | 0.89508 | 0.89508 | 0.0 | 66.80 Neigh | 0.28589 | 0.28589 | 0.28589 | 0.0 | 21.34 Comm | 0.056177 | 0.056177 | 0.056177 | 0.0 | 4.19 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.05 Other | | 0.102 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 Neighbor list builds = 317 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527625 -2310.604 -2310.604 5196.8146 -1438.8466 941.34524 16087.945 -2310.604 0 527700 -2310.6825 -2310.6825 -88.032008 -53.597795 -223.23261 12.734386 -2310.6825 0 527800 -2310.6848 -2310.6848 152.82457 52.985757 268.11319 137.37477 -2310.6848 0 527900 -2310.6849 -2310.6849 -6.5501905 -7.8894519 -4.0010814 -7.7600383 -2310.6849 0 528000 -2310.6849 -2310.6849 -5.016488 -15.493265 -6.1044942 6.5482952 -2310.6849 0 528100 -2310.6849 -2310.6849 0.02332217 0.2149811 -3.2376313 3.0926167 -2310.6849 0 528200 -2310.6849 -2310.6849 -1.5588234 -0.8104187 -1.0622277 -2.8038238 -2310.6849 0 528300 -2310.6849 -2310.6849 0.27057219 0.30128193 0.029636712 0.48079793 -2310.6849 0 528400 -2310.6849 -2310.6849 -0.14644354 -0.10019535 0.17463359 -0.51376884 -2310.6849 0 528421 -2310.6849 -2310.6849 0.047954312 0.033263875 0.070286482 0.040312578 -2310.6849 0 Loop time of 1.26251 on 1 procs for 796 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.60400788 -2310.68485762 -2310.68485762 Force two-norm initial, final = 18.1766 0.000111289 Force max component initial, final = 17.4143 7.61064e-05 Final line search alpha, max atom move = 1 7.61064e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87413 | 0.87413 | 0.87413 | 0.0 | 69.24 Neigh | 0.23668 | 0.23668 | 0.23668 | 0.0 | 18.75 Comm | 0.051735 | 0.051735 | 0.051735 | 0.0 | 4.10 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.05 Other | | 0.09912 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 262 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528421 -2309.8303 -2309.8303 4177.8538 -1260.232 740.2412 13053.552 -2309.8303 0 528500 -2309.8833 -2309.8833 -234.87374 -41.317744 -130.78165 -532.52181 -2309.8833 0 528600 -2309.8846 -2309.8846 -56.447013 -122.47929 14.636474 -61.49822 -2309.8846 0 528700 -2309.8846 -2309.8846 6.7808684 7.0373089 6.5496668 6.7556296 -2309.8846 0 528800 -2309.8846 -2309.8846 -1.2334444 6.4834562 -4.5550378 -5.6287516 -2309.8846 0 528900 -2309.8846 -2309.8846 0.4459969 1.1615682 -0.49911254 0.67553507 -2309.8846 0 529000 -2309.8846 -2309.8846 -0.88124576 0.50412874 -0.62676931 -2.5210967 -2309.8846 0 529100 -2309.8846 -2309.8846 -0.13854569 -0.22133931 0.088213778 -0.28251155 -2309.8846 0 529200 -2309.8846 -2309.8846 0.025960166 0.033151604 0.10528971 -0.060560814 -2309.8846 0 529300 -2309.8846 -2309.8846 -0.12842659 -0.22427985 0.065663693 -0.22666362 -2309.8846 0 529400 -2309.8846 -2309.8846 0.00022499376 0.0015847424 0.0011667317 -0.0020764929 -2309.8846 0 529500 -2309.8846 -2309.8846 0.00021470899 -0.00061930261 0.0011417617 0.0001216679 -2309.8846 0 529575 -2309.8846 -2309.8846 -8.5962064e-07 -6.0290155e-06 -1.0548787e-06 4.5050322e-06 -2309.8846 0 Loop time of 1.65608 on 1 procs for 1154 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.83033117 -2309.88463442 -2309.88463442 Force two-norm initial, final = 14.7589 2.07794e-08 Force max component initial, final = 14.135 6.53077e-09 Final line search alpha, max atom move = 1 6.53077e-09 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2693 | 1.2693 | 1.2693 | 0.0 | 76.64 Neigh | 0.17936 | 0.17936 | 0.17936 | 0.0 | 10.83 Comm | 0.06356 | 0.06356 | 0.06356 | 0.0 | 3.84 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.06 Other | | 0.1427 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 198 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529575 -2309.234 -2309.234 3209.5259 -1006.5091 553.43304 10081.654 -2309.234 0 529600 -2309.2639 -2309.2639 226.8246 108.46557 243.33097 328.67727 -2309.2639 0 529700 -2309.2667 -2309.2667 -37.751333 -2.8506751 -114.46595 4.0626219 -2309.2667 0 529800 -2309.2668 -2309.2668 42.088707 76.627049 0.49282372 49.146248 -2309.2668 0 529900 -2309.2668 -2309.2668 -3.041979 -1.8479103 -5.3799818 -1.8980448 -2309.2668 0 530000 -2309.2668 -2309.2668 0.35913548 0.52789178 0.051302764 0.49821188 -2309.2668 0 530005 -2309.2668 -2309.2668 -0.046786003 -0.018013525 -0.049417855 -0.072926628 -2309.2668 0 Loop time of 0.708569 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.23404727 -2309.26681358 -2309.26681358 Force two-norm initial, final = 11.3983 0.000223282 Force max component initial, final = 10.9203 7.89927e-05 Final line search alpha, max atom move = 1 7.89927e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47346 | 0.47346 | 0.47346 | 0.0 | 66.82 Neigh | 0.15075 | 0.15075 | 0.15075 | 0.0 | 21.28 Comm | 0.02983 | 0.02983 | 0.02983 | 0.0 | 4.21 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.05 Other | | 0.05406 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 166 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530005 -2308.8122 -2308.8122 2208.3421 -863.6232 386.9457 7101.7036 -2308.8122 0 530100 -2308.8286 -2308.8286 -101.49986 -368.2075 217.59316 -153.88523 -2308.8286 0 530200 -2308.8288 -2308.8288 -21.042762 -15.09401 -4.4935579 -43.540718 -2308.8288 0 530300 -2308.8288 -2308.8288 13.611946 11.701232 18.935821 10.198785 -2308.8288 0 530400 -2308.8288 -2308.8288 0.47898695 1.9640721 -1.5801953 1.053084 -2308.8288 0 530500 -2308.8288 -2308.8288 0.08399714 -0.040324574 0.29904385 -0.0067278589 -2308.8288 0 530600 -2308.8288 -2308.8288 0.041973864 0.01946849 0.051666565 0.054786537 -2308.8288 0 530700 -2308.8288 -2308.8288 0.031663028 -0.085600509 0.1315844 0.049005189 -2308.8288 0 530792 -2308.8288 -2308.8288 -0.00076665563 0.0049591767 0.0070408549 -0.014299998 -2308.8288 0 Loop time of 1.14872 on 1 procs for 787 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.81223725 -2308.82877787 -2308.82877787 Force two-norm initial, final = 8.04667 1.82396e-05 Force max component initial, final = 7.69433 1.54933e-05 Final line search alpha, max atom move = 1 1.54933e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86251 | 0.86251 | 0.86251 | 0.0 | 75.08 Neigh | 0.14288 | 0.14288 | 0.14288 | 0.0 | 12.44 Comm | 0.045143 | 0.045143 | 0.045143 | 0.0 | 3.93 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.06 Other | | 0.09731 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59472 ave 59472 max 59472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59472 Ave neighs/atom = 512.69 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530792 -2308.561 -2308.561 1426.6636 -331.14978 274.08714 4337.0536 -2308.561 0 530800 -2308.5649 -2308.5649 -436.07643 -457.12858 -1366.3105 515.20981 -2308.5649 0 530900 -2308.567 -2308.567 13.961178 31.563938 27.605674 -17.286078 -2308.567 0 531000 -2308.5671 -2308.5671 2.5840472 4.8620907 4.6970435 -1.8069926 -2308.5671 0 531100 -2308.5671 -2308.5671 -2.0390135 -1.9325002 -1.9344911 -2.2500494 -2308.5671 0 531200 -2308.5671 -2308.5671 0.18826659 0.66482036 -0.13689697 0.036876376 -2308.5671 0 531300 -2308.5671 -2308.5671 0.017499835 0.0084887384 0.016783399 0.027227367 -2308.5671 0 531313 -2308.5671 -2308.5671 -0.015413592 -0.036053461 0.01436301 -0.024550324 -2308.5671 0 Loop time of 0.822882 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 = -2308.56101795 -2308.56709388 -2308.56709388 Force two-norm initial, final = 4.88835 5.0186e-05 Force max component initial, final = 4.69979 3.90734e-05 Final line search alpha, max atom move = 1 3.90734e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57193 | 0.57193 | 0.57193 | 0.0 | 69.50 Neigh | 0.15077 | 0.15077 | 0.15077 | 0.0 | 18.32 Comm | 0.034127 | 0.034127 | 0.034127 | 0.0 | 4.15 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.05 Other | | 0.06549 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 166 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531313 -2308.4784 -2308.4784 464.64838 -106.90418 81.752387 1419.0969 -2308.4784 0 531400 -2308.4791 -2308.4791 -19.170792 -45.68374 -66.625958 54.797321 -2308.4791 0 531500 -2308.4791 -2308.4791 3.7315768 6.0930437 0.35618427 4.7455024 -2308.4791 0 531600 -2308.4791 -2308.4791 -1.4876983 -1.4100373 -2.9383813 -0.11467628 -2308.4791 0 531700 -2308.4791 -2308.4791 -0.031166292 -0.010714056 -0.024921555 -0.057863266 -2308.4791 0 531800 -2308.4791 -2308.4791 0.00013694707 0.00046204425 0.00014090289 -0.00019210593 -2308.4791 0 531900 -2308.4791 -2308.4791 0.00014797756 0.00045737256 0.00037496307 -0.00038840294 -2308.4791 0 531940 -2308.4791 -2308.4791 6.6574596e-07 -9.4017962e-08 5.016785e-06 -2.9255292e-06 -2308.4791 0 Loop time of 0.88887 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.47843773 -2308.47911926 -2308.47911926 Force two-norm initial, final = 1.6011 2.96447e-08 Force max component initial, final = 1.53796 8.16867e-09 Final line search alpha, max atom move = 1 8.16867e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.699 | 0.699 | 0.699 | 0.0 | 78.64 Neigh | 0.077094 | 0.077094 | 0.077094 | 0.0 | 8.67 Comm | 0.03355 | 0.03355 | 0.03355 | 0.0 | 3.77 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.06 Other | | 0.07857 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59430 ave 59430 max 59430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59430 Ave neighs/atom = 512.328 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 : 531940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531940 -2308.5639 -2308.5639 -420.7619 152.53679 -53.499231 -1361.3233 -2308.5639 0 532000 -2308.5645 -2308.5645 0.53996006 18.164573 -27.223466 10.678774 -2308.5645 0 532100 -2308.5645 -2308.5645 1.8747988 -1.318699 5.915652 1.0274433 -2308.5645 0 532200 -2308.5645 -2308.5645 -0.044772868 -0.024999489 -0.088595291 -0.020723825 -2308.5645 0 532300 -2308.5645 -2308.5645 0.013928375 0.012799501 0.013769686 0.015215939 -2308.5645 0 532400 -2308.5645 -2308.5645 0.0014137101 -0.00059455239 0.00039910012 0.0044365827 -2308.5645 0 532410 -2308.5645 -2308.5645 -6.3837052e-06 -0.00015197635 8.1977263e-05 5.0847968e-05 -2308.5645 0 Loop time of 0.712383 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.5638638 -2308.56447307 -2308.56447307 Force two-norm initial, final = 1.53639 5.71869e-07 Force max component initial, final = 1.4754 1.64705e-07 Final line search alpha, max atom move = 1 1.64705e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52464 | 0.52464 | 0.52464 | 0.0 | 73.65 Neigh | 0.10019 | 0.10019 | 0.10019 | 0.0 | 14.06 Comm | 0.028229 | 0.028229 | 0.028229 | 0.0 | 3.96 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.05 Other | | 0.05885 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532410 -2308.8178 -2308.8178 -1267.1387 417.80536 -220.24616 -3998.9752 -2308.8178 0 532500 -2308.8234 -2308.8234 57.967512 297.76359 29.609686 -153.47074 -2308.8234 0 532600 -2308.8234 -2308.8234 1.6228618 2.3299463 -2.52805 5.0666891 -2308.8234 0 532700 -2308.8234 -2308.8234 2.9714033 1.9006799 -1.3969389 8.4104689 -2308.8234 0 532800 -2308.8234 -2308.8234 -0.74550581 -0.40640211 -0.23911373 -1.5910016 -2308.8234 0 532900 -2308.8234 -2308.8234 0.018391655 0.016408485 0.011659689 0.027106791 -2308.8234 0 533000 -2308.8234 -2308.8234 0.0034617642 0.014437028 0.0025276955 -0.0065794309 -2308.8234 0 533100 -2308.8234 -2308.8234 -7.5783855e-06 -3.2367702e-05 -1.2229031e-05 2.1861577e-05 -2308.8234 0 533200 -2308.8234 -2308.8234 -2.2949438e-06 -3.3035674e-06 -6.4519711e-07 -2.9360669e-06 -2308.8234 0 533226 -2308.8234 -2308.8234 -5.5502087e-07 -2.6019086e-07 -1.0297045e-06 -3.7516723e-07 -2308.8234 0 Loop time of 1.16904 on 1 procs for 816 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.81781957 -2308.82340872 -2308.82340872 Force two-norm initial, final = 4.52108 1.31491e-09 Force max component initial, final = 4.33393 1.11585e-09 Final line search alpha, max atom move = 1 1.11585e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91615 | 0.91615 | 0.91615 | 0.0 | 78.37 Neigh | 0.1075 | 0.1075 | 0.1075 | 0.0 | 9.20 Comm | 0.043752 | 0.043752 | 0.043752 | 0.0 | 3.74 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.06 Other | | 0.1008 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533226 -2309.2421 -2309.2421 -2077.4878 723.22361 -363.35442 -6592.3325 -2309.2421 0 533300 -2309.2573 -2309.2573 -35.859964 1.9513417 -43.938418 -65.592816 -2309.2573 0 533400 -2309.2576 -2309.2576 -8.0688961 10.218859 -22.854743 -11.570805 -2309.2576 0 533500 -2309.2576 -2309.2576 -0.59817541 23.50344 -18.662263 -6.6357026 -2309.2576 0 533600 -2309.2576 -2309.2576 -0.040727501 0.080281255 -0.29306085 0.09059709 -2309.2576 0 533700 -2309.2576 -2309.2576 0.29684513 0.28501851 0.025921144 0.57959574 -2309.2576 0 533800 -2309.2576 -2309.2576 0.03921705 0.072331534 0.056391284 -0.011071666 -2309.2576 0 533900 -2309.2576 -2309.2576 0.0062955854 0.0065714098 0.020290788 -0.0079754413 -2309.2576 0 533903 -2309.2576 -2309.2576 -0.0014481102 -0.00032406753 -0.003572662 -0.00044760111 -2309.2576 0 Loop time of 1.04539 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 = -2309.24207786 -2309.25758514 -2309.25758514 Force two-norm initial, final = 7.4578 5.97386e-06 Force max component initial, final = 7.14376 3.87089e-06 Final line search alpha, max atom move = 1 3.87089e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75818 | 0.75818 | 0.75818 | 0.0 | 72.53 Neigh | 0.16093 | 0.16093 | 0.16093 | 0.0 | 15.39 Comm | 0.041005 | 0.041005 | 0.041005 | 0.0 | 3.92 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.05 Other | | 0.08456 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 Neighbor list builds = 176 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533903 -2309.8405 -2309.8405 -2906.2315 884.91279 -490.43365 -9113.1738 -2309.8405 0 534000 -2309.8704 -2309.8704 -7.0668306 -18.262609 -45.086378 42.148496 -2309.8704 0 534100 -2309.8707 -2309.8707 -29.496228 -9.7024009 -50.389478 -28.396804 -2309.8707 0 534200 -2309.8707 -2309.8707 3.2815848 18.100329 9.4017056 -17.657281 -2309.8707 0 534300 -2309.8707 -2309.8707 6.7473879 0.8115137 13.936132 5.4945181 -2309.8707 0 534400 -2309.8707 -2309.8707 0.0023626984 0.025167376 -0.0072594307 -0.01081985 -2309.8707 0 534500 -2309.8707 -2309.8707 0.0011390089 0.0011711141 0.00090732206 0.0013385905 -2309.8707 0 534600 -2309.8707 -2309.8707 0.00011829007 3.0309616e-05 0.00024487737 7.9683223e-05 -2309.8707 0 534700 -2309.8707 -2309.8707 -2.3925424e-08 -3.9346165e-08 -2.8731044e-07 2.5488033e-07 -2309.8707 0 534725 -2309.8707 -2309.8707 -8.0842108e-08 -8.8701124e-08 -3.7416638e-08 -1.1640856e-07 -2309.8707 0 Loop time of 1.27019 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.84046478 -2309.87072556 -2309.87072556 Force two-norm initial, final = 10.2981 1.80174e-10 Force max component initial, final = 9.87374 1.26124e-10 Final line search alpha, max atom move = 1 1.26124e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9185 | 0.9185 | 0.9185 | 0.0 | 72.31 Neigh | 0.1986 | 0.1986 | 0.1986 | 0.0 | 15.64 Comm | 0.050067 | 0.050067 | 0.050067 | 0.0 | 3.94 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.06 Other | | 0.1021 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 216 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534725 -2310.6168 -2310.6168 -3748.7184 1060.5097 -702.83064 -11603.834 -2310.6168 0 534800 -2310.665 -2310.665 -32.972829 339.19692 729.05396 -1167.1694 -2310.665 0 534900 -2310.6665 -2310.6665 8.5643798 22.59751 -4.6223643 7.7179934 -2310.6665 0 535000 -2310.6665 -2310.6665 6.241901 -6.2882228 -7.9965928 33.010519 -2310.6665 0 535100 -2310.6665 -2310.6665 -1.7165166 -2.0268789 -1.8046429 -1.318028 -2310.6665 0 535200 -2310.6665 -2310.6665 2.7242761 1.5517742 3.3397557 3.2812983 -2310.6665 0 535300 -2310.6665 -2310.6665 0.55436845 3.6291629 -0.47449569 -1.4915619 -2310.6665 0 535400 -2310.6665 -2310.6665 -0.016810282 0.044694527 -0.01028972 -0.084835653 -2310.6665 0 535468 -2310.6665 -2310.6665 -0.0033236089 -7.4215565e-05 -0.015027213 0.0051306023 -2310.6665 0 Loop time of 1.22009 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.61682912 -2310.66654206 -2310.66654206 Force two-norm initial, final = 13.108 1.7333e-05 Force max component initial, final = 12.5692 1.62729e-05 Final line search alpha, max atom move = 1 1.62729e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83301 | 0.83301 | 0.83301 | 0.0 | 68.27 Neigh | 0.24253 | 0.24253 | 0.24253 | 0.0 | 19.88 Comm | 0.050493 | 0.050493 | 0.050493 | 0.0 | 4.14 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.06 Other | | 0.09322 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 266 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535468 -2311.5726 -2311.5726 -4486.4234 1147.4264 -796.0706 -13810.626 -2311.5726 0 535500 -2311.6384 -2311.6384 -130.92294 -413.65734 145.348 -124.45948 -2311.6384 0 535600 -2311.6452 -2311.6452 121.07637 171.53555 189.90636 1.7871859 -2311.6452 0 535700 -2311.6453 -2311.6453 -9.8479723 20.249972 -13.106204 -36.687685 -2311.6453 0 535800 -2311.6454 -2311.6454 0.20739092 -8.5016287 -2.0860045 11.209806 -2311.6454 0 535900 -2311.6454 -2311.6454 3.0170054 5.8967851 -3.1475756 6.3018067 -2311.6454 0 536000 -2311.6454 -2311.6454 0.14392562 0.1017699 -0.28779514 0.61780211 -2311.6454 0 536100 -2311.6454 -2311.6454 -0.0017197478 0.07592317 0.045860427 -0.12694284 -2311.6454 0 536200 -2311.6454 -2311.6454 -0.00034517491 -7.8076798e-05 -0.00014717854 -0.0008102694 -2311.6454 0 536266 -2311.6454 -2311.6454 2.4124584e-07 1.057715e-07 3.9195005e-07 2.2601598e-07 -2311.6454 0 Loop time of 1.30191 on 1 procs for 798 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.57260823 -2311.64535777 -2311.64535777 Force two-norm initial, final = 15.5967 5.07656e-10 Force max component initial, final = 14.9549 4.24284e-10 Final line search alpha, max atom move = 1 4.24284e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89313 | 0.89313 | 0.89313 | 0.0 | 68.60 Neigh | 0.25492 | 0.25492 | 0.25492 | 0.0 | 19.58 Comm | 0.053062 | 0.053062 | 0.053062 | 0.0 | 4.08 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.05 Other | | 0.09995 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 278 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536266 -2312.7025 -2312.7025 -5157.8811 1243.9136 -923.79616 -15793.761 -2312.7025 0 536300 -2312.7916 -2312.7916 128.77764 -393.35532 95.5025 684.18575 -2312.7916 0 536400 -2312.7994 -2312.7994 57.41638 -52.777593 110.02259 115.00414 -2312.7994 0 536500 -2312.7995 -2312.7995 -18.306032 -9.8233169 -5.0348388 -40.059942 -2312.7995 0 536600 -2312.7995 -2312.7995 1.9088953 0.35122824 5.6893751 -0.31391741 -2312.7995 0 536700 -2312.7995 -2312.7995 -2.4923241 -3.5461405 -2.0238235 -1.9070083 -2312.7995 0 536733 -2312.7995 -2312.7995 -0.2951501 0.31678107 -0.69780033 -0.50443103 -2312.7995 0 Loop time of 0.871794 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.70250799 -2312.79952041 -2312.79952041 Force two-norm initial, final = 17.8385 0.0010942 Force max component initial, final = 17.096 0.000755055 Final line search alpha, max atom move = 1 0.000755055 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52404 | 0.52404 | 0.52404 | 0.0 | 60.11 Neigh | 0.24861 | 0.24861 | 0.24861 | 0.0 | 28.52 Comm | 0.038543 | 0.038543 | 0.038543 | 0.0 | 4.42 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.04 Other | | 0.06011 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 270 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536733 -2313.9845 -2313.9845 -5801.5056 1149.3778 -1019.1654 -17534.729 -2313.9845 0 536800 -2314.0993 -2314.0993 -1187.7548 -2364.7207 -904.49247 -294.05115 -2314.0993 0 536900 -2314.1047 -2314.1047 19.213499 20.548329 -10.855724 47.947892 -2314.1047 0 537000 -2314.1048 -2314.1048 1.3774351 1.2509569 -9.0853192 11.966668 -2314.1048 0 537100 -2314.1048 -2314.1048 3.988693 3.7543324 4.4429377 3.7688087 -2314.1048 0 537200 -2314.1048 -2314.1048 4.6856363 6.8312544 1.5494369 5.6762174 -2314.1048 0 537300 -2314.1048 -2314.1048 0.0016645885 0.079761164 -0.20367433 0.12890693 -2314.1048 0 537400 -2314.1048 -2314.1048 -0.0012646104 0.024248485 -0.020926715 -0.0071156011 -2314.1048 0 537500 -2314.1048 -2314.1048 -0.00080545528 -7.4204908e-05 -0.0024121953 7.0034354e-05 -2314.1048 0 537600 -2314.1048 -2314.1048 8.9499622e-07 1.6011435e-06 -2.4696387e-07 1.330809e-06 -2314.1048 0 537670 -2314.1048 -2314.1048 2.6916658e-08 -1.9567214e-08 -8.6395798e-08 1.8671299e-07 -2314.1048 0 Loop time of 1.47698 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.98447515 -2314.10479373 -2314.10479373 Force two-norm initial, final = 19.7799 2.42815e-10 Force max component initial, final = 18.9725 2.0203e-10 Final line search alpha, max atom move = 1 2.0203e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.057 | 1.057 | 1.057 | 0.0 | 71.57 Neigh | 0.24157 | 0.24157 | 0.24157 | 0.0 | 16.36 Comm | 0.059064 | 0.059064 | 0.059064 | 0.0 | 4.00 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.05 Other | | 0.1183 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 264 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537670 -2315.3735 -2315.3735 -5938.2692 1109.7429 -925.73473 -17998.816 -2315.3735 0 537700 -2315.4945 -2315.4945 -196.27736 -1513.1022 -1138.6411 2062.9112 -2315.4945 0 537800 -2315.5052 -2315.5052 42.303059 -10.821176 81.238503 56.491851 -2315.5052 0 537900 -2315.5065 -2315.5065 24.121194 50.494741 16.458426 5.4104144 -2315.5065 0 538000 -2315.5065 -2315.5065 1.573891 -2.159935 7.9330273 -1.0514192 -2315.5065 0 538100 -2315.5065 -2315.5065 -2.205163 -1.3180014 -3.7763681 -1.5211194 -2315.5065 0 538200 -2315.5065 -2315.5065 -1.8306321 -1.1718818 -1.3437609 -2.9762536 -2315.5065 0 538300 -2315.5065 -2315.5065 -0.35743502 -0.024011092 -0.58017145 -0.46812251 -2315.5065 0 538400 -2315.5065 -2315.5065 0.072642396 0.036518499 0.040907698 0.14050099 -2315.5065 0 538500 -2315.5065 -2315.5065 0.0074092373 -0.023586195 0.027032579 0.018781328 -2315.5065 0 538600 -2315.5065 -2315.5065 9.8257011e-05 -5.0411047e-05 0.00081461711 -0.00046943503 -2315.5065 0 538689 -2315.5065 -2315.5065 -0.00035703685 0.00020086432 -0.0007318677 -0.00054010718 -2315.5065 0 Loop time of 1.57874 on 1 procs for 1019 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.37349796 -2315.50654224 -2315.50654224 Force two-norm initial, final = 20.3282 1.02908e-06 Force max component initial, final = 19.4656 7.91191e-07 Final line search alpha, max atom move = 1 7.91191e-07 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1455 | 1.1455 | 1.1455 | 0.0 | 72.56 Neigh | 0.24138 | 0.24138 | 0.24138 | 0.0 | 15.29 Comm | 0.062793 | 0.062793 | 0.062793 | 0.0 | 3.98 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.06 Other | | 0.128 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 266 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538689 -2316.7761 -2316.7761 -5920.7758 744.25833 -799.65535 -17706.93 -2316.7761 0 538700 -2316.878 -2316.878 -2232.5155 -520.30855 -5654.3407 -522.89712 -2316.878 0 538800 -2316.9049 -2316.9049 509.86379 757.74712 502.18338 269.66086 -2316.9049 0 538900 -2316.9053 -2316.9053 -33.079123 -17.367999 -36.007062 -45.862306 -2316.9053 0 539000 -2316.9053 -2316.9053 -10.816193 -94.221319 1.2720629 60.500679 -2316.9053 0 539100 -2316.9053 -2316.9053 -6.1842202 1.9287697 -9.8961813 -10.585249 -2316.9053 0 539200 -2316.9053 -2316.9053 -0.96843566 -1.2422852 -1.9685061 0.30548432 -2316.9053 0 539300 -2316.9053 -2316.9053 -0.37882707 -1.2356699 0.10198393 -0.002795279 -2316.9053 0 539400 -2316.9053 -2316.9053 0.7307369 0.59500617 1.4297132 0.1674913 -2316.9053 0 539500 -2316.9053 -2316.9053 0.48734769 1.012851 0.11513408 0.33405795 -2316.9053 0 539600 -2316.9053 -2316.9053 0.063231196 0.033618946 -0.0091776272 0.16525227 -2316.9053 0 539700 -2316.9053 -2316.9053 0.00096403469 -0.033165231 -0.20429513 0.24035247 -2316.9053 0 539800 -2316.9053 -2316.9053 -0.0008158713 -5.6583969e-05 -0.0013283858 -0.0010626441 -2316.9053 0 539900 -2316.9053 -2316.9053 4.3543056e-05 2.7357982e-05 1.2568673e-05 9.0702515e-05 -2316.9053 0 539928 -2316.9053 -2316.9053 2.0239791e-06 1.6216395e-06 2.0823999e-06 2.3678978e-06 -2316.9053 0 Loop time of 1.90548 on 1 procs for 1239 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.7760662 -2316.90529581 -2316.90529581 Force two-norm initial, final = 19.9756 5.48845e-09 Force max component initial, final = 19.141 2.55985e-09 Final line search alpha, max atom move = 1 2.55985e-09 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3957 | 1.3957 | 1.3957 | 0.0 | 73.24 Neigh | 0.28153 | 0.28153 | 0.28153 | 0.0 | 14.77 Comm | 0.072757 | 0.072757 | 0.072757 | 0.0 | 3.82 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.06 Other | | 0.1542 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 280 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539928 -2318.0422 -2318.0422 -5260.488 289.19406 -530.64217 -15540.016 -2318.0422 0 540000 -2318.138 -2318.138 877.53091 803.35883 293.28953 1535.9444 -2318.138 0 540100 -2318.1418 -2318.1418 50.838861 54.060307 63.241344 35.214933 -2318.1418 0 540200 -2318.142 -2318.142 -2.7781949 -4.8092774 -5.2653147 1.7400074 -2318.142 0 540300 -2318.142 -2318.142 -2.4489088 3.2229575 -1.0569823 -9.5127016 -2318.142 0 540400 -2318.142 -2318.142 -0.10134956 -0.10222233 -0.49689885 0.29507248 -2318.142 0 540500 -2318.142 -2318.142 0.0050007697 -0.14011199 0.072412903 0.082701397 -2318.142 0 540549 -2318.142 -2318.142 0.24404656 0.53065958 0.23784825 -0.03636817 -2318.142 0 Loop time of 1.07611 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.04218982 -2318.14204184 -2318.14204184 Force two-norm initial, final = 17.5203 0.000635851 Force max component initial, final = 16.791 0.000573088 Final line search alpha, max atom move = 1 0.000573088 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69832 | 0.69832 | 0.69832 | 0.0 | 64.89 Neigh | 0.25403 | 0.25403 | 0.25403 | 0.0 | 23.61 Comm | 0.045214 | 0.045214 | 0.045214 | 0.0 | 4.20 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.05 Other | | 0.07791 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 278 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540549 -2318.9647 -2318.9647 -3757.5872 -199.43154 -91.259808 -10982.07 -2318.9647 0 540600 -2319.0113 -2319.0113 52.553272 -13.205923 103.58372 67.282018 -2319.0113 0 540700 -2319.014 -2319.014 -10.304668 -1.5646513 -28.198612 -1.150739 -2319.014 0 540800 -2319.0141 -2319.0141 -28.433427 27.0845 -69.160977 -43.223805 -2319.0141 0 540900 -2319.0141 -2319.0141 2.9953226 4.389404 1.0482879 3.5482759 -2319.0141 0 541000 -2319.0141 -2319.0141 -2.0555598 -0.79379375 -3.7874979 -1.5853877 -2319.0141 0 541100 -2319.0141 -2319.0141 0.022552733 0.058124389 -0.038788311 0.04832212 -2319.0141 0 541200 -2319.0141 -2319.0141 0.040017095 0.13523606 0.071510806 -0.086695581 -2319.0141 0 541300 -2319.0141 -2319.0141 0.073808657 0.12933527 0.024401444 0.067689258 -2319.0141 0 541400 -2319.0141 -2319.0141 -0.0017706959 -0.00085537431 -0.0021066642 -0.0023500493 -2319.0141 0 541500 -2319.0141 -2319.0141 0.00032242387 0.0005734591 0.00018958528 0.00020422722 -2319.0141 0 541600 -2319.0141 -2319.0141 -6.9406521e-05 0.0002682276 -0.00012827028 -0.00034817689 -2319.0141 0 541700 -2319.0141 -2319.0141 1.235952e-09 5.4987135e-08 -5.9701843e-08 8.4225637e-09 -2319.0141 0 541708 -2319.0141 -2319.0141 -6.8987137e-08 -7.7098239e-08 -8.0375938e-08 -4.9487234e-08 -2319.0141 0 Loop time of 1.74853 on 1 procs for 1159 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.96472292 -2319.0140689 -2319.0140689 Force two-norm initial, final = 12.3849 1.91574e-10 Force max component initial, final = 11.8616 8.67922e-11 Final line search alpha, max atom move = 1 8.67922e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3038 | 1.3038 | 1.3038 | 0.0 | 74.57 Neigh | 0.23261 | 0.23261 | 0.23261 | 0.0 | 13.30 Comm | 0.066988 | 0.066988 | 0.066988 | 0.0 | 3.83 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.06 Other | | 0.1438 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 250 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541708 -2319.335 -2319.335 -1492.1544 -856.32358 586.37557 -4206.5153 -2319.335 0 541800 -2319.342 -2319.342 18.13459 17.231347 31.918257 5.2541675 -2319.342 0 541900 -2319.342 -2319.342 1.8224596 8.8279858 -0.7261962 -2.6344108 -2319.342 0 542000 -2319.342 -2319.342 7.343316 0.76135202 13.437671 7.8309252 -2319.342 0 542100 -2319.342 -2319.342 0.16455614 0.2189471 -0.45086835 0.72558967 -2319.342 0 542200 -2319.342 -2319.342 -1.0206529 -0.84892087 -1.190149 -1.0228889 -2319.342 0 542300 -2319.342 -2319.342 -0.076558775 -0.044403938 -0.32284084 0.13756845 -2319.342 0 542373 -2319.342 -2319.342 -0.00059846276 -0.00075353916 0.00031386487 -0.001355714 -2319.342 0 Loop time of 1.04082 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 = -2319.33500094 -2319.34200914 -2319.34200914 Force two-norm initial, final = 4.87554 3.88481e-06 Force max component initial, final = 4.54223 1.46395e-06 Final line search alpha, max atom move = 1 1.46395e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74806 | 0.74806 | 0.74806 | 0.0 | 71.87 Neigh | 0.16795 | 0.16795 | 0.16795 | 0.0 | 16.14 Comm | 0.041335 | 0.041335 | 0.041335 | 0.0 | 3.97 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.05 Other | | 0.08279 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 184 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542373 -2319.0621 -2319.0621 1179.4469 -1487.7866 1355.8118 3670.3156 -2319.0621 0 542400 -2319.067 -2319.067 -224.28438 -623.35418 51.09854 -100.59751 -2319.067 0 542500 -2319.0675 -2319.0675 -77.860218 -85.659582 -63.70942 -84.211652 -2319.0675 0 542600 -2319.0675 -2319.0675 -3.1102458 -4.5713812 -3.180068 -1.5792882 -2319.0675 0 542700 -2319.0675 -2319.0675 0.032189557 0.21064429 0.027015976 -0.1410916 -2319.0675 0 542800 -2319.0675 -2319.0675 -0.25060981 -0.59855673 -0.065657283 -0.087615423 -2319.0675 0 542878 -2319.0675 -2319.0675 -0.059523019 -0.09676032 -0.16127293 0.079464194 -2319.0675 0 Loop time of 0.777082 on 1 procs for 505 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 = -2319.06212885 -2319.06747781 -2319.06747781 Force two-norm initial, final = 4.67959 0.000225199 Force max component initial, final = 3.96286 0.000174129 Final line search alpha, max atom move = 1 0.000174129 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57021 | 0.57021 | 0.57021 | 0.0 | 73.38 Neigh | 0.11289 | 0.11289 | 0.11289 | 0.0 | 14.53 Comm | 0.030269 | 0.030269 | 0.030269 | 0.0 | 3.90 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.06 Other | | 0.06318 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542878 -2318.2508 -2318.2508 3628.0275 -1962.5215 2049.3314 10797.273 -2318.2508 0 542900 -2318.2892 -2318.2892 234.00066 263.25623 236.44622 202.29953 -2318.2892 0 543000 -2318.2931 -2318.2931 -31.816599 -196.63188 259.23541 -158.05334 -2318.2931 0 543100 -2318.2932 -2318.2932 -34.452666 -53.044149 -36.574298 -13.73955 -2318.2932 0 543200 -2318.2932 -2318.2932 -0.46425094 -8.6677313 14.369514 -7.0945359 -2318.2932 0 543300 -2318.2932 -2318.2932 -0.26255335 1.4477902 0.88132184 -3.116772 -2318.2932 0 543400 -2318.2932 -2318.2932 0.0040665552 0.048024119 -0.0019909575 -0.033833496 -2318.2932 0 543500 -2318.2932 -2318.2932 1.7006524e-05 9.25939e-05 -1.6978693e-05 -2.4595634e-05 -2318.2932 0 543551 -2318.2932 -2318.2932 -2.5662831e-05 -9.9661967e-06 -3.0330473e-05 -3.6691825e-05 -2318.2932 0 Loop time of 1.10279 on 1 procs for 673 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.25082233 -2318.29323897 -2318.29323897 Force two-norm initial, final = 12.5635 5.54573e-08 Force max component initial, final = 11.6588 3.96169e-08 Final line search alpha, max atom move = 1 3.96169e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76034 | 0.76034 | 0.76034 | 0.0 | 68.95 Neigh | 0.2114 | 0.2114 | 0.2114 | 0.0 | 19.17 Comm | 0.045319 | 0.045319 | 0.045319 | 0.0 | 4.11 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.05 Other | | 0.08505 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 231 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543551 -2317.1256 -2317.1256 5382.5467 -2083.0085 2349.6128 15881.036 -2317.1256 0 543600 -2317.2079 -2317.2079 -1166.9541 -1178.034 -627.02144 -1695.807 -2317.2079 0 543700 -2317.2109 -2317.2109 -17.14658 -33.845766 -7.7308962 -9.8630775 -2317.2109 0 543800 -2317.211 -2317.211 -2.723239 -2.1843086 0.24388705 -6.2292956 -2317.211 0 543900 -2317.211 -2317.211 3.8703916 -1.645215 9.9109803 3.3454094 -2317.211 0 544000 -2317.211 -2317.211 -0.62972344 -3.0962063 0.69294449 0.51409149 -2317.211 0 544100 -2317.211 -2317.211 -0.23492794 -0.38808097 -0.51413692 0.19743407 -2317.211 0 544200 -2317.211 -2317.211 0.071227327 0.4864514 -0.32705541 0.05428599 -2317.211 0 544242 -2317.211 -2317.211 0.0069500317 0.0063713239 0.003312697 0.011166074 -2317.211 0 Loop time of 1.12572 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.12564614 -2317.21099813 -2317.21099813 Force two-norm initial, final = 18.2076 7.24136e-05 Force max component initial, final = 17.152 1.6559e-05 Final line search alpha, max atom move = 1 1.6559e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77595 | 0.77595 | 0.77595 | 0.0 | 68.93 Neigh | 0.21463 | 0.21463 | 0.21463 | 0.0 | 19.07 Comm | 0.046907 | 0.046907 | 0.046907 | 0.0 | 4.17 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.05 Other | | 0.08749 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 235 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544242 -2315.9062 -2315.9062 5916.6161 -2374.9112 2378.4337 17746.326 -2315.9062 0 544300 -2316.0089 -2316.0089 130.99558 -265.20719 -382.47417 1040.6681 -2316.0089 0 544400 -2316.0117 -2316.0117 -44.295289 -6.1251732 -34.148432 -92.61226 -2316.0117 0 544500 -2316.0118 -2316.0118 -2.7623071 -1.7232322 -7.640817 1.0771279 -2316.0118 0 544600 -2316.0118 -2316.0118 -2.5120224 -14.70717 -1.1520774 8.3231802 -2316.0118 0 544700 -2316.0118 -2316.0118 0.6245326 -0.28047955 -0.57706627 2.7311436 -2316.0118 0 544800 -2316.0118 -2316.0118 -0.88368181 -2.5661817 0.46599603 -0.55085972 -2316.0118 0 544900 -2316.0118 -2316.0118 0.08281639 -0.11048491 0.01118412 0.34774996 -2316.0118 0 545000 -2316.0118 -2316.0118 0.070119391 0.072522975 0.027527763 0.11030743 -2316.0118 0 545053 -2316.0118 -2316.0118 0.045335132 0.12172308 0.030883994 -0.016601681 -2316.0118 0 Loop time of 1.32015 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.90619601 -2316.01184441 -2316.01184441 Force two-norm initial, final = 20.3315 0.000140717 Force max component initial, final = 19.173 0.000131577 Final line search alpha, max atom move = 1 0.000131577 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90848 | 0.90848 | 0.90848 | 0.0 | 68.82 Neigh | 0.2542 | 0.2542 | 0.2542 | 0.0 | 19.26 Comm | 0.054303 | 0.054303 | 0.054303 | 0.0 | 4.11 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.05 Other | | 0.1023 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 279 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545053 -2314.7309 -2314.7309 5926.5715 -2221.5151 2221.0718 17780.158 -2314.7309 0 545100 -2314.8298 -2314.8298 -593.53314 -269.6112 -1092.2536 -418.73458 -2314.8298 0 545200 -2314.835 -2314.835 20.304964 48.715611 12.842875 -0.64359592 -2314.835 0 545300 -2314.8353 -2314.8353 123.73554 185.4369 69.95093 115.8188 -2314.8353 0 545400 -2314.8353 -2314.8353 1.8684549 -1.8473913 -0.5531823 8.0059384 -2314.8353 0 545500 -2314.8353 -2314.8353 0.62921865 -1.5791133 5.5441705 -2.0774013 -2314.8353 0 545600 -2314.8353 -2314.8353 -0.26507255 -0.02262089 -0.0082301057 -0.76436667 -2314.8353 0 545700 -2314.8353 -2314.8353 0.50635622 0.65135272 0.2832257 0.58449024 -2314.8353 0 545800 -2314.8353 -2314.8353 0.0012335054 -0.016637472 0.018519676 0.0018183117 -2314.8353 0 545900 -2314.8353 -2314.8353 -1.0530795e-06 2.375071e-06 1.6688652e-05 -2.2222962e-05 -2314.8353 0 545956 -2314.8353 -2314.8353 8.139123e-09 -8.1941411e-07 8.2396525e-07 1.9866229e-08 -2314.8353 0 Loop time of 1.34508 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.7309375 -2314.83527489 -2314.83527489 Force two-norm initial, final = 20.3145 2.89945e-09 Force max component initial, final = 19.2168 8.90837e-10 Final line search alpha, max atom move = 1 8.90837e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0089 | 1.0089 | 1.0089 | 0.0 | 75.00 Neigh | 0.17097 | 0.17097 | 0.17097 | 0.0 | 12.71 Comm | 0.052249 | 0.052249 | 0.052249 | 0.0 | 3.88 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.06 Other | | 0.112 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 187 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545956 -2313.6804 -2313.6804 5440.9943 -2002.3042 1946.5898 16378.697 -2313.6804 0 546000 -2313.764 -2313.764 1345.8361 1362.7363 1799.3096 875.46243 -2313.764 0 546100 -2313.7676 -2313.7676 -19.184542 -96.414246 69.405431 -30.544812 -2313.7676 0 546200 -2313.7677 -2313.7677 -5.9709152 8.3038551 -13.499082 -12.717519 -2313.7677 0 546300 -2313.7677 -2313.7677 9.8502896 27.34374 -5.1421762 7.3493055 -2313.7677 0 546400 -2313.7677 -2313.7677 0.34988013 0.25861885 0.36305336 0.42796819 -2313.7677 0 546500 -2313.7677 -2313.7677 -0.68150139 -0.76529668 -1.1529964 -0.12621114 -2313.7677 0 546600 -2313.7677 -2313.7677 0.15845692 0.19699886 -0.072152293 0.35052421 -2313.7677 0 546700 -2313.7677 -2313.7677 0.017946058 0.020373246 0.020799391 0.012665537 -2313.7677 0 546786 -2313.7677 -2313.7677 0.00012684623 4.0378732e-06 0.00044839678 -7.1895969e-05 -2313.7677 0 Loop time of 1.31624 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.68035743 -2313.76767401 -2313.76767401 Force two-norm initial, final = 18.6842 1.24744e-06 Force max component initial, final = 17.7091 4.84971e-07 Final line search alpha, max atom move = 1 4.84971e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92972 | 0.92972 | 0.92972 | 0.0 | 70.63 Neigh | 0.2295 | 0.2295 | 0.2295 | 0.0 | 17.44 Comm | 0.052587 | 0.052587 | 0.052587 | 0.0 | 4.00 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.05 Other | | 0.1036 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 253 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546786 -2312.7882 -2312.7882 4682.6066 -1706.7541 1608.4271 14146.147 -2312.7882 0 546800 -2312.8408 -2312.8408 -462.58615 555.61182 -1248.8902 -694.48005 -2312.8408 0 546900 -2312.8532 -2312.8532 -12.543416 11.38799 45.527969 -94.546206 -2312.8532 0 547000 -2312.8533 -2312.8533 1.0581121 2.5684654 -0.2063232 0.81219418 -2312.8533 0 547100 -2312.8533 -2312.8533 -5.5441974 0.4774868 -7.1250445 -9.9850346 -2312.8533 0 547200 -2312.8533 -2312.8533 -0.22312432 -3.0787555 0.62474955 1.7846329 -2312.8533 0 547300 -2312.8533 -2312.8533 0.24157327 0.11828399 0.41264315 0.19379265 -2312.8533 0 547400 -2312.8533 -2312.8533 0.028926447 0.052076322 -0.021469431 0.056172449 -2312.8533 0 547500 -2312.8533 -2312.8533 0.0020300578 0.0019518493 0.001962199 0.002176125 -2312.8533 0 547600 -2312.8533 -2312.8533 1.6298071e-07 1.7323761e-05 -4.8881517e-06 -1.1946667e-05 -2312.8533 0 547700 -2312.8533 -2312.8533 3.1248673e-07 1.1707806e-07 6.4286451e-07 1.7751761e-07 -2312.8533 0 547710 -2312.8533 -2312.8533 7.9929353e-08 4.272e-08 8.832271e-08 1.0874535e-07 -2312.8533 0 Loop time of 1.39499 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 = -2312.7882073 -2312.85330329 -2312.85330329 Force two-norm initial, final = 16.1182 2.10637e-10 Force max component initial, final = 15.3008 1.17619e-10 Final line search alpha, max atom move = 1 1.17619e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0346 | 1.0346 | 1.0346 | 0.0 | 74.16 Neigh | 0.18951 | 0.18951 | 0.18951 | 0.0 | 13.59 Comm | 0.055051 | 0.055051 | 0.055051 | 0.0 | 3.95 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.06 Other | | 0.1149 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 209 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 : 547710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547710 -2312.0712 -2312.0712 3781.0989 -1394.0246 1278.908 11458.413 -2312.0712 0 547800 -2312.1141 -2312.1141 -54.920284 -51.661041 -58.261005 -54.838805 -2312.1141 0 547900 -2312.1143 -2312.1143 -59.562961 -29.334001 -78.473044 -70.881838 -2312.1143 0 548000 -2312.1143 -2312.1143 -4.2785956 -14.079464 -7.7114769 8.9551543 -2312.1143 0 548100 -2312.1143 -2312.1143 -2.3296483 -3.8203905 -1.4336476 -1.7349069 -2312.1143 0 548200 -2312.1143 -2312.1143 0.44769105 0.28159502 0.82730002 0.23417811 -2312.1143 0 548300 -2312.1143 -2312.1143 -0.00045078936 0.00020416544 -0.0010139394 -0.00054259412 -2312.1143 0 548400 -2312.1143 -2312.1143 -0.00011313081 4.5507561e-05 0.00073369024 -0.0011185902 -2312.1143 0 548500 -2312.1143 -2312.1143 -3.2830267e-07 -3.173357e-07 -2.2832272e-07 -4.3924958e-07 -2312.1143 0 548508 -2312.1143 -2312.1143 8.3263604e-08 1.455773e-07 2.1696252e-10 1.0399655e-07 -2312.1143 0 Loop time of 1.30613 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 = -2312.07121264 -2312.1142674 -2312.1142674 Force two-norm initial, final = 13.0515 2.6237e-10 Force max component initial, final = 12.3977 1.57559e-10 Final line search alpha, max atom move = 1 1.57559e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89248 | 0.89248 | 0.89248 | 0.0 | 68.33 Neigh | 0.22012 | 0.22012 | 0.22012 | 0.0 | 16.85 Comm | 0.050514 | 0.050514 | 0.050514 | 0.0 | 3.87 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.06 Other | | 0.1421 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 241 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548508 -2311.5332 -2311.5332 2818.3702 -1089.2219 936.32448 8608.0081 -2311.5332 0 548600 -2311.5575 -2311.5575 18.900644 58.650259 177.1301 -179.07843 -2311.5575 0 548700 -2311.5577 -2311.5577 -35.119825 -4.575019 -9.805695 -90.97876 -2311.5577 0 548800 -2311.5577 -2311.5577 -7.111677 6.8283127 -19.500839 -8.6625043 -2311.5577 0 548900 -2311.5577 -2311.5577 0.13258794 0.1138428 1.0036652 -0.71974416 -2311.5577 0 549000 -2311.5577 -2311.5577 -0.55957471 -0.95715708 -0.79541671 0.073849664 -2311.5577 0 549100 -2311.5577 -2311.5577 0.065237148 0.07588746 -0.060143055 0.17996704 -2311.5577 0 549200 -2311.5577 -2311.5577 -0.037286117 0.38574252 -0.0031690269 -0.49443184 -2311.5577 0 549300 -2311.5577 -2311.5577 0.001995792 -0.00056434862 -0.014256699 0.020808424 -2311.5577 0 549375 -2311.5577 -2311.5577 -0.007199132 -0.0045952657 -0.016551727 -0.00045040318 -2311.5577 0 Loop time of 1.3173 on 1 procs for 867 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.53319664 -2311.55774539 -2311.55774539 Force two-norm initial, final = 9.80492 1.9048e-05 Force max component initial, final = 9.31613 1.79167e-05 Final line search alpha, max atom move = 1 1.79167e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97169 | 0.97169 | 0.97169 | 0.0 | 73.76 Neigh | 0.18522 | 0.18522 | 0.18522 | 0.0 | 14.06 Comm | 0.051622 | 0.051622 | 0.051622 | 0.0 | 3.92 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.05 Other | | 0.1079 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 204 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549375 -2311.1764 -2311.1764 1933.84 -791.42275 658.26306 5934.6796 -2311.1764 0 549400 -2311.1864 -2311.1864 271.20358 -157.91274 397.7728 573.75069 -2311.1864 0 549500 -2311.1876 -2311.1876 -25.827983 -23.400774 -1.879469 -52.203707 -2311.1876 0 549600 -2311.1876 -2311.1876 -10.673005 -5.5659931 -7.7044037 -18.748619 -2311.1876 0 549700 -2311.1876 -2311.1876 0.98100473 1.2852935 2.1969145 -0.53919377 -2311.1876 0 549792 -2311.1876 -2311.1876 0.0026753344 -0.012537872 0.12854062 -0.10797675 -2311.1876 0 Loop time of 0.699451 on 1 procs for 417 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.1764381 -2311.18763112 -2311.18763112 Force two-norm initial, final = 6.74878 0.000190803 Force max component initial, final = 6.4242 0.000139161 Final line search alpha, max atom move = 1 0.000139161 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46697 | 0.46697 | 0.46697 | 0.0 | 66.76 Neigh | 0.14944 | 0.14944 | 0.14944 | 0.0 | 21.36 Comm | 0.029524 | 0.029524 | 0.029524 | 0.0 | 4.22 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.05 Other | | 0.05309 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 164 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 : 549792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549792 -2311.0002 -2311.0002 958.59942 -247.71031 266.42889 2857.0797 -2311.0002 0 549800 -2311.002 -2311.002 -561.1165 -527.11853 -1398.7679 242.53691 -2311.002 0 549900 -2311.003 -2311.003 7.391768 5.7753209 4.8649037 11.535079 -2311.003 0 550000 -2311.003 -2311.003 2.0180071 -0.81511201 4.5333419 2.3357912 -2311.003 0 550100 -2311.003 -2311.003 3.2775613 1.3769207 4.8740645 3.5816988 -2311.003 0 550200 -2311.003 -2311.003 -0.29547188 -0.065687194 -0.46075306 -0.35997539 -2311.003 0 550300 -2311.003 -2311.003 0.060032143 -0.095007372 0.12764843 0.14745537 -2311.003 0 550400 -2311.003 -2311.003 0.020348779 -0.0065025332 0.0769224 -0.0093735294 -2311.003 0 550500 -2311.003 -2311.003 -0.00036793058 -0.0085642309 -0.011955869 0.019416308 -2311.003 0 550600 -2311.003 -2311.003 -5.6468662e-06 -8.4284787e-06 -3.4492693e-06 -5.0628506e-06 -2311.003 0 550700 -2311.003 -2311.003 -6.3481588e-07 -1.1161624e-06 -3.2634574e-06 2.4751721e-06 -2311.003 0 550750 -2311.003 -2311.003 -8.8350413e-08 -6.3706557e-09 -7.9071999e-08 -1.7960858e-07 -2311.003 0 Loop time of 1.35574 on 1 procs for 958 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.00018278 -2311.00297455 -2311.00297455 Force two-norm initial, final = 3.23531 3.19617e-10 Force max component initial, final = 3.09319 1.94452e-10 Final line search alpha, max atom move = 1 1.94452e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0693 | 1.0693 | 1.0693 | 0.0 | 78.87 Neigh | 0.1148 | 0.1148 | 0.1148 | 0.0 | 8.47 Comm | 0.050946 | 0.050946 | 0.050946 | 0.0 | 3.76 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.06 Other | | 0.1197 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550750 -2311.0027 -2311.0027 -80.723731 -65.649293 -96.565308 -79.956591 -2311.0027 0 550800 -2311.0027 -2311.0027 1.8710964 6.9323212 -5.5165798 4.1975476 -2311.0027 0 550900 -2311.0027 -2311.0027 0.3037095 1.235512 -0.71891167 0.39452823 -2311.0027 0 551000 -2311.0027 -2311.0027 -0.30526517 -0.4808786 -0.17428519 -0.26063171 -2311.0027 0 551100 -2311.0027 -2311.0027 -0.0073251811 0.096870514 -0.031753119 -0.087092938 -2311.0027 0 551200 -2311.0027 -2311.0027 -0.00063724865 -0.00067756868 -0.00097289608 -0.00026128121 -2311.0027 0 551275 -2311.0027 -2311.0027 8.0103715e-06 1.0605373e-05 -1.0737064e-05 2.4162806e-05 -2311.0027 0 Loop time of 0.671632 on 1 procs for 525 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.00271894 -2311.00271971 -2311.00271971 Force two-norm initial, final = 0.153364 3.10806e-08 Force max component initial, final = 0.104553 2.61615e-08 Final line search alpha, max atom move = 1 2.61615e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57448 | 0.57448 | 0.57448 | 0.0 | 85.54 Neigh | 0.0072298 | 0.0072298 | 0.0072298 | 0.0 | 1.08 Comm | 0.02408 | 0.02408 | 0.02408 | 0.0 | 3.59 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.07 Other | | 0.06528 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59535 ave 59535 max 59535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59535 Ave neighs/atom = 513.233 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 : 551275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551275 -2311.185 -2311.185 -907.10192 401.32217 -343.72416 -2778.9038 -2311.185 0 551300 -2311.1874 -2311.1874 -257.91391 -584.14733 -152.31025 -37.284171 -2311.1874 0 551400 -2311.1877 -2311.1877 21.526506 6.7697298 38.370806 19.438982 -2311.1877 0 551500 -2311.1877 -2311.1877 0.76782865 -12.189227 0.83721501 13.655498 -2311.1877 0 551600 -2311.1877 -2311.1877 0.65187018 -0.48395869 4.5365709 -2.0970017 -2311.1877 0 551680 -2311.1877 -2311.1877 0.52327985 0.97987724 0.40898603 0.18097629 -2311.1877 0 Loop time of 0.666621 on 1 procs for 405 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.18503671 -2311.18768053 -2311.18768053 Force two-norm initial, final = 3.17147 0.00120995 Force max component initial, final = 3.00876 0.00106084 Final line search alpha, max atom move = 1 0.00106084 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44392 | 0.44392 | 0.44392 | 0.0 | 66.59 Neigh | 0.14359 | 0.14359 | 0.14359 | 0.0 | 21.54 Comm | 0.028079 | 0.028079 | 0.028079 | 0.0 | 4.21 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.05 Other | | 0.05058 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551680 -2311.5472 -2311.5472 -1810.1661 714.59901 -591.30178 -5553.7954 -2311.5472 0 551700 -2311.5564 -2311.5564 -279.44308 -249.30768 150.36952 -739.39108 -2311.5564 0 551800 -2311.5577 -2311.5577 19.998327 72.200601 -19.90167 7.6960488 -2311.5577 0 551900 -2311.5577 -2311.5577 -0.82959393 -0.65353681 -1.6429928 -0.19225218 -2311.5577 0 552000 -2311.5577 -2311.5577 1.8732474 -0.36800237 4.0576324 1.9301121 -2311.5577 0 552100 -2311.5577 -2311.5577 -0.55360968 -0.064082135 -1.2130212 -0.38372573 -2311.5577 0 552200 -2311.5577 -2311.5577 -0.16852393 -0.24120008 -0.10618522 -0.1581865 -2311.5577 0 552300 -2311.5577 -2311.5577 -0.00061607905 -0.0038602381 -0.0012649419 0.0032769429 -2311.5577 0 552400 -2311.5577 -2311.5577 -0.00022098471 -0.00025285795 -0.0002564667 -0.00015362948 -2311.5577 0 552500 -2311.5577 -2311.5577 -2.5844327e-07 -4.2268167e-07 -4.6775267e-07 1.1510452e-07 -2311.5577 0 552544 -2311.5577 -2311.5577 -4.6346616e-08 6.2818031e-08 -6.6159152e-08 -1.3569873e-07 -2311.5577 0 Loop time of 1.29272 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.54717134 -2311.55774577 -2311.55774577 Force two-norm initial, final = 6.31064 1.93199e-10 Force max component initial, final = 6.01276 1.46914e-10 Final line search alpha, max atom move = 1 1.46914e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94809 | 0.94809 | 0.94809 | 0.0 | 73.34 Neigh | 0.18472 | 0.18472 | 0.18472 | 0.0 | 14.29 Comm | 0.051212 | 0.051212 | 0.051212 | 0.0 | 3.96 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.06 Other | | 0.1077 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 204 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552544 -2312.0898 -2312.0898 -2597.0522 984.57599 -848.12393 -7927.6087 -2312.0898 0 552600 -2312.1121 -2312.1121 -457.49734 -1113.1081 -334.19255 74.808638 -2312.1121 0 552700 -2312.1128 -2312.1128 28.454865 96.492184 -42.321055 31.193466 -2312.1128 0 552800 -2312.1128 -2312.1128 -3.8507642 -2.408925 -0.54336982 -8.5999979 -2312.1128 0 552900 -2312.1128 -2312.1128 -3.8841532 -2.5374591 -8.2509734 -0.86402703 -2312.1128 0 553000 -2312.1128 -2312.1128 -0.46957666 2.2867544 -0.54513215 -3.1503522 -2312.1128 0 553100 -2312.1128 -2312.1128 -0.063912922 -0.064474389 -0.091072232 -0.036192143 -2312.1128 0 553200 -2312.1128 -2312.1128 -5.2705248e-05 2.8861402e-05 -0.00013034011 -5.6637035e-05 -2312.1128 0 553278 -2312.1128 -2312.1128 -1.3749973e-07 7.212471e-07 1.7555859e-06 -2.8893322e-06 -2312.1128 0 Loop time of 1.09406 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 = -2312.08977932 -2312.11280788 -2312.11280788 Force two-norm initial, final = 9.02361 6.98647e-09 Force max component initial, final = 8.58153 3.12769e-09 Final line search alpha, max atom move = 1 3.12769e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80724 | 0.80724 | 0.80724 | 0.0 | 73.78 Neigh | 0.15144 | 0.15144 | 0.15144 | 0.0 | 13.84 Comm | 0.043154 | 0.043154 | 0.043154 | 0.0 | 3.94 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.06 Other | | 0.09146 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553278 -2312.8109 -2312.8109 -3442.7336 1162.8538 -1153.1891 -10337.866 -2312.8109 0 553300 -2312.8463 -2312.8463 -217.92174 -322.76462 -227.62466 -103.37594 -2312.8463 0 553400 -2312.8508 -2312.8508 244.98631 103.51451 372.93309 258.51132 -2312.8508 0 553500 -2312.8508 -2312.8508 -23.788254 -29.14301 2.58625 -44.808001 -2312.8508 0 553600 -2312.8509 -2312.8509 -8.8919501 22.931962 -29.956148 -19.651665 -2312.8509 0 553700 -2312.8509 -2312.8509 -0.70520111 -1.8250693 -0.88831846 0.59778446 -2312.8509 0 553800 -2312.8509 -2312.8509 0.77994638 0.18520146 0.90756285 1.2470748 -2312.8509 0 553802 -2312.8509 -2312.8509 -0.54064777 -0.40599871 -1.1230923 -0.092852322 -2312.8509 0 Loop time of 0.903422 on 1 procs for 524 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.81092394 -2312.85085486 -2312.85085486 Force two-norm initial, final = 11.7587 0.00143948 Force max component initial, final = 11.1883 0.00121519 Final line search alpha, max atom move = 1 0.00121519 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57529 | 0.57529 | 0.57529 | 0.0 | 63.68 Neigh | 0.22291 | 0.22291 | 0.22291 | 0.0 | 24.67 Comm | 0.038844 | 0.038844 | 0.038844 | 0.0 | 4.30 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.05 Other | | 0.0658 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 248 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553802 -2313.7053 -2313.7053 -4046.98 1552.5911 -1316.7217 -12376.809 -2313.7053 0 553900 -2313.7632 -2313.7632 -89.676064 -223.10929 -657.83493 611.91603 -2313.7632 0 554000 -2313.7643 -2313.7643 -23.861723 -30.137174 -14.278478 -27.169518 -2313.7643 0 554100 -2313.7643 -2313.7643 12.180893 7.1175285 11.198701 18.22645 -2313.7643 0 554200 -2313.7643 -2313.7643 -12.451505 -3.9043865 1.315159 -34.765287 -2313.7643 0 554300 -2313.7643 -2313.7643 -1.4621279 2.2492491 -0.24452609 -6.3911066 -2313.7643 0 554400 -2313.7643 -2313.7643 0.24756516 0.42934585 -0.075079877 0.38842951 -2313.7643 0 554500 -2313.7643 -2313.7643 -0.14404637 0.79271908 -0.10436141 -1.1204968 -2313.7643 0 554600 -2313.7643 -2313.7643 0.068520639 0.091367015 0.043636471 0.070558433 -2313.7643 0 554700 -2313.7643 -2313.7643 0.0020249864 0.00053729106 0.0021998042 0.0033378639 -2313.7643 0 554800 -2313.7643 -2313.7643 3.9653379e-05 3.410237e-05 3.0279922e-05 5.4577846e-05 -2313.7643 0 554900 -2313.7643 -2313.7643 -9.0603188e-08 -1.9093834e-06 1.3948269e-06 2.4274694e-07 -2313.7643 0 554965 -2313.7643 -2313.7643 -8.4307084e-08 -3.3368701e-07 2.0003621e-07 -1.1927046e-07 -2313.7643 0 Loop time of 1.78614 on 1 procs for 1163 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.7052694 -2313.76434941 -2313.76434941 Force two-norm initial, final = 14.101 5.06477e-10 Force max component initial, final = 13.3914 3.60904e-10 Final line search alpha, max atom move = 1 3.60904e-10 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2739 | 1.2739 | 1.2739 | 0.0 | 71.32 Neigh | 0.29444 | 0.29444 | 0.29444 | 0.0 | 16.48 Comm | 0.072126 | 0.072126 | 0.072126 | 0.0 | 4.04 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.06 Other | | 0.1444 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 328 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554965 -2314.7529 -2314.7529 -4681.8467 1715.2581 -1589.5665 -14171.232 -2314.7529 0 555000 -2314.8265 -2314.8265 -350.36766 91.246625 675.99498 -1818.3446 -2314.8265 0 555100 -2314.8315 -2314.8315 -21.848971 -72.574966 -45.706862 52.734914 -2314.8315 0 555200 -2314.8316 -2314.8316 -16.957565 -41.088318 14.249298 -24.033676 -2314.8316 0 555300 -2314.8316 -2314.8316 1.0340481 9.297157 -2.1106632 -4.0843496 -2314.8316 0 555400 -2314.8316 -2314.8316 -0.21993396 -0.75150761 -0.75483044 0.84653618 -2314.8316 0 555500 -2314.8316 -2314.8316 1.0102797 0.62116674 0.74235042 1.6673221 -2314.8316 0 555600 -2314.8316 -2314.8316 -0.51418926 0.15366538 -1.5035847 -0.19264848 -2314.8316 0 555700 -2314.8316 -2314.8316 0.050692567 -0.061104322 0.0083294108 0.20485261 -2314.8316 0 555800 -2314.8316 -2314.8316 -0.019963398 -0.016652565 -0.039606894 -0.0036307349 -2314.8316 0 555900 -2314.8316 -2314.8316 -8.5522737e-05 -8.3756462e-05 -6.6822353e-05 -0.00010598939 -2314.8316 0 555910 -2314.8316 -2314.8316 3.5188656e-06 -1.1644072e-05 8.6888715e-06 1.3511797e-05 -2314.8316 0 Loop time of 1.40754 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.75290505 -2314.83161996 -2314.83161996 Force two-norm initial, final = 16.1473 2.54649e-08 Force max component initial, final = 15.328 1.46153e-08 Final line search alpha, max atom move = 1 1.46153e-08 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0377 | 1.0377 | 1.0377 | 0.0 | 73.72 Neigh | 0.19299 | 0.19299 | 0.19299 | 0.0 | 13.71 Comm | 0.055904 | 0.055904 | 0.055904 | 0.0 | 3.97 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.06 Other | | 0.12 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 214 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 : 555910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555910 -2315.914 -2315.914 -5177.1927 1789.9003 -1866.5322 -15454.946 -2315.914 0 556000 -2316.0072 -2316.0072 -65.056934 -259.00279 27.722474 36.109509 -2316.0072 0 556100 -2316.008 -2316.008 15.220026 -4.2127981 36.438818 13.434059 -2316.008 0 556200 -2316.008 -2316.008 -5.9422715 -15.734056 -15.705529 13.61277 -2316.008 0 556300 -2316.008 -2316.008 -0.14575997 -3.5555611 -0.79115478 3.9094359 -2316.008 0 556400 -2316.008 -2316.008 0.28962828 0.31557874 0.51653968 0.036766404 -2316.008 0 556500 -2316.008 -2316.008 0.13126675 0.17577533 0.2634527 -0.045427781 -2316.008 0 556527 -2316.008 -2316.008 -0.13717354 -0.28133047 -0.16229591 0.03210576 -2316.008 0 Loop time of 1.06144 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.91404062 -2316.00803337 -2316.00803337 Force two-norm initial, final = 17.6075 0.000355285 Force max component initial, final = 16.7104 0.000304031 Final line search alpha, max atom move = 1 0.000304031 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.677 | 0.677 | 0.677 | 0.0 | 63.78 Neigh | 0.25912 | 0.25912 | 0.25912 | 0.0 | 24.41 Comm | 0.046333 | 0.046333 | 0.046333 | 0.0 | 4.37 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.05 Other | | 0.07831 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 286 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556527 -2317.1131 -2317.1131 -5151.8859 1877.2161 -2006.7062 -15326.167 -2317.1131 0 556600 -2317.2063 -2317.2063 126.15533 862.97521 339.07643 -823.58566 -2317.2063 0 556700 -2317.2085 -2317.2085 58.541361 57.907648 78.211681 39.504754 -2317.2085 0 556800 -2317.2085 -2317.2085 5.241306 2.2338095 11.078383 2.4117256 -2317.2085 0 556900 -2317.2085 -2317.2085 -0.8595869 0.51418165 2.2346254 -5.3275678 -2317.2085 0 557000 -2317.2085 -2317.2085 3.6433991 -3.4580589 8.2959985 6.0922577 -2317.2085 0 557100 -2317.2085 -2317.2085 0.050857533 0.049120213 0.082146025 0.021306361 -2317.2085 0 557200 -2317.2085 -2317.2085 0.0055434176 0.0034845573 0.008112588 0.0050331076 -2317.2085 0 557300 -2317.2085 -2317.2085 -5.4228548e-06 -8.8185225e-05 -2.395608e-06 7.4312268e-05 -2317.2085 0 557400 -2317.2085 -2317.2085 7.8208386e-08 7.7927669e-08 -4.6549144e-07 6.2218893e-07 -2317.2085 0 557423 -2317.2085 -2317.2085 4.9536587e-10 8.4161731e-09 2.1183513e-08 -2.8113589e-08 -2317.2085 0 Loop time of 1.36121 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.11314836 -2317.20852773 -2317.20852773 Force two-norm initial, final = 17.5149 1.3549e-10 Force max component initial, final = 16.5647 3.03873e-11 Final line search alpha, max atom move = 1 3.03873e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9772 | 0.9772 | 0.9772 | 0.0 | 71.79 Neigh | 0.21457 | 0.21457 | 0.21457 | 0.0 | 15.76 Comm | 0.05563 | 0.05563 | 0.05563 | 0.0 | 4.09 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.06 Other | | 0.1129 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 240 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557423 -2318.2152 -2318.2152 -4673.2681 1810.2526 -2068.1142 -13761.943 -2318.2152 0 557500 -2318.2922 -2318.2922 454.50907 762.29054 326.86219 274.37447 -2318.2922 0 557600 -2318.293 -2318.293 -15.565292 -18.681165 -23.074842 -4.9398678 -2318.293 0 557700 -2318.293 -2318.293 -5.6751335 1.9579583 3.3815382 -22.364897 -2318.293 0 557800 -2318.293 -2318.293 9.908278 10.736375 0.19965074 18.788808 -2318.293 0 557900 -2318.293 -2318.293 -0.17367371 -0.17190962 -0.14936564 -0.19974586 -2318.293 0 558000 -2318.293 -2318.293 -0.012763957 -0.015771925 -0.013232306 -0.0092876413 -2318.293 0 558100 -2318.293 -2318.293 0.00018073804 0.00070440363 0.002740028 -0.0029022175 -2318.293 0 558195 -2318.293 -2318.293 1.1116467e-05 4.3258831e-05 4.385593e-05 -5.376536e-05 -2318.293 0 Loop time of 1.19519 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 = -2318.21520278 -2318.29302801 -2318.29302801 Force two-norm initial, final = 15.7882 8.9634e-08 Force max component initial, final = 14.8684 5.8092e-08 Final line search alpha, max atom move = 1 5.8092e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83837 | 0.83837 | 0.83837 | 0.0 | 70.15 Neigh | 0.20981 | 0.20981 | 0.20981 | 0.0 | 17.55 Comm | 0.049245 | 0.049245 | 0.049245 | 0.0 | 4.12 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.05 Other | | 0.09698 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 234 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558195 -2319.0323 -2319.0323 -3397.7739 1624.5337 -1854.3128 -9963.5427 -2319.0323 0 558200 -2319.0596 -2319.0596 -625.37134 2193.5309 -1889.9273 -2179.7176 -2319.0596 0 558300 -2319.0727 -2319.0727 -52.55163 -120.31128 -51.84917 14.505556 -2319.0727 0 558400 -2319.0728 -2319.0728 1.8032713 11.810436 -4.976815 -1.4238076 -2319.0728 0 558500 -2319.0728 -2319.0728 -3.9069321 -6.0470887 -3.9253649 -1.7483426 -2319.0728 0 558600 -2319.0728 -2319.0728 -1.4859234 -2.5338551 -0.42490495 -1.4990102 -2319.0728 0 558700 -2319.0728 -2319.0728 -0.35536941 -0.30017693 0.43186518 -1.1977965 -2319.0728 0 558800 -2319.0728 -2319.0728 0.034416288 -0.042043591 0.06211235 0.083180105 -2319.0728 0 558858 -2319.0728 -2319.0728 0.0058436971 0.0027024803 0.013365674 0.0014629365 -2319.0728 0 Loop time of 1.03513 on 1 procs for 663 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.03230978 -2319.07281822 -2319.07281822 Force two-norm initial, final = 11.5445 1.55019e-05 Force max component initial, final = 10.761 1.44333e-05 Final line search alpha, max atom move = 1 1.44333e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72443 | 0.72443 | 0.72443 | 0.0 | 69.99 Neigh | 0.18501 | 0.18501 | 0.18501 | 0.0 | 17.87 Comm | 0.04242 | 0.04242 | 0.04242 | 0.0 | 4.10 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.06 Other | | 0.08251 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 206 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558858 -2319.348 -2319.348 -1191.8307 1414.3499 -1339.9561 -3649.886 -2319.348 0 558900 -2319.3533 -2319.3533 -492.21541 -591.33252 -422.95115 -462.36254 -2319.3533 0 559000 -2319.3535 -2319.3535 -2.7218126 -1.1003279 4.0648151 -11.129925 -2319.3535 0 559100 -2319.3535 -2319.3535 -3.3003611 0.93289312 -0.77167523 -10.062301 -2319.3535 0 559200 -2319.3535 -2319.3535 1.1557862 1.4365098 -0.93619953 2.9670482 -2319.3535 0 559300 -2319.3535 -2319.3535 -0.012341388 -0.013242259 -0.020263608 -0.0035182981 -2319.3535 0 559400 -2319.3535 -2319.3535 0.00027350782 -0.0020980148 0.0039586347 -0.0010400965 -2319.3535 0 559500 -2319.3535 -2319.3535 0.00024622676 -0.00017087977 0.00052550166 0.0003840584 -2319.3535 0 559532 -2319.3535 -2319.3535 5.0335656e-05 -6.8568638e-05 0.00010371317 0.00011586243 -2319.3535 0 Loop time of 0.986225 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.34799285 -2319.3535341 -2319.3535341 Force two-norm initial, final = 4.62876 1.85959e-07 Force max component initial, final = 3.94109 1.2511e-07 Final line search alpha, max atom move = 1 1.2511e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7333 | 0.7333 | 0.7333 | 0.0 | 74.35 Neigh | 0.12926 | 0.12926 | 0.12926 | 0.0 | 13.11 Comm | 0.03916 | 0.03916 | 0.03916 | 0.0 | 3.97 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.06 Other | | 0.0838 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559532 -2319.0254 -2319.0254 1509.4049 908.04076 -629.47998 4249.6539 -2319.0254 0 559600 -2319.032 -2319.032 69.610138 207.91613 -18.379864 19.294145 -2319.032 0 559700 -2319.0321 -2319.0321 7.9821608 -1.1846354 24.919188 0.21192955 -2319.0321 0 559800 -2319.0321 -2319.0321 1.983854 5.1262906 -1.9881234 2.8133949 -2319.0321 0 559900 -2319.0321 -2319.0321 -4.3136195 -4.8783556 -2.5278148 -5.5346882 -2319.0321 0 560000 -2319.0321 -2319.0321 0.28347386 0.34236721 -0.13082307 0.63887745 -2319.0321 0 560100 -2319.0321 -2319.0321 0.12002608 0.18133605 0.073175284 0.10556692 -2319.0321 0 560200 -2319.0321 -2319.0321 -0.0033344453 0.0050830678 -0.007995289 -0.0070911148 -2319.0321 0 560300 -2319.0321 -2319.0321 -0.0065169066 -0.0046336309 -0.0077435944 -0.0071734944 -2319.0321 0 560369 -2319.0321 -2319.0321 -3.2448342e-05 1.0899219e-05 -5.7180256e-05 -5.1063987e-05 -2319.0321 0 Loop time of 1.20342 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.02537354 -2319.0321436 -2319.0321436 Force two-norm initial, final = 4.93899 1.27095e-07 Force max component initial, final = 4.58835 6.17448e-08 Final line search alpha, max atom move = 1 6.17448e-08 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91335 | 0.91335 | 0.91335 | 0.0 | 75.90 Neigh | 0.1386 | 0.1386 | 0.1386 | 0.0 | 11.52 Comm | 0.046794 | 0.046794 | 0.046794 | 0.0 | 3.89 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.06 Other | | 0.1038 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 154 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560369 -2318.1114 -2318.1114 4229.6116 377.86275 141.58263 12169.389 -2318.1114 0 560400 -2318.159 -2318.159 731.74516 957.19802 -49.719836 1287.7573 -2318.159 0 560500 -2318.1635 -2318.1635 -302.02457 -235.38451 -631.94251 -38.746688 -2318.1635 0 560600 -2318.1639 -2318.1639 -2.4021763 2.444031 -2.1782451 -7.4723148 -2318.1639 0 560700 -2318.1639 -2318.1639 -0.86582291 -2.7257797 6.2764463 -6.1481354 -2318.1639 0 560800 -2318.1639 -2318.1639 0.30490139 0.39425984 -1.130344 1.6507883 -2318.1639 0 560900 -2318.1639 -2318.1639 0.0057015108 0.48416799 -0.59533505 0.1282716 -2318.1639 0 561000 -2318.1639 -2318.1639 -0.081006918 -0.087372789 0.01185153 -0.1674995 -2318.1639 0 561100 -2318.1639 -2318.1639 0.0026052071 0.01087727 0.0066707503 -0.0097323987 -2318.1639 0 561160 -2318.1639 -2318.1639 0.059989128 0.044565725 0.09145704 0.043944619 -2318.1639 0 Loop time of 1.23296 on 1 procs for 791 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.11138057 -2318.1639133 -2318.1639133 Force two-norm initial, final = 13.7292 0.000120142 Force max component initial, final = 13.1405 9.87793e-05 Final line search alpha, max atom move = 1 9.87793e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86078 | 0.86078 | 0.86078 | 0.0 | 69.81 Neigh | 0.22222 | 0.22222 | 0.22222 | 0.0 | 18.02 Comm | 0.050849 | 0.050849 | 0.050849 | 0.0 | 4.12 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.05 Other | | 0.09827 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 248 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561160 -2316.8178 -2316.8178 6157.1707 -420.43175 738.16139 18153.782 -2316.8178 0 561200 -2316.9229 -2316.9229 -105.72328 -297.93074 -1997.3726 1978.1335 -2316.9229 0 561300 -2316.9283 -2316.9283 -55.992069 405.37835 -127.99673 -445.35782 -2316.9283 0 561400 -2316.9284 -2316.9284 -64.168025 -25.504964 -101.33482 -65.664295 -2316.9284 0 561500 -2316.9284 -2316.9284 26.382375 29.372142 19.706041 30.068942 -2316.9284 0 561600 -2316.9284 -2316.9284 -0.24913146 -0.65889472 1.8675285 -1.9560282 -2316.9284 0 561700 -2316.9284 -2316.9284 -0.051624495 -0.066920488 -0.037502492 -0.050450506 -2316.9284 0 561800 -2316.9284 -2316.9284 0.0024008952 -0.0048599637 -0.0013026709 0.01336532 -2316.9284 0 561832 -2316.9284 -2316.9284 -0.00046640668 -0.000508721 -0.00043287503 -0.000457624 -2316.9284 0 Loop time of 1.07224 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.81778925 -2316.92844585 -2316.92844585 Force two-norm initial, final = 20.4781 1.06777e-06 Force max component initial, final = 19.6076 5.49739e-07 Final line search alpha, max atom move = 1 5.49739e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73238 | 0.73238 | 0.73238 | 0.0 | 68.30 Neigh | 0.20893 | 0.20893 | 0.20893 | 0.0 | 19.49 Comm | 0.045269 | 0.045269 | 0.045269 | 0.0 | 4.22 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.05 Other | | 0.08496 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 233 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561832 -2315.382 -2315.382 7185.481 -804.20418 1078.551 21282.096 -2315.382 0 561900 -2315.526 -2315.526 -381.27211 -94.895439 -858.75826 -190.16262 -2315.526 0 562000 -2315.5289 -2315.5289 43.781694 14.435598 77.862729 39.046755 -2315.5289 0 562100 -2315.5289 -2315.5289 3.1367307 5.1651822 0.62020312 3.6248069 -2315.5289 0 562200 -2315.5289 -2315.5289 -4.3905392 -4.7987926 -9.3866607 1.0138357 -2315.5289 0 562300 -2315.5289 -2315.5289 0.94556658 0.37560415 1.2829141 1.1781815 -2315.5289 0 562400 -2315.5289 -2315.5289 -0.1037274 0.018649356 1.1706399 -1.5004715 -2315.5289 0 562500 -2315.5289 -2315.5289 -0.30182679 0.022847597 -0.20979101 -0.71853696 -2315.5289 0 562600 -2315.5289 -2315.5289 0.24078743 0.58446524 -0.011320291 0.14921733 -2315.5289 0 562700 -2315.5289 -2315.5289 0.057616708 0.050951674 0.17246141 -0.050562956 -2315.5289 0 562800 -2315.5289 -2315.5289 0.00055403891 -0.016834119 0.022446601 -0.003950365 -2315.5289 0 562900 -2315.5289 -2315.5289 1.185935e-05 -0.0001917512 -0.00017320485 0.0004005341 -2315.5289 0 563000 -2315.5289 -2315.5289 1.5606731e-07 -3.14804e-07 2.8190136e-07 5.0110457e-07 -2315.5289 0 563031 -2315.5289 -2315.5289 -3.264168e-07 1.6441314e-07 -7.4554057e-07 -3.9812297e-07 -2315.5289 0 Loop time of 1.75342 on 1 procs for 1199 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.38198558 -2315.52894514 -2315.52894514 Force two-norm initial, final = 24.0167 1.36513e-09 Force max component initial, final = 22.9951 8.05865e-10 Final line search alpha, max atom move = 1 8.05865e-10 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3084 | 1.3084 | 1.3084 | 0.0 | 74.62 Neigh | 0.22213 | 0.22213 | 0.22213 | 0.0 | 12.67 Comm | 0.070088 | 0.070088 | 0.070088 | 0.0 | 4.00 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.06 Other | | 0.1515 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 247 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563031 -2313.9716 -2313.9716 7242.3789 -1295.0223 1189.1526 21833.006 -2313.9716 0 563100 -2314.1212 -2314.1212 -128.06876 267.94141 -121.69217 -530.45552 -2314.1212 0 563200 -2314.1234 -2314.1234 69.309463 -64.094507 -91.659552 363.68245 -2314.1234 0 563300 -2314.1236 -2314.1236 24.275832 36.134128 -28.225278 64.918648 -2314.1236 0 563400 -2314.1236 -2314.1236 -1.5470501 -1.0874652 -1.2356509 -2.3180343 -2314.1236 0 563500 -2314.1236 -2314.1236 -0.53699412 -0.79758632 -1.4137264 0.60033035 -2314.1236 0 563600 -2314.1236 -2314.1236 -1.0112685 0.49401918 -1.1252913 -2.4025334 -2314.1236 0 563657 -2314.1236 -2314.1236 -0.16127022 0.27628108 -0.18218795 -0.57790379 -2314.1236 0 Loop time of 1.05001 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.97161702 -2314.1236135 -2314.1236135 Force two-norm initial, final = 24.6595 0.000972201 Force max component initial, final = 23.601 0.000624669 Final line search alpha, max atom move = 1 0.000624669 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68682 | 0.68682 | 0.68682 | 0.0 | 65.41 Neigh | 0.23834 | 0.23834 | 0.23834 | 0.0 | 22.70 Comm | 0.045142 | 0.045142 | 0.045142 | 0.0 | 4.30 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.05 Other | | 0.07909 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59622 ave 59622 max 59622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59622 Ave neighs/atom = 513.983 Neighbor list builds = 265 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563657 -2313.5093 -2313.5093 2903.5076 653.46906 -748.38248 8805.4361 -2313.5093 0 563700 -2313.5343 -2313.5343 -74.236838 -417.54218 -105.24952 300.08119 -2313.5343 0 563800 -2313.5353 -2313.5353 -0.93743 -1.2052006 5.5268588 -7.1339483 -2313.5353 0 563900 -2313.5355 -2313.5355 7.6386119 13.157088 13.252571 -3.4938232 -2313.5355 0 564000 -2313.5355 -2313.5355 -6.2755437 -1.1501247 -2.6208835 -15.055623 -2313.5355 0 564100 -2313.5355 -2313.5355 -0.1234321 -0.4060374 0.33428282 -0.29854172 -2313.5355 0 564200 -2313.5355 -2313.5355 -0.0093391422 -0.065420252 0.046027884 -0.0086250595 -2313.5355 0 564300 -2313.5355 -2313.5355 0.0017911112 0.0046828765 -0.0034704858 0.0041609429 -2313.5355 0 564400 -2313.5355 -2313.5355 -2.7173871e-05 -1.9124211e-05 -3.3237601e-05 -2.91598e-05 -2313.5355 0 564440 -2313.5355 -2313.5355 -2.9348122e-07 -1.6300083e-07 -3.3623824e-07 -3.8120458e-07 -2313.5355 0 Loop time of 1.18927 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.50928021 -2313.53547818 -2313.53547818 Force two-norm initial, final = 9.96852 6.08696e-10 Force max component initial, final = 9.52299 4.12261e-10 Final line search alpha, max atom move = 1 4.12261e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86148 | 0.86148 | 0.86148 | 0.0 | 72.44 Neigh | 0.18069 | 0.18069 | 0.18069 | 0.0 | 15.19 Comm | 0.047889 | 0.047889 | 0.047889 | 0.0 | 4.03 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.05 Other | | 0.09842 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59614 ave 59614 max 59614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59614 Ave neighs/atom = 513.914 Neighbor list builds = 201 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564440 -2312.0706 -2312.0706 6961.613 -1403.6402 913.45608 21375.023 -2312.0706 0 564500 -2312.2061 -2312.2061 222.06081 1393.1955 -716.78877 -10.224331 -2312.2061 0 564600 -2312.2119 -2312.2119 92.584752 104.52309 110.81658 62.414588 -2312.2119 0 564700 -2312.212 -2312.212 -0.30908718 1.7646109 -12.861474 10.169601 -2312.212 0 564800 -2312.212 -2312.212 -0.10943485 -0.89469036 0.82559649 -0.2592107 -2312.212 0 564900 -2312.212 -2312.212 -0.034379495 -0.58581333 -0.10907514 0.59174999 -2312.212 0 565000 -2312.212 -2312.212 0.15499499 0.40081765 0.52118739 -0.45702008 -2312.212 0 565100 -2312.212 -2312.212 -0.054000523 -0.27513793 -0.57067928 0.68381564 -2312.212 0 565195 -2312.212 -2312.212 0.022412048 -0.19666498 0.047213851 0.21668728 -2312.212 0 Loop time of 1.17972 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 = -2312.07063992 -2312.21204052 -2312.21204052 Force two-norm initial, final = 24.1075 0.000449326 Force max component initial, final = 23.1216 0.000234386 Final line search alpha, max atom move = 1 0.000234386 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82735 | 0.82735 | 0.82735 | 0.0 | 70.13 Neigh | 0.20807 | 0.20807 | 0.20807 | 0.0 | 17.64 Comm | 0.048595 | 0.048595 | 0.048595 | 0.0 | 4.12 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.05 Other | | 0.09494 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 Neighbor list builds = 231 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565195 -2310.9445 -2310.9445 6055.0068 -1463.5403 817.24403 18811.317 -2310.9445 0 565200 -2311.0135 -2311.0135 -11784.322 -11704.135 -9756.2715 -13892.561 -2311.0135 0 565300 -2311.0554 -2311.0554 -262.76803 -834.5403 -22.667752 68.903955 -2311.0554 0 565400 -2311.0556 -2311.0556 -21.617301 17.400729 -59.379626 -22.873006 -2311.0556 0 565500 -2311.0556 -2311.0556 -0.89524626 -1.1162093 0.20156258 -1.7710921 -2311.0556 0 565600 -2311.0556 -2311.0556 -0.3505204 2.9936099 -4.1178832 0.072712068 -2311.0556 0 565700 -2311.0556 -2311.0556 0.08635965 -0.31277612 0.25574046 0.3161146 -2311.0556 0 565796 -2311.0556 -2311.0556 0.056412879 -0.12366501 0.29848783 -0.0055841847 -2311.0556 0 Loop time of 0.968452 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.94452108 -2311.0555943 -2311.0555943 Force two-norm initial, final = 21.2355 0.000357625 Force max component initial, final = 20.3581 0.000323156 Final line search alpha, max atom move = 1 0.000323156 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65993 | 0.65993 | 0.65993 | 0.0 | 68.14 Neigh | 0.19278 | 0.19278 | 0.19278 | 0.0 | 19.91 Comm | 0.040127 | 0.040127 | 0.040127 | 0.0 | 4.14 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.06 Other | | 0.07496 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59568 ave 59568 max 59568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59568 Ave neighs/atom = 513.517 Neighbor list builds = 212 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565796 -2310.0007 -2310.0007 5096.3838 -1416.2719 763.58925 15941.834 -2310.0007 0 565800 -2310.0248 -2310.0248 -13510.472 -20477.205 -21400.661 1346.4509 -2310.0248 0 565900 -2310.0803 -2310.0803 -651.7428 -256.09429 -932.60952 -766.52458 -2310.0803 0 566000 -2310.081 -2310.081 6.8656238 5.135519 7.9837448 7.4776077 -2310.081 0 566100 -2310.081 -2310.081 5.3613534 4.5009011 -9.7303279 21.313487 -2310.081 0 566200 -2310.081 -2310.081 0.13635019 -10.936384 -2.9294734 14.274908 -2310.081 0 566300 -2310.081 -2310.081 0.68735362 1.1347951 1.1616497 -0.23438401 -2310.081 0 566400 -2310.081 -2310.081 0.059273963 0.71203614 -0.024008758 -0.5102055 -2310.081 0 566500 -2310.081 -2310.081 -0.05252336 -0.33026162 0.32132896 -0.14863742 -2310.081 0 566600 -2310.081 -2310.081 -0.000912742 0.0063281951 0.0026952623 -0.011761683 -2310.081 0 566700 -2310.081 -2310.081 -0.00016727522 -0.00031317454 -7.3805119e-05 -0.000114846 -2310.081 0 566800 -2310.081 -2310.081 -1.1800665e-07 4.3911506e-07 -1.3528767e-06 5.5974164e-07 -2310.081 0 566888 -2310.081 -2310.081 -5.0874107e-08 -9.4994019e-08 -4.406737e-08 -1.3560931e-08 -2310.081 0 Loop time of 1.59387 on 1 procs for 1092 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.00067543 -2310.0809979 -2310.0809979 Force two-norm initial, final = 18.0124 1.85288e-10 Force max component initial, final = 17.2601 1.02893e-10 Final line search alpha, max atom move = 1 1.02893e-10 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1998 | 1.1998 | 1.1998 | 0.0 | 75.28 Neigh | 0.19457 | 0.19457 | 0.19457 | 0.0 | 12.21 Comm | 0.062036 | 0.062036 | 0.062036 | 0.0 | 3.89 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.06 Other | | 0.1363 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 214 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566888 -2309.2372 -2309.2372 4148.0666 -1193.4558 597.16314 13040.492 -2309.2372 0 566900 -2309.2807 -2309.2807 -64.999376 -286.31711 311.4261 -220.10712 -2309.2807 0 567000 -2309.2912 -2309.2912 4.3950805 24.795089 71.920549 -83.530397 -2309.2912 0 567100 -2309.2912 -2309.2912 -14.176921 -19.282402 -30.228737 6.9803761 -2309.2912 0 567200 -2309.2912 -2309.2912 3.018767 6.6008175 1.5963957 0.85908795 -2309.2912 0 567300 -2309.2912 -2309.2912 -0.087403332 -0.063656278 0.0026127868 -0.20116651 -2309.2912 0 567400 -2309.2912 -2309.2912 -0.71061639 -1.1514641 -1.1412096 0.1608245 -2309.2912 0 567500 -2309.2912 -2309.2912 -0.040069786 -0.12667693 0.126494 -0.12002643 -2309.2912 0 567600 -2309.2912 -2309.2912 -0.0075517198 -0.029109453 0.00064758559 0.0058067086 -2309.2912 0 567700 -2309.2912 -2309.2912 -0.043126505 -0.032758117 -0.047743059 -0.048878339 -2309.2912 0 567716 -2309.2912 -2309.2912 -0.0006709406 0.00042158078 -0.001448889 -0.00098551356 -2309.2912 0 Loop time of 1.25886 on 1 procs for 828 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.23723582 -2309.29124802 -2309.29124802 Force two-norm initial, final = 14.7274 3.3301e-06 Force max component initial, final = 14.1241 1.56973e-06 Final line search alpha, max atom move = 1 1.56973e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90761 | 0.90761 | 0.90761 | 0.0 | 72.10 Neigh | 0.19672 | 0.19672 | 0.19672 | 0.0 | 15.63 Comm | 0.050689 | 0.050689 | 0.050689 | 0.0 | 4.03 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.06 Other | | 0.1029 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 218 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567716 -2308.6511 -2308.6511 3192.6012 -927.13155 464.68993 10040.245 -2308.6511 0 567800 -2308.6827 -2308.6827 215.09088 -530.63171 775.94662 399.95772 -2308.6827 0 567900 -2308.6835 -2308.6835 -34.058915 -54.909601 -53.652123 6.3849794 -2308.6835 0 568000 -2308.6835 -2308.6835 4.127926 -15.236449 -2.3752813 29.995508 -2308.6835 0 568100 -2308.6835 -2308.6835 1.4623424 2.3654904 0.77728931 1.2442475 -2308.6835 0 568200 -2308.6835 -2308.6835 -0.018342929 -0.038509636 -0.066225662 0.049706511 -2308.6835 0 568254 -2308.6835 -2308.6835 -0.012106379 0.020796059 -0.082452997 0.025337801 -2308.6835 0 Loop time of 0.897891 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.6511124 -2308.68347215 -2308.68347215 Force two-norm initial, final = 11.3374 9.76008e-05 Force max component initial, final = 10.878 8.93526e-05 Final line search alpha, max atom move = 1 8.93526e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59084 | 0.59084 | 0.59084 | 0.0 | 65.80 Neigh | 0.20132 | 0.20132 | 0.20132 | 0.0 | 22.42 Comm | 0.037941 | 0.037941 | 0.037941 | 0.0 | 4.23 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.05 Other | | 0.06722 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 223 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568254 -2308.2376 -2308.2376 2160.2268 -856.59992 290.81283 7046.4674 -2308.2376 0 568300 -2308.253 -2308.253 -11.460554 -428.39794 -261.12103 655.13731 -2308.253 0 568400 -2308.2538 -2308.2538 -11.172199 8.7985728 -32.987382 -9.3277865 -2308.2538 0 568500 -2308.2538 -2308.2538 -1.8454872 -7.4060581 -3.2107428 5.0803394 -2308.2538 0 568600 -2308.2538 -2308.2538 -1.1673491 -1.4453149 -0.35953987 -1.6971924 -2308.2538 0 568700 -2308.2538 -2308.2538 -0.016060311 -0.044200477 0.0032225238 -0.00720298 -2308.2538 0 568800 -2308.2538 -2308.2538 0.00012550272 8.348074e-05 7.7508323e-05 0.00021551909 -2308.2538 0 568900 -2308.2538 -2308.2538 1.0338615e-05 1.4408954e-05 1.4713208e-05 1.8936849e-06 -2308.2538 0 568942 -2308.2538 -2308.2538 -3.4092114e-07 1.783305e-09 1.4915594e-06 -2.5161061e-06 -2308.2538 0 Loop time of 1.0332 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.23757865 -2308.25379789 -2308.25379789 Force two-norm initial, final = 7.9781 3.27399e-09 Force max component initial, final = 7.63628 2.7267e-09 Final line search alpha, max atom move = 1 2.7267e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76033 | 0.76033 | 0.76033 | 0.0 | 73.59 Neigh | 0.14465 | 0.14465 | 0.14465 | 0.0 | 14.00 Comm | 0.041062 | 0.041062 | 0.041062 | 0.0 | 3.97 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.06 Other | | 0.08642 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 160 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568942 -2307.9918 -2307.9918 1404.1627 -308.83907 228.09411 4293.2331 -2307.9918 0 569000 -2307.9976 -2307.9976 72.291713 -115.53549 281.67855 50.732082 -2307.9976 0 569100 -2307.9977 -2307.9977 6.4112098 -10.738881 28.86571 1.1068005 -2307.9977 0 569200 -2307.9977 -2307.9977 0.62017119 0.69090004 0.91023041 0.25938314 -2307.9977 0 569300 -2307.9977 -2307.9977 0.1632175 1.4264771 -0.69798694 -0.23883771 -2307.9977 0 569333 -2307.9977 -2307.9977 -0.13934431 -0.15737238 -0.023994615 -0.23666594 -2307.9977 0 Loop time of 0.610588 on 1 procs for 391 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.99180525 -2307.99773355 -2307.99773355 Force two-norm initial, final = 4.83398 0.000499675 Force max component initial, final = 4.65339 0.000256521 Final line search alpha, max atom move = 1 0.000256521 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42887 | 0.42887 | 0.42887 | 0.0 | 70.24 Neigh | 0.10715 | 0.10715 | 0.10715 | 0.0 | 17.55 Comm | 0.025079 | 0.025079 | 0.025079 | 0.0 | 4.11 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.05 Other | | 0.0491 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569333 -2307.9124 -2307.9124 398.72053 -160.88968 49.187461 1307.8638 -2307.9124 0 569400 -2307.913 -2307.913 5.0490086 -8.5775647 31.247888 -7.5232975 -2307.913 0 569500 -2307.913 -2307.913 -2.9981224 -6.6553832 -7.309287 4.9703031 -2307.913 0 569600 -2307.913 -2307.913 0.44793702 -2.9900436 5.2798032 -0.94594851 -2307.913 0 569654 -2307.913 -2307.913 0.0070597831 -0.29478048 0.24355475 0.072405076 -2307.913 0 Loop time of 0.502296 on 1 procs for 321 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.9124004 -2307.91302172 -2307.91302172 Force two-norm initial, final = 1.48589 0.000429971 Force max component initial, final = 1.41774 0.000319557 Final line search alpha, max atom move = 1 0.000319557 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36037 | 0.36037 | 0.36037 | 0.0 | 71.74 Neigh | 0.080976 | 0.080976 | 0.080976 | 0.0 | 16.12 Comm | 0.020135 | 0.020135 | 0.020135 | 0.0 | 4.01 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.06 Other | | 0.04046 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59414 ave 59414 max 59414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59414 Ave neighs/atom = 512.19 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 : 569654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569654 -2307.9979 -2307.9979 -406.96805 168.73571 -61.400504 -1328.2394 -2307.9979 0 569700 -2307.9985 -2307.9985 40.149792 58.375199 3.2505375 58.82364 -2307.9985 0 569800 -2307.9985 -2307.9985 -0.74295377 1.0635924 -0.44525312 -2.8472006 -2307.9985 0 569900 -2307.9985 -2307.9985 1.084608 1.8437785 3.3007861 -1.8907406 -2307.9985 0 570000 -2307.9985 -2307.9985 0.5622131 0.58647692 0.68708989 0.41307249 -2307.9985 0 570100 -2307.9985 -2307.9985 -0.12079439 -0.19379816 -0.085968982 -0.082616025 -2307.9985 0 570109 -2307.9985 -2307.9985 -0.18781632 -0.087780351 -0.28258582 -0.1930828 -2307.9985 0 Loop time of 0.707751 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 = -2307.997898 -2307.99850942 -2307.99850942 Force two-norm initial, final = 1.50549 0.000421252 Force max component initial, final = 1.43987 0.000306327 Final line search alpha, max atom move = 1 0.000306327 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51151 | 0.51151 | 0.51151 | 0.0 | 72.27 Neigh | 0.10949 | 0.10949 | 0.10949 | 0.0 | 15.47 Comm | 0.028467 | 0.028467 | 0.028467 | 0.0 | 4.02 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.06 Other | | 0.05778 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 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 : 570109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570109 -2308.2493 -2308.2493 -1227.2576 445.1398 -143.50431 -3983.4081 -2308.2493 0 570200 -2308.2547 -2308.2547 -45.12923 47.374765 -19.060643 -163.70181 -2308.2547 0 570300 -2308.2548 -2308.2548 -8.8472701 -16.255889 11.606401 -21.892322 -2308.2548 0 570400 -2308.2548 -2308.2548 6.750281 7.7412988 4.4494718 8.0600725 -2308.2548 0 570500 -2308.2548 -2308.2548 1.3246957 3.5124697 0.8406295 -0.37901221 -2308.2548 0 570600 -2308.2548 -2308.2548 -1.4629127 -1.7119364 -0.38467767 -2.2921239 -2308.2548 0 570700 -2308.2548 -2308.2548 0.026598492 0.052795168 -0.06387094 0.090871248 -2308.2548 0 570800 -2308.2548 -2308.2548 0.031819377 0.087626751 0.071998979 -0.064167599 -2308.2548 0 570835 -2308.2548 -2308.2548 -0.0033332115 -0.021761731 -0.010606087 0.022368184 -2308.2548 0 Loop time of 1.17644 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.24926893 -2308.25482774 -2308.25482774 Force two-norm initial, final = 4.50383 3.5836e-05 Force max component initial, final = 4.31806 2.42474e-05 Final line search alpha, max atom move = 1 2.42474e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81147 | 0.81147 | 0.81147 | 0.0 | 68.98 Neigh | 0.22567 | 0.22567 | 0.22567 | 0.0 | 19.18 Comm | 0.047761 | 0.047761 | 0.047761 | 0.0 | 4.06 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.05 Other | | 0.09082 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 246 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570835 -2308.6687 -2308.6687 -2047.9892 722.65224 -276.49797 -6590.1218 -2308.6687 0 570900 -2308.6837 -2308.6837 234.32355 551.80149 275.29722 -124.12805 -2308.6837 0 571000 -2308.6842 -2308.6842 -0.09967243 -7.7148756 21.848463 -14.432604 -2308.6842 0 571100 -2308.6842 -2308.6842 -0.23679598 -1.3681263 1.9316506 -1.2739122 -2308.6842 0 571200 -2308.6842 -2308.6842 -3.5923057 0.19445203 -5.4241145 -5.5472548 -2308.6842 0 571300 -2308.6842 -2308.6842 -0.071490805 0.21992268 0.37557093 -0.80996603 -2308.6842 0 571400 -2308.6842 -2308.6842 -0.0056789361 -0.0088093757 0.0099641889 -0.018191621 -2308.6842 0 571500 -2308.6842 -2308.6842 -0.0097450272 -0.026482043 -0.020562679 0.017809641 -2308.6842 0 571600 -2308.6842 -2308.6842 -0.00066799417 -0.0015701499 0.00030153684 -0.0007353694 -2308.6842 0 571626 -2308.6842 -2308.6842 -7.5945763e-07 5.0703002e-06 4.0689114e-06 -1.1417584e-05 -2308.6842 0 Loop time of 1.19694 on 1 procs for 791 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.66874105 -2308.68418836 -2308.68418836 Force two-norm initial, final = 7.44976 2.64184e-08 Force max component initial, final = 7.14302 1.23755e-08 Final line search alpha, max atom move = 1 1.23755e-08 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88613 | 0.88613 | 0.88613 | 0.0 | 74.03 Neigh | 0.16494 | 0.16494 | 0.16494 | 0.0 | 13.78 Comm | 0.046585 | 0.046585 | 0.046585 | 0.0 | 3.89 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.06 Other | | 0.09844 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 180 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 : 571626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571626 -2309.2606 -2309.2606 -2907.7523 813.9279 -416.64745 -9120.5372 -2309.2606 0 571700 -2309.2903 -2309.2903 234.40793 359.60905 78.03512 265.57961 -2309.2903 0 571800 -2309.2908 -2309.2908 -47.505638 53.110016 -83.534683 -112.09225 -2309.2908 0 571900 -2309.2908 -2309.2908 -0.60901388 -12.709525 11.353657 -0.47117364 -2309.2908 0 572000 -2309.2908 -2309.2908 -0.35910635 3.715607 -0.93640049 -3.8565255 -2309.2908 0 572100 -2309.2908 -2309.2908 1.633588 0.45309622 2.7102014 1.7374665 -2309.2908 0 572200 -2309.2908 -2309.2908 -0.39659619 0.14644533 0.30561909 -1.641853 -2309.2908 0 572300 -2309.2908 -2309.2908 -0.090078781 0.22178202 -0.32887216 -0.1631462 -2309.2908 0 572391 -2309.2908 -2309.2908 -0.13352065 -0.25805705 0.078945273 -0.22145018 -2309.2908 0 Loop time of 1.19534 on 1 procs for 765 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.2605566 -2309.29076694 -2309.29076694 Force two-norm initial, final = 10.294 0.000413523 Force max component initial, final = 9.88402 0.000279584 Final line search alpha, max atom move = 1 0.000279584 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85498 | 0.85498 | 0.85498 | 0.0 | 71.53 Neigh | 0.19699 | 0.19699 | 0.19699 | 0.0 | 16.48 Comm | 0.047575 | 0.047575 | 0.047575 | 0.0 | 3.98 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.06 Other | | 0.09497 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 216 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572391 -2310.0295 -2310.0295 -3682.9816 1021.7341 -519.8277 -11550.851 -2310.0295 0 572400 -2310.0637 -2310.0637 1470.4485 -1381.1057 4901.0716 891.3797 -2310.0637 0 572500 -2310.0788 -2310.0788 -271.46591 384.70809 -703.90175 -495.20408 -2310.0788 0 572600 -2310.079 -2310.079 -20.886437 -9.2071943 -0.7182114 -52.733904 -2310.079 0 572700 -2310.079 -2310.079 -6.1987572 -5.9273583 8.9324559 -21.601369 -2310.079 0 572800 -2310.079 -2310.079 -0.83224574 0.81260887 -2.8026472 -0.50669891 -2310.079 0 572900 -2310.079 -2310.079 0.20108899 1.6658903 -2.5188693 1.456246 -2310.079 0 573000 -2310.079 -2310.079 -0.17256538 -0.57007834 -0.2999367 0.35231889 -2310.079 0 573100 -2310.079 -2310.079 -0.0049013098 0.017095996 -0.031564579 -0.00023534599 -2310.079 0 573200 -2310.079 -2310.079 0.026142936 0.054397775 0.028076316 -0.0040452832 -2310.079 0 573300 -2310.079 -2310.079 0.013523193 0.01088117 0.015361019 0.014327392 -2310.079 0 573400 -2310.079 -2310.079 0.0071346803 0.0043139221 0.0092020256 0.0078880932 -2310.079 0 573500 -2310.079 -2310.079 -7.8787781e-06 -2.4142343e-05 -1.6690993e-05 1.7197001e-05 -2310.079 0 573562 -2310.079 -2310.079 -4.8583384e-07 -4.6972557e-07 -3.4864094e-07 -6.3913502e-07 -2310.079 0 Loop time of 1.76695 on 1 procs for 1171 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.02948436 -2310.07899413 -2310.07899413 Force two-norm initial, final = 13.0382 1.29981e-09 Force max component initial, final = 12.5147 6.92469e-10 Final line search alpha, max atom move = 1 6.92469e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3436 | 1.3436 | 1.3436 | 0.0 | 76.04 Neigh | 0.21007 | 0.21007 | 0.21007 | 0.0 | 11.89 Comm | 0.066601 | 0.066601 | 0.066601 | 0.0 | 3.77 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.06 Other | | 0.1454 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 228 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573562 -2310.9787 -2310.9787 -4518.1907 1100.8042 -722.49047 -13932.886 -2310.9787 0 573600 -2311.0468 -2311.0468 1132.1728 1365.8893 80.28321 1950.3458 -2311.0468 0 573700 -2311.0517 -2311.0517 -99.851633 -159.57058 -122.0218 -17.962525 -2311.0517 0 573800 -2311.0518 -2311.0518 -5.5355813 7.8384465 -15.929349 -8.5158418 -2311.0518 0 573900 -2311.0518 -2311.0518 -16.743167 3.4211461 -21.560726 -32.08992 -2311.0518 0 574000 -2311.0518 -2311.0518 1.1521959 0.11927185 2.4830421 0.85427377 -2311.0518 0 574100 -2311.0518 -2311.0518 0.35167666 -0.26134365 0.82366109 0.49271256 -2311.0518 0 574200 -2311.0518 -2311.0518 0.10951168 -0.045144164 0.30717064 0.066508577 -2311.0518 0 574248 -2311.0518 -2311.0518 0.031786441 -0.097506623 0.163917 0.028948942 -2311.0518 0 Loop time of 1.10786 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 = -2310.97865332 -2311.05183347 -2311.05183347 Force two-norm initial, final = 15.7188 0.000241658 Force max component initial, final = 15.0908 0.00017748 Final line search alpha, max atom move = 1 0.00017748 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76849 | 0.76849 | 0.76849 | 0.0 | 69.37 Neigh | 0.20783 | 0.20783 | 0.20783 | 0.0 | 18.76 Comm | 0.045017 | 0.045017 | 0.045017 | 0.0 | 4.06 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.05 Other | | 0.08579 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 228 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574248 -2312.1076 -2312.1076 -5200.9427 1130.1975 -763.25247 -15969.773 -2312.1076 0 574300 -2312.2018 -2312.2018 201.88888 -73.492827 523.99564 155.16384 -2312.2018 0 574400 -2312.2068 -2312.2068 -216.59822 -291.70046 -170.43022 -187.66398 -2312.2068 0 574500 -2312.2069 -2312.2069 -3.7769842 -1.9198585 -14.097451 4.6863567 -2312.2069 0 574600 -2312.2069 -2312.2069 1.3898679 -2.462414 4.3030492 2.3289684 -2312.2069 0 574700 -2312.2069 -2312.2069 -0.34496694 10.451479 -1.7134654 -9.7729144 -2312.2069 0 574800 -2312.2069 -2312.2069 -0.22294122 -0.37262036 -0.21780067 -0.07840263 -2312.2069 0 574900 -2312.2069 -2312.2069 0.0022771209 -0.00064327343 0.001308358 0.0061662781 -2312.2069 0 575000 -2312.2069 -2312.2069 -0.00023819436 -0.00082684931 0.00014973625 -3.7470021e-05 -2312.2069 0 575075 -2312.2069 -2312.2069 3.8957719e-07 2.3745511e-06 -3.6864809e-07 -8.3717147e-07 -2312.2069 0 Loop time of 1.32542 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.10759469 -2312.20690029 -2312.20690029 Force two-norm initial, final = 18.0133 2.81092e-09 Force max component initial, final = 17.2904 2.56963e-09 Final line search alpha, max atom move = 1 2.56963e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92537 | 0.92537 | 0.92537 | 0.0 | 69.82 Neigh | 0.24054 | 0.24054 | 0.24054 | 0.0 | 18.15 Comm | 0.054632 | 0.054632 | 0.054632 | 0.0 | 4.12 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.05 Other | | 0.104 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 262 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575075 -2313.4024 -2313.4024 -5800.0972 1111.7636 -740.34859 -17771.707 -2313.4024 0 575100 -2313.5145 -2313.5145 -1866.7884 -3926.0236 -3334.8928 1660.5512 -2313.5145 0 575200 -2313.5263 -2313.5263 -114.78513 172.33594 43.137577 -559.82891 -2313.5263 0 575300 -2313.5267 -2313.5267 27.627959 10.414531 35.569103 36.900243 -2313.5267 0 575400 -2313.5267 -2313.5267 -0.60281704 24.199091 -16.35131 -9.6562321 -2313.5267 0 575500 -2313.5267 -2313.5267 -0.0037914238 -0.20190847 0.036143485 0.15439071 -2313.5267 0 575600 -2313.5267 -2313.5267 0.00029681152 0.00087326256 0.0011969582 -0.0011797862 -2313.5267 0 575700 -2313.5267 -2313.5267 -2.0161276e-05 -1.7497295e-06 -3.0518789e-05 -2.8215308e-05 -2313.5267 0 575800 -2313.5267 -2313.5267 7.2832689e-08 1.2962068e-07 3.6083439e-07 -2.7195701e-07 -2313.5267 0 575869 -2313.5267 -2313.5267 6.2348388e-07 6.5739862e-07 2.2084253e-08 1.1909688e-06 -2313.5267 0 Loop time of 1.26621 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 = -2313.40244371 -2313.52670702 -2313.52670702 Force two-norm initial, final = 20.0317 1.48265e-09 Force max component initial, final = 19.233 1.28894e-09 Final line search alpha, max atom move = 1 1.28894e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89568 | 0.89568 | 0.89568 | 0.0 | 70.74 Neigh | 0.2182 | 0.2182 | 0.2182 | 0.0 | 17.23 Comm | 0.051263 | 0.051263 | 0.051263 | 0.0 | 4.05 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.05 Other | | 0.1003 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 240 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575869 -2314.8269 -2314.8269 -6157.964 947.55299 -732.2251 -18689.22 -2314.8269 0 575900 -2314.9548 -2314.9548 -222.58027 -38.511787 -791.65525 162.42623 -2314.9548 0 576000 -2314.9688 -2314.9688 -60.242787 -52.564116 -77.453658 -50.710586 -2314.9688 0 576100 -2314.9689 -2314.9689 -0.32313438 -36.009527 22.9268 12.113324 -2314.9689 0 576200 -2314.9689 -2314.9689 -3.4804937 -8.3870049 -8.5085119 6.4540358 -2314.9689 0 576300 -2314.9689 -2314.9689 -1.3788138 -2.2186212 0.43134554 -2.3491656 -2314.9689 0 576400 -2314.9689 -2314.9689 -0.0084794357 0.010788621 -0.48366529 0.44743836 -2314.9689 0 576500 -2314.9689 -2314.9689 0.13019255 -0.57818773 0.69008722 0.27867815 -2314.9689 0 576600 -2314.9689 -2314.9689 0.023814917 0.039908925 -0.0016901802 0.033226006 -2314.9689 0 576658 -2314.9689 -2314.9689 0.001180344 0.0001381166 0.0017169377 0.0016859777 -2314.9689 0 Loop time of 1.28335 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 = -2314.8268657 -2314.96893884 -2314.96893884 Force two-norm initial, final = 21.0745 4.41889e-06 Force max component initial, final = 20.2163 1.85643e-06 Final line search alpha, max atom move = 1 1.85643e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88845 | 0.88845 | 0.88845 | 0.0 | 69.23 Neigh | 0.24208 | 0.24208 | 0.24208 | 0.0 | 18.86 Comm | 0.052749 | 0.052749 | 0.052749 | 0.0 | 4.11 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.05 Other | | 0.09928 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 266 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576658 -2316.3029 -2316.3029 -6349.5363 496.3972 -678.56023 -18866.446 -2316.3029 0 576700 -2316.4406 -2316.4406 -844.12052 -668.99903 -1471.2647 -392.09782 -2316.4406 0 576800 -2316.4486 -2316.4486 283.26861 -400.40431 509.5733 740.63685 -2316.4486 0 576900 -2316.4488 -2316.4488 -7.0816724 -11.531178 -9.0591837 -0.65465506 -2316.4488 0 577000 -2316.4488 -2316.4488 -1.4852562 -3.7226027 -2.0554163 1.3222504 -2316.4488 0 577100 -2316.4488 -2316.4488 0.48946549 0.44249964 1.1115337 -0.085636884 -2316.4488 0 577200 -2316.4488 -2316.4488 -0.030328417 -0.0060736075 -0.040436293 -0.044475351 -2316.4488 0 577300 -2316.4488 -2316.4488 -0.051648533 -0.11214167 0.032667078 -0.075471011 -2316.4488 0 577359 -2316.4488 -2316.4488 0.0012199838 -0.004251504 -0.00029362513 0.0082050805 -2316.4488 0 Loop time of 1.09729 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.3029251 -2316.4487929 -2316.4487929 Force two-norm initial, final = 21.2543 1.14723e-05 Force max component initial, final = 20.398 8.87175e-06 Final line search alpha, max atom move = 1 8.87175e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78983 | 0.78983 | 0.78983 | 0.0 | 71.98 Neigh | 0.17613 | 0.17613 | 0.17613 | 0.0 | 16.05 Comm | 0.043265 | 0.043265 | 0.043265 | 0.0 | 3.94 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.05 Other | | 0.08735 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 194 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577359 -2317.7029 -2317.7029 -5768.1494 97.136012 -261.16733 -17140.417 -2317.7029 0 577400 -2317.8184 -2317.8184 643.96718 4408.4441 -1366.5867 -1109.9558 -2317.8184 0 577500 -2317.8258 -2317.8258 -47.398913 -53.275468 -59.506411 -29.414859 -2317.8258 0 577600 -2317.8261 -2317.8261 -0.22434731 -6.9895335 10.093007 -3.7765154 -2317.8261 0 577700 -2317.8261 -2317.8261 -1.8244662 -12.99421 -3.6308086 11.15162 -2317.8261 0 577800 -2317.8261 -2317.8261 -4.8938235 -8.3896147 -3.592721 -2.6991346 -2317.8261 0 577900 -2317.8261 -2317.8261 0.049430058 0.79536812 -1.3939768 0.74689888 -2317.8261 0 577960 -2317.8261 -2317.8261 -0.42676336 0.040305436 -0.94406451 -0.37653102 -2317.8261 0 Loop time of 0.98856 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.70285329 -2317.82610499 -2317.82610499 Force two-norm initial, final = 19.3189 0.00110437 Force max component initial, final = 18.5229 0.00101981 Final line search alpha, max atom move = 1 0.00101981 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67717 | 0.67717 | 0.67717 | 0.0 | 68.50 Neigh | 0.19517 | 0.19517 | 0.19517 | 0.0 | 19.74 Comm | 0.040205 | 0.040205 | 0.040205 | 0.0 | 4.07 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.05 Other | | 0.07536 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 214 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 : 577960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577960 -2318.833 -2318.833 -4557.1258 -504.31918 230.05436 -13397.113 -2318.833 0 578000 -2318.9038 -2318.9038 333.76208 -13.512616 658.3872 356.41165 -2318.9038 0 578100 -2318.9079 -2318.9079 -40.3751 -47.757611 -54.605438 -18.762252 -2318.9079 0 578200 -2318.9079 -2318.9079 -0.58363502 6.7165106 -3.7705066 -4.696909 -2318.9079 0 578300 -2318.9079 -2318.9079 -0.30163942 10.589757 -9.9474952 -1.5471799 -2318.9079 0 578400 -2318.9079 -2318.9079 2.6780966 3.8975547 0.54501498 3.5917202 -2318.9079 0 578500 -2318.9079 -2318.9079 -0.08788273 0.1255325 -0.13416085 -0.25501985 -2318.9079 0 578600 -2318.9079 -2318.9079 -0.00083730781 -0.0013042351 -0.00021164178 -0.00099604651 -2318.9079 0 578700 -2318.9079 -2318.9079 -4.1797229e-06 -7.2772591e-05 4.9882006e-05 1.0351416e-05 -2318.9079 0 578748 -2318.9079 -2318.9079 -3.7185354e-07 -6.921319e-07 -3.3188523e-07 -9.1543482e-08 -2318.9079 0 Loop time of 1.25625 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 = -2318.83304151 -2318.90790532 -2318.90790532 Force two-norm initial, final = 15.1222 9.31066e-10 Force max component initial, final = 14.4714 7.47328e-10 Final line search alpha, max atom move = 1 7.47328e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90004 | 0.90004 | 0.90004 | 0.0 | 71.64 Neigh | 0.2077 | 0.2077 | 0.2077 | 0.0 | 16.53 Comm | 0.049353 | 0.049353 | 0.049353 | 0.0 | 3.93 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.06 Other | | 0.09831 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 228 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578748 -2319.4713 -2319.4713 -2611.7761 -1244.8921 807.73682 -7398.1729 -2319.4713 0 578800 -2319.4925 -2319.4925 -334.96979 51.365593 -745.04085 -311.23413 -2319.4925 0 578900 -2319.4933 -2319.4933 25.642494 98.115431 25.301498 -46.489448 -2319.4933 0 579000 -2319.4934 -2319.4934 7.5247889 11.267031 6.0523876 5.2549483 -2319.4934 0 579100 -2319.4934 -2319.4934 -0.82690472 -1.4091365 -0.84719893 -0.22437878 -2319.4934 0 579200 -2319.4934 -2319.4934 0.8568458 1.2052672 -0.11811754 1.4833878 -2319.4934 0 579300 -2319.4934 -2319.4934 0.35195605 0.26728998 0.38747768 0.40110049 -2319.4934 0 579400 -2319.4934 -2319.4934 0.43133252 0.47127055 0.46628161 0.35644539 -2319.4934 0 579467 -2319.4934 -2319.4934 0.20644352 0.3310122 -0.12659657 0.41491493 -2319.4934 0 Loop time of 1.15251 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.47132295 -2319.49338296 -2319.49338296 Force two-norm initial, final = 8.4966 0.000757373 Force max component initial, final = 7.98885 0.00044806 Final line search alpha, max atom move = 1 0.00044806 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8085 | 0.8085 | 0.8085 | 0.0 | 70.15 Neigh | 0.20729 | 0.20729 | 0.20729 | 0.0 | 17.99 Comm | 0.046195 | 0.046195 | 0.046195 | 0.0 | 4.01 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.06 Other | | 0.08974 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 226 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579467 -2319.4759 -2319.4759 -3.8080145 -1862.6463 1572.4118 278.81049 -2319.4759 0 579500 -2319.4761 -2319.4761 2.2741522 5.0295655 0.25813917 1.534752 -2319.4761 0 579600 -2319.4761 -2319.4761 -0.28902302 2.3674132 -0.65723084 -2.5772514 -2319.4761 0 579700 -2319.4761 -2319.4761 0.98893977 0.98091042 1.0373518 0.94855709 -2319.4761 0 579800 -2319.4761 -2319.4761 0.41986318 0.61784158 -0.26786148 0.90960942 -2319.4761 0 579900 -2319.4761 -2319.4761 -0.0060782082 -0.0087805821 -0.017170437 0.0077163945 -2319.4761 0 579974 -2319.4761 -2319.4761 -0.0022086793 0.054956201 -0.068032803 0.0064505645 -2319.4761 0 Loop time of 0.70339 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.47588759 -2319.47606847 -2319.47606847 Force two-norm initial, final = 2.65075 9.71956e-05 Force max component initial, final = 2.01101 7.34466e-05 Final line search alpha, max atom move = 1 7.34466e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57237 | 0.57237 | 0.57237 | 0.0 | 81.37 Neigh | 0.042387 | 0.042387 | 0.042387 | 0.0 | 6.03 Comm | 0.02533 | 0.02533 | 0.02533 | 0.0 | 3.60 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.06 Other | | 0.06276 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 579974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579974 -2318.8858 -2318.8858 2548.4823 -2439.5101 2317.7308 7767.2263 -2318.8858 0 580000 -2318.9064 -2318.9064 -826.22837 -222.1599 -1219.5574 -1036.9678 -2318.9064 0 580100 -2318.9085 -2318.9085 -139.31488 -23.25434 -397.54089 2.8505823 -2318.9085 0 580200 -2318.9086 -2318.9086 2.5211995 3.2486993 1.6319252 2.682974 -2318.9086 0 580300 -2318.9086 -2318.9086 0.34519477 1.3693741 0.2573171 -0.59110693 -2318.9086 0 580400 -2318.9086 -2318.9086 3.4137178 4.2908147 0.59376201 5.3565767 -2318.9086 0 580500 -2318.9086 -2318.9086 0.086706951 0.059776396 0.11762748 0.082716977 -2318.9086 0 580600 -2318.9086 -2318.9086 -0.003236128 -0.020209376 0.00077956494 0.0097214274 -2318.9086 0 580700 -2318.9086 -2318.9086 -3.5179927e-06 -0.00011278379 -0.00022751959 0.0003297494 -2318.9086 0 580761 -2318.9086 -2318.9086 -9.4028435e-08 -1.4894285e-07 -1.5729096e-07 2.4148499e-08 -2318.9086 0 Loop time of 1.23188 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.88584813 -2318.90864819 -2318.90864819 Force two-norm initial, final = 9.49144 3.185e-10 Force max component initial, final = 8.38593 1.6983e-10 Final line search alpha, max atom move = 1 1.6983e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8846 | 0.8846 | 0.8846 | 0.0 | 71.81 Neigh | 0.19802 | 0.19802 | 0.19802 | 0.0 | 16.07 Comm | 0.049146 | 0.049146 | 0.049146 | 0.0 | 3.99 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.06 Other | | 0.09926 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 216 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580761 -2317.8993 -2317.8993 4581.9954 -2528.4909 2741.0365 13533.441 -2317.8993 0 580800 -2317.9605 -2317.9605 -250.79623 -402.08376 -255.43732 -94.867603 -2317.9605 0 580900 -2317.9634 -2317.9634 -44.292262 -95.366573 6.3641205 -43.874333 -2317.9634 0 581000 -2317.9636 -2317.9636 -16.883902 -36.564474 1.0517481 -15.138979 -2317.9636 0 581100 -2317.9636 -2317.9636 9.3833252 -0.075260429 2.8974455 25.327791 -2317.9636 0 581200 -2317.9636 -2317.9636 0.66424739 0.72707099 0.66010675 0.60556444 -2317.9636 0 581300 -2317.9636 -2317.9636 0.16684746 0.44500005 0.16330896 -0.10776665 -2317.9636 0 581312 -2317.9636 -2317.9636 0.027334283 -0.18200608 0.039947504 0.22406143 -2317.9636 0 Loop time of 0.9505 on 1 procs for 551 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.89929144 -2317.96356114 -2317.96356114 Force two-norm initial, final = 15.7772 0.000429003 Force max component initial, final = 14.6138 0.000241931 Final line search alpha, max atom move = 1 0.000241931 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61884 | 0.61884 | 0.61884 | 0.0 | 65.11 Neigh | 0.22073 | 0.22073 | 0.22073 | 0.0 | 23.22 Comm | 0.040367 | 0.040367 | 0.040367 | 0.0 | 4.25 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.05 Other | | 0.06999 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 241 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581312 -2316.7513 -2316.7513 5513.4253 -2626.0758 2800.6406 16365.711 -2316.7513 0 581400 -2316.8411 -2316.8411 -1220.847 -1976.9232 -991.61394 -694.00389 -2316.8411 0 581500 -2316.8425 -2316.8425 50.861312 96.903313 -24.775899 80.456523 -2316.8425 0 581600 -2316.8425 -2316.8425 -11.294992 -26.00897 11.013677 -18.889685 -2316.8425 0 581700 -2316.8425 -2316.8425 -1.2499317 -1.721689 -1.5754708 -0.45263524 -2316.8425 0 581800 -2316.8425 -2316.8425 -0.6221279 -0.71561425 -0.41082614 -0.73994332 -2316.8425 0 581900 -2316.8425 -2316.8425 0.94228079 4.918075 -2.4805711 0.38933851 -2316.8425 0 582000 -2316.8425 -2316.8425 -0.11409644 0.12286804 0.15974229 -0.62489964 -2316.8425 0 582100 -2316.8425 -2316.8425 0.0053569262 0.013972459 0.015664169 -0.013565849 -2316.8425 0 582200 -2316.8425 -2316.8425 0.00056964044 0.00024833639 0.00078631793 0.000674267 -2316.8425 0 582273 -2316.8425 -2316.8425 -0.00032892722 -0.00042256361 -0.00036865948 -0.00019555858 -2316.8425 0 Loop time of 1.4828 on 1 procs for 961 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.75134047 -2316.84248959 -2316.84248959 Force two-norm initial, final = 18.9094 6.62953e-07 Force max component initial, final = 17.6772 4.56654e-07 Final line search alpha, max atom move = 1 4.56654e-07 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.076 | 1.076 | 1.076 | 0.0 | 72.56 Neigh | 0.22535 | 0.22535 | 0.22535 | 0.0 | 15.20 Comm | 0.059238 | 0.059238 | 0.059238 | 0.0 | 4.00 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.05 Other | | 0.1212 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 249 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582273 -2315.6059 -2315.6059 5723.5707 -2434.5009 2628.6439 16976.569 -2315.6059 0 582300 -2315.6939 -2315.6939 -526.64577 -481.8842 -2249.6913 1151.6382 -2315.6939 0 582400 -2315.7014 -2315.7014 63.301971 -92.693087 527.64475 -245.04575 -2315.7014 0 582500 -2315.7019 -2315.7019 -23.646498 15.40691 -80.36831 -5.9780952 -2315.7019 0 582600 -2315.7019 -2315.7019 -3.7400885 3.9734197 -7.0321506 -8.1615346 -2315.7019 0 582700 -2315.7019 -2315.7019 0.2268385 -0.099448421 0.23910351 0.5408604 -2315.7019 0 582800 -2315.7019 -2315.7019 -1.3976327 -3.4619563 -1.7475278 1.0165859 -2315.7019 0 582900 -2315.7019 -2315.7019 0.3952589 2.1701347 -0.32299861 -0.66135942 -2315.7019 0 583000 -2315.7019 -2315.7019 0.0044926057 -0.029995998 0.010802967 0.032670849 -2315.7019 0 583100 -2315.7019 -2315.7019 0.050296184 0.093281991 0.01866979 0.038936771 -2315.7019 0 583200 -2315.7019 -2315.7019 0.0035095272 0.0081834732 0.00097329084 0.0013718175 -2315.7019 0 583300 -2315.7019 -2315.7019 4.1066178e-06 2.0046527e-05 6.2625124e-06 -1.3989186e-05 -2315.7019 0 583343 -2315.7019 -2315.7019 2.4149764e-05 -1.3935028e-05 -2.0338343e-05 0.00010672266 -2315.7019 0 Loop time of 1.66693 on 1 procs for 1070 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.6058989 -2315.70191252 -2315.70191252 Force two-norm initial, final = 19.5145 1.18914e-07 Force max component initial, final = 18.3433 1.15309e-07 Final line search alpha, max atom move = 1 1.15309e-07 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2005 | 1.2005 | 1.2005 | 0.0 | 72.02 Neigh | 0.26561 | 0.26561 | 0.26561 | 0.0 | 15.93 Comm | 0.066416 | 0.066416 | 0.066416 | 0.0 | 3.98 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.05 Other | | 0.1333 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59659 ave 59659 max 59659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59659 Ave neighs/atom = 514.302 Neighbor list builds = 293 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583343 -2314.5626 -2314.5626 5355.4459 -2219.5077 2286.707 15999.138 -2314.5626 0 583400 -2314.6439 -2314.6439 164.58068 -90.956905 747.74031 -163.04135 -2314.6439 0 583500 -2314.6463 -2314.6463 -160.91129 -255.4015 -90.578127 -136.75423 -2314.6463 0 583600 -2314.6463 -2314.6463 -3.4918564 -26.29077 23.150167 -7.3349661 -2314.6463 0 583700 -2314.6463 -2314.6463 -6.2510024 -1.169195 -9.2613908 -8.3224213 -2314.6463 0 583800 -2314.6463 -2314.6463 -0.020699723 -2.2296576 0.64828491 1.5192735 -2314.6463 0 583900 -2314.6463 -2314.6463 -0.47264899 -0.25988377 -0.28628289 -0.8717803 -2314.6463 0 584000 -2314.6463 -2314.6463 0.11739306 0.14956345 0.097835417 0.10478031 -2314.6463 0 584100 -2314.6463 -2314.6463 -0.00048616298 -4.0041714e-05 -0.00029582076 -0.0011226265 -2314.6463 0 584200 -2314.6463 -2314.6463 -1.2279147e-06 5.8584141e-07 5.6528018e-06 -9.9223873e-06 -2314.6463 0 584300 -2314.6463 -2314.6463 -3.0418459e-07 6.2272047e-08 -4.2720553e-07 -5.4762029e-07 -2314.6463 0 584306 -2314.6463 -2314.6463 -6.2848898e-07 -1.137641e-08 -1.5945421e-07 -1.7146363e-06 -2314.6463 0 Loop time of 1.52091 on 1 procs for 963 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.56259432 -2314.64632888 -2314.64632888 Force two-norm initial, final = 18.3373 1.88948e-09 Force max component initial, final = 17.2936 1.85329e-09 Final line search alpha, max atom move = 1 1.85329e-09 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0774 | 1.0774 | 1.0774 | 0.0 | 70.84 Neigh | 0.26154 | 0.26154 | 0.26154 | 0.0 | 17.20 Comm | 0.060829 | 0.060829 | 0.060829 | 0.0 | 4.00 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.05 Other | | 0.1201 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 285 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584306 -2313.6677 -2313.6677 4635.2898 -1900.0722 1915.6619 13890.28 -2313.6677 0 584400 -2313.7307 -2313.7307 8.8588999 -162.57386 191.29062 -2.1400666 -2313.7307 0 584500 -2313.7312 -2313.7312 -63.623398 -43.812695 -9.8411794 -137.21632 -2313.7312 0 584600 -2313.7312 -2313.7312 -8.2504414 -0.33560888 -3.904589 -20.511126 -2313.7312 0 584700 -2313.7313 -2313.7313 -0.52298177 1.0717614 -1.6971144 -0.94359235 -2313.7313 0 584800 -2313.7313 -2313.7313 0.43525695 0.20131562 1.8242887 -0.71983343 -2313.7313 0 584851 -2313.7313 -2313.7313 0.074302357 0.0043165948 -0.032876669 0.25146715 -2313.7313 0 Loop time of 0.918557 on 1 procs for 545 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.66765181 -2313.73125234 -2313.73125234 Force two-norm initial, final = 15.9059 0.000368947 Force max component initial, final = 15.0194 0.000271902 Final line search alpha, max atom move = 1 0.000271902 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60875 | 0.60875 | 0.60875 | 0.0 | 66.27 Neigh | 0.20279 | 0.20279 | 0.20279 | 0.0 | 22.08 Comm | 0.038312 | 0.038312 | 0.038312 | 0.0 | 4.17 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.05 Other | | 0.06816 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 223 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584851 -2312.9441 -2312.9441 3784.8224 -1506.4756 1515.4979 11345.445 -2312.9441 0 584900 -2312.9848 -2312.9848 -87.510767 -228.98309 -179.83243 146.28322 -2312.9848 0 585000 -2312.9864 -2312.9864 -305.64951 -282.55686 -297.38664 -337.00503 -2312.9864 0 585100 -2312.9867 -2312.9867 -18.834092 -36.309239 -40.751724 20.558686 -2312.9867 0 585200 -2312.9867 -2312.9867 -7.0082315 -10.578784 -5.4932605 -4.9526497 -2312.9867 0 585300 -2312.9867 -2312.9867 -6.2011319 -5.4607278 -5.3715995 -7.7710684 -2312.9867 0 585400 -2312.9867 -2312.9867 0.047940706 0.097137973 0.029200264 0.017483881 -2312.9867 0 585500 -2312.9867 -2312.9867 -4.5973883e-05 -6.7916294e-05 5.7428247e-05 -0.0001274336 -2312.9867 0 585600 -2312.9867 -2312.9867 3.1770298e-08 1.5052397e-07 2.0700549e-08 -7.5913627e-08 -2312.9867 0 585660 -2312.9867 -2312.9867 1.0039524e-08 -2.4948004e-08 5.7590115e-09 4.9307565e-08 -2312.9867 0 Loop time of 1.24134 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 = -2312.9441052 -2312.98672127 -2312.98672127 Force two-norm initial, final = 12.9745 9.7019e-11 Force max component initial, final = 12.2716 5.33319e-11 Final line search alpha, max atom move = 1 5.33319e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90328 | 0.90328 | 0.90328 | 0.0 | 72.77 Neigh | 0.18733 | 0.18733 | 0.18733 | 0.0 | 15.09 Comm | 0.049068 | 0.049068 | 0.049068 | 0.0 | 3.95 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.05 Other | | 0.1008 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59635 ave 59635 max 59635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59635 Ave neighs/atom = 514.095 Neighbor list builds = 207 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585660 -2312.3994 -2312.3994 2832.8531 -1166.1302 1109.5392 8555.1502 -2312.3994 0 585700 -2312.4227 -2312.4227 -237.06823 -308.43043 -288.09358 -114.68069 -2312.4227 0 585800 -2312.4239 -2312.4239 -69.588253 -33.144997 -67.847346 -107.77242 -2312.4239 0 585900 -2312.424 -2312.424 -6.1920121 -4.0029352 -6.7015776 -7.8715234 -2312.424 0 586000 -2312.424 -2312.424 2.4385366 2.3080215 3.5984304 1.409158 -2312.424 0 586100 -2312.424 -2312.424 -0.016421002 -1.8696357 2.4512096 -0.63083699 -2312.424 0 586200 -2312.424 -2312.424 0.13821823 -0.0094345852 0.35999353 0.06409573 -2312.424 0 586300 -2312.424 -2312.424 0.24832227 -0.067041358 0.71888291 0.09312525 -2312.424 0 586397 -2312.424 -2312.424 -0.02427589 -0.021071724 -0.05495922 0.003203274 -2312.424 0 Loop time of 1.13814 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.39944389 -2312.42398366 -2312.42398366 Force two-norm initial, final = 9.78075 0.000116248 Force max component initial, final = 9.25598 5.94725e-05 Final line search alpha, max atom move = 1 5.94725e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82367 | 0.82367 | 0.82367 | 0.0 | 72.37 Neigh | 0.17694 | 0.17694 | 0.17694 | 0.0 | 15.55 Comm | 0.045077 | 0.045077 | 0.045077 | 0.0 | 3.96 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.05 Other | | 0.09172 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 Neighbor list builds = 195 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586397 -2312.0381 -2312.0381 1824.1626 -891.51861 709.58202 5654.4243 -2312.0381 0 586400 -2312.0395 -2312.0395 2017.6879 872.45274 251.16793 4929.4431 -2312.0395 0 586500 -2312.0488 -2312.0488 82.33836 165.72932 308.45993 -227.17417 -2312.0488 0 586600 -2312.0489 -2312.0489 -13.941422 18.041622 -19.31258 -40.553306 -2312.0489 0 586700 -2312.0489 -2312.0489 2.0706974 0.15782194 -0.62945523 6.6837256 -2312.0489 0 586793 -2312.0489 -2312.0489 -0.058282431 -0.10843531 -0.04059733 -0.025814651 -2312.0489 0 Loop time of 0.692881 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.0380708 -2312.04894232 -2312.04894232 Force two-norm initial, final = 6.47997 0.000224634 Force max component initial, final = 6.11889 0.000117361 Final line search alpha, max atom move = 1 0.000117361 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44253 | 0.44253 | 0.44253 | 0.0 | 63.87 Neigh | 0.16979 | 0.16979 | 0.16979 | 0.0 | 24.51 Comm | 0.029791 | 0.029791 | 0.029791 | 0.0 | 4.30 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.05 Other | | 0.05031 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 186 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586793 -2311.8598 -2311.8598 961.76135 -335.8918 353.24996 2867.9259 -2311.8598 0 586800 -2311.8617 -2311.8617 248.85687 239.38 235.92429 271.26633 -2311.8617 0 586900 -2311.8626 -2311.8626 -26.976487 -36.671575 -29.687383 -14.570501 -2311.8626 0 587000 -2311.8626 -2311.8626 -2.9163621 -0.34474395 -2.7117151 -5.6926272 -2311.8626 0 587100 -2311.8626 -2311.8626 -0.20670115 -0.037928985 -0.11266081 -0.46951364 -2311.8626 0 587200 -2311.8626 -2311.8626 0.013498545 -0.014431689 0.020668119 0.034259206 -2311.8626 0 587300 -2311.8626 -2311.8626 0.0038360201 0.0043205753 0.0072618802 -7.439507e-05 -2311.8626 0 587385 -2311.8626 -2311.8626 -1.6717477e-05 -1.7574263e-05 8.7973917e-05 -0.00012055208 -2311.8626 0 Loop time of 0.880166 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.85984503 -2311.86264327 -2311.86264327 Force two-norm initial, final = 3.26405 2.12755e-07 Force max component initial, final = 3.10392 1.30472e-07 Final line search alpha, max atom move = 1 1.30472e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66125 | 0.66125 | 0.66125 | 0.0 | 75.13 Neigh | 0.10939 | 0.10939 | 0.10939 | 0.0 | 12.43 Comm | 0.034442 | 0.034442 | 0.034442 | 0.0 | 3.91 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.06 Other | | 0.07445 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59560 ave 59560 max 59560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59560 Ave neighs/atom = 513.448 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587385 -2311.8649 -2311.8649 -38.820869 -40.134613 -14.866582 -61.461413 -2311.8649 0 587400 -2311.8649 -2311.8649 -8.8725092 -14.332316 -15.485445 3.2002328 -2311.8649 0 587500 -2311.8649 -2311.8649 -0.5134271 -1.489808 -2.3117776 2.2613043 -2311.8649 0 587600 -2311.8649 -2311.8649 0.03534323 0.45731289 -0.25153491 -0.099748292 -2311.8649 0 587643 -2311.8649 -2311.8649 0.065117328 0.36173143 -0.2649189 0.098539452 -2311.8649 0 Loop time of 0.331429 on 1 procs for 258 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.86487777 -2311.86487815 -2311.86487815 Force two-norm initial, final = 0.0812052 0.000510948 Force max component initial, final = 0.0665238 0.000391526 Final line search alpha, max atom move = 1 0.000391526 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28183 | 0.28183 | 0.28183 | 0.0 | 85.03 Neigh | 0.0053885 | 0.0053885 | 0.0053885 | 0.0 | 1.63 Comm | 0.01194 | 0.01194 | 0.01194 | 0.0 | 3.60 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.06 Other | | 0.03201 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587643 -2312.0529 -2312.0529 -945.85385 470.14221 -371.98204 -2935.7217 -2312.0529 0 587700 -2312.0556 -2312.0556 -61.344973 -76.837831 -71.904559 -35.292529 -2312.0556 0 587800 -2312.0557 -2312.0557 6.0011651 4.0084174 -9.8829874 23.878065 -2312.0557 0 587900 -2312.0557 -2312.0557 -0.51588028 0.21251345 -1.8689395 0.10878521 -2312.0557 0 588000 -2312.0557 -2312.0557 0.1102932 0.17068547 0.040606659 0.11958747 -2312.0557 0 588100 -2312.0557 -2312.0557 0.015185992 0.061878118 0.010473447 -0.026793588 -2312.0557 0 588200 -2312.0557 -2312.0557 -0.050639278 0.021205098 -0.053161954 -0.11996098 -2312.0557 0 588227 -2312.0557 -2312.0557 -0.0053154467 -0.013800231 -0.0061050998 0.0039589909 -2312.0557 0 Loop time of 0.907271 on 1 procs for 584 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.05289244 -2312.05568898 -2312.05568898 Force two-norm initial, final = 3.35011 2.26452e-05 Force max component initial, final = 3.17752 1.49356e-05 Final line search alpha, max atom move = 1 1.49356e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64023 | 0.64023 | 0.64023 | 0.0 | 70.57 Neigh | 0.1566 | 0.1566 | 0.1566 | 0.0 | 17.26 Comm | 0.037003 | 0.037003 | 0.037003 | 0.0 | 4.08 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.05 Other | | 0.0728 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588227 -2312.4241 -2312.4241 -1737.8069 857.14393 -680.5781 -5389.9864 -2312.4241 0 588300 -2312.4344 -2312.4344 8.8512496 155.40321 -40.457112 -88.392351 -2312.4344 0 588400 -2312.4346 -2312.4346 17.138584 65.720058 37.369088 -51.673394 -2312.4346 0 588500 -2312.4346 -2312.4346 -2.8266448 -6.8480877 -6.5028245 4.8709777 -2312.4346 0 588600 -2312.4346 -2312.4346 -0.29452829 1.2828373 -1.3257031 -0.8407191 -2312.4346 0 588700 -2312.4346 -2312.4346 -0.30024654 -1.2489403 0.15113203 0.19706863 -2312.4346 0 588773 -2312.4346 -2312.4346 0.12442689 -0.11860814 0.59794851 -0.10605969 -2312.4346 0 Loop time of 0.846853 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.42406443 -2312.43460343 -2312.43460343 Force two-norm initial, final = 6.17677 0.000705405 Force max component initial, final = 5.8335 0.000647072 Final line search alpha, max atom move = 1 0.000647072 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60413 | 0.60413 | 0.60413 | 0.0 | 71.34 Neigh | 0.13918 | 0.13918 | 0.13918 | 0.0 | 16.43 Comm | 0.034254 | 0.034254 | 0.034254 | 0.0 | 4.04 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.06 Other | | 0.06871 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 154 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 : 588773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588773 -2312.9766 -2312.9766 -2629.0003 1063.2993 -1012.365 -7937.9353 -2312.9766 0 588800 -2312.9975 -2312.9975 53.008356 85.781323 -149.94243 223.18618 -2312.9975 0 588900 -2312.9998 -2312.9998 25.00804 18.621465 18.93218 37.470474 -2312.9998 0 589000 -2312.9998 -2312.9998 3.4920188 0.80303325 14.983139 -5.3101161 -2312.9998 0 589100 -2312.9998 -2312.9998 -2.1463973 -3.4276401 -5.0064142 1.9948626 -2312.9998 0 589200 -2312.9998 -2312.9998 -1.5030478 -3.8527608 -2.0390606 1.3826782 -2312.9998 0 589300 -2312.9998 -2312.9998 -0.46759956 0.069614676 -1.4937426 0.021329213 -2312.9998 0 589400 -2312.9998 -2312.9998 0.081239331 -0.041739632 0.52626394 -0.24080631 -2312.9998 0 589500 -2312.9998 -2312.9998 0.00031440804 0.00031676118 0.00034204244 0.00028442048 -2312.9998 0 589600 -2312.9998 -2312.9998 1.3485608e-06 6.7998513e-07 1.601584e-06 1.7641133e-06 -2312.9998 0 589700 -2312.9998 -2312.9998 -4.1047563e-08 -5.9625323e-08 -8.8776495e-08 2.5259129e-08 -2312.9998 0 589741 -2312.9998 -2312.9998 -3.1378697e-08 -2.825803e-08 2.1058581e-08 -8.6936641e-08 -2312.9998 0 Loop time of 1.4123 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.97657668 -2312.99983475 -2312.99983475 Force two-norm initial, final = 9.06776 1.27203e-10 Force max component initial, final = 8.58995 9.40784e-11 Final line search alpha, max atom move = 1 9.40784e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0599 | 1.0599 | 1.0599 | 0.0 | 75.05 Neigh | 0.17637 | 0.17637 | 0.17637 | 0.0 | 12.49 Comm | 0.055137 | 0.055137 | 0.055137 | 0.0 | 3.90 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.1198 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 196 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589741 -2313.7079 -2313.7079 -3415.2988 1290.8463 -1310.3126 -10226.43 -2313.7079 0 589800 -2313.7462 -2313.7462 897.47056 -22.145678 1667.7316 1046.8258 -2313.7462 0 589900 -2313.7475 -2313.7475 -125.30009 -46.6054 -220.36586 -108.92901 -2313.7475 0 590000 -2313.7476 -2313.7476 -3.0879627 -9.9857453 -0.70852556 1.4303827 -2313.7476 0 590100 -2313.7476 -2313.7476 -4.4112179 1.7924071 -16.029686 1.0036251 -2313.7476 0 590200 -2313.7476 -2313.7476 0.53224379 -0.30602083 0.56923587 1.3335163 -2313.7476 0 590300 -2313.7476 -2313.7476 8.8161727e-05 0.0005707646 9.409066e-06 -0.00031568848 -2313.7476 0 590400 -2313.7476 -2313.7476 1.0748884e-06 6.7640143e-06 -9.3125046e-06 5.7731555e-06 -2313.7476 0 590480 -2313.7476 -2313.7476 1.5344485e-07 -2.0676605e-08 3.4755449e-07 1.3345667e-07 -2313.7476 0 Loop time of 1.15616 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 = -2313.70790714 -2313.7476356 -2313.7476356 Force two-norm initial, final = 11.6788 1.22867e-09 Force max component initial, final = 11.0642 3.75937e-10 Final line search alpha, max atom move = 1 3.75937e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80863 | 0.80863 | 0.80863 | 0.0 | 69.94 Neigh | 0.20754 | 0.20754 | 0.20754 | 0.0 | 17.95 Comm | 0.047144 | 0.047144 | 0.047144 | 0.0 | 4.08 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.06 Other | | 0.09205 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 230 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590480 -2314.6071 -2314.6071 -4077.2223 1668.8367 -1605.506 -12294.998 -2314.6071 0 590500 -2314.6584 -2314.6584 -3712.9636 -3138.9668 -5134.9943 -2864.9296 -2314.6584 0 590600 -2314.6654 -2314.6654 -38.779939 -22.446479 -72.760616 -21.132722 -2314.6654 0 590700 -2314.6655 -2314.6655 -13.726352 -35.009402 24.515743 -30.685396 -2314.6655 0 590800 -2314.6655 -2314.6655 -14.062628 -36.489013 -7.6816868 1.9828162 -2314.6655 0 590900 -2314.6655 -2314.6655 2.1765322 6.4748099 -6.2031643 6.257951 -2314.6655 0 591000 -2314.6655 -2314.6655 0.066866804 0.015405754 0.15400096 0.031193696 -2314.6655 0 591100 -2314.6655 -2314.6655 0.031002811 0.021269795 0.0068114883 0.064927148 -2314.6655 0 591200 -2314.6655 -2314.6655 -0.0019820505 -0.0018531095 -0.0019315915 -0.0021614505 -2314.6655 0 591271 -2314.6655 -2314.6655 1.9776326e-06 -4.2884429e-05 -3.2547233e-05 8.136456e-05 -2314.6655 0 Loop time of 1.2292 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 = -2314.60708612 -2314.66548216 -2314.66548216 Force two-norm initial, final = 14.0611 1.08205e-07 Force max component initial, final = 13.2987 8.80091e-08 Final line search alpha, max atom move = 1 8.80091e-08 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86726 | 0.86726 | 0.86726 | 0.0 | 70.55 Neigh | 0.21215 | 0.21215 | 0.21215 | 0.0 | 17.26 Comm | 0.050145 | 0.050145 | 0.050145 | 0.0 | 4.08 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.05 Other | | 0.09882 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 235 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591271 -2315.6479 -2315.6479 -4638.0553 1914.3794 -1950.8057 -13877.74 -2315.6479 0 591300 -2315.7156 -2315.7156 734.6344 2397.3902 -666.81861 473.33167 -2315.7156 0 591400 -2315.7235 -2315.7235 -167.27661 -256.48011 -135.64364 -109.70607 -2315.7235 0 591500 -2315.7239 -2315.7239 8.5032709 18.461477 0.50545257 6.5428834 -2315.7239 0 591600 -2315.7239 -2315.7239 -9.2596617 -5.4006482 -20.708569 -1.6697678 -2315.7239 0 591700 -2315.7239 -2315.7239 1.9510988 1.2061271 2.3199148 2.3272544 -2315.7239 0 591786 -2315.7239 -2315.7239 -0.12397914 -0.16400894 -0.096947351 -0.11098114 -2315.7239 0 Loop time of 0.874029 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.64794269 -2315.72389304 -2315.72389304 Force two-norm initial, final = 15.8986 0.000312626 Force max component initial, final = 15.0059 0.000177263 Final line search alpha, max atom move = 1 0.000177263 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56338 | 0.56338 | 0.56338 | 0.0 | 64.46 Neigh | 0.20694 | 0.20694 | 0.20694 | 0.0 | 23.68 Comm | 0.037844 | 0.037844 | 0.037844 | 0.0 | 4.33 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.05 Other | | 0.06534 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 230 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591786 -2316.7794 -2316.7794 -5030.9867 2001.2228 -2260.4261 -14833.757 -2316.7794 0 591800 -2316.8503 -2316.8503 3907.9474 5320.5516 4584.651 1818.6397 -2316.8503 0 591900 -2316.8662 -2316.8662 -101.18765 -68.585218 -38.349225 -196.62851 -2316.8662 0 592000 -2316.8665 -2316.8665 3.7736847 0.96686231 1.6294016 8.7247901 -2316.8665 0 592100 -2316.8665 -2316.8665 32.085035 15.333617 46.718247 34.20324 -2316.8665 0 592200 -2316.8665 -2316.8665 3.4943645 7.767328 -3.880866 6.5966317 -2316.8665 0 592300 -2316.8665 -2316.8665 0.073804893 -0.56290455 1.30223 -0.5179108 -2316.8665 0 592400 -2316.8665 -2316.8665 0.56026706 0.27799575 0.4632632 0.93954224 -2316.8665 0 592406 -2316.8665 -2316.8665 0.1173619 0.40461652 -0.067179119 0.014648303 -2316.8665 0 Loop time of 1.03823 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.77941849 -2316.86651314 -2316.86651314 Force two-norm initial, final = 17.0071 0.00054578 Force max component initial, final = 16.034 0.000437139 Final line search alpha, max atom move = 1 0.000437139 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67926 | 0.67926 | 0.67926 | 0.0 | 65.42 Neigh | 0.23531 | 0.23531 | 0.23531 | 0.0 | 22.66 Comm | 0.044545 | 0.044545 | 0.044545 | 0.0 | 4.29 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.05 Other | | 0.07845 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 260 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592406 -2317.906 -2317.906 -4811.0127 2185.5253 -2390.8237 -14227.74 -2317.906 0 592500 -2317.9877 -2317.9877 13.992173 -87.32922 144.04782 -14.742086 -2317.9877 0 592600 -2317.9886 -2317.9886 3.5008302 32.602998 -13.621186 -8.4793213 -2317.9886 0 592700 -2317.9886 -2317.9886 -14.080598 -10.828025 -3.8541957 -27.559574 -2317.9886 0 592800 -2317.9886 -2317.9886 -8.3438461 -21.222164 -4.2079429 0.39856876 -2317.9886 0 592900 -2317.9886 -2317.9886 -5.8852351 -10.488034 1.5986529 -8.7663239 -2317.9886 0 593000 -2317.9886 -2317.9886 1.4578732 -1.2855372 3.2867187 2.372438 -2317.9886 0 593081 -2317.9886 -2317.9886 -0.11167487 -0.69427124 -0.013014811 0.37226145 -2317.9886 0 Loop time of 1.13236 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 = -2317.90603729 -2317.98860228 -2317.98860228 Force two-norm initial, final = 16.4075 0.000903398 Force max component initial, final = 15.3732 0.000749792 Final line search alpha, max atom move = 1 0.000749792 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73665 | 0.73665 | 0.73665 | 0.0 | 65.05 Neigh | 0.26027 | 0.26027 | 0.26027 | 0.0 | 22.99 Comm | 0.04907 | 0.04907 | 0.04907 | 0.0 | 4.33 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.05 Other | | 0.08567 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 289 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593081 -2318.8727 -2318.8727 -4127.7895 2140.0354 -2408.3557 -12115.048 -2318.8727 0 593100 -2318.9237 -2318.9237 -3573.7807 -3707.0745 -3276.2391 -3738.0283 -2318.9237 0 593200 -2318.9316 -2318.9316 -13.70625 60.638368 119.21871 -220.97582 -2318.9316 0 593300 -2318.9317 -2318.9317 -5.7037785 4.577475 -10.322028 -11.366783 -2318.9317 0 593400 -2318.9317 -2318.9317 17.458519 10.991249 14.374279 27.010029 -2318.9317 0 593500 -2318.9317 -2318.9317 -0.46609269 1.7758232 -1.0801645 -2.0939368 -2318.9317 0 593600 -2318.9317 -2318.9317 0.28657548 0.31176994 0.71959378 -0.17163727 -2318.9317 0 593700 -2318.9317 -2318.9317 0.0098288644 -0.029678772 -0.055107835 0.1142732 -2318.9317 0 593800 -2318.9317 -2318.9317 -0.0048953187 0.010793867 -0.0096947122 -0.015785111 -2318.9317 0 593900 -2318.9317 -2318.9317 0.00084573723 0.00030747685 0.0011161906 0.0011135442 -2318.9317 0 594000 -2318.9317 -2318.9317 -0.00016138864 -6.2804444e-05 -0.00022200519 -0.0001993563 -2318.9317 0 594100 -2318.9317 -2318.9317 3.7770667e-07 1.8139337e-06 -4.0151135e-07 -2.7930235e-07 -2318.9317 0 594142 -2318.9317 -2318.9317 -1.0396286e-07 -7.333404e-08 -3.4909837e-07 1.1054384e-07 -2318.9317 0 Loop time of 1.566 on 1 procs for 1061 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.87271053 -2318.93170101 -2318.93170101 Force two-norm initial, final = 14.079 4.20493e-10 Force max component initial, final = 13.0859 3.77003e-10 Final line search alpha, max atom move = 1 3.77003e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1579 | 1.1579 | 1.1579 | 0.0 | 73.94 Neigh | 0.21095 | 0.21095 | 0.21095 | 0.0 | 13.47 Comm | 0.062636 | 0.062636 | 0.062636 | 0.0 | 4.00 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.06 Other | | 0.1334 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 236 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594142 -2319.4745 -2319.4745 -2476.9544 2088.1766 -2206.6931 -7312.3467 -2319.4745 0 594200 -2319.4958 -2319.4958 -108.91448 72.741689 -323.79721 -75.687931 -2319.4958 0 594300 -2319.4962 -2319.4962 -25.659388 -66.562569 -18.044692 7.6290969 -2319.4962 0 594400 -2319.4963 -2319.4963 0.0042262223 -0.91440867 -1.0506259 1.9777132 -2319.4963 0 594500 -2319.4963 -2319.4963 -3.1491834 1.7978409 -3.4758869 -7.7695042 -2319.4963 0 594600 -2319.4963 -2319.4963 0.064144181 0.0070447715 -0.30434617 0.48973394 -2319.4963 0 594700 -2319.4963 -2319.4963 -0.44264597 -0.30829628 -0.50339567 -0.51624595 -2319.4963 0 594800 -2319.4963 -2319.4963 -0.097642678 -0.42289247 0.28515818 -0.15519374 -2319.4963 0 594900 -2319.4963 -2319.4963 -0.013278534 0.012972821 -0.10120538 0.048396953 -2319.4963 0 595000 -2319.4963 -2319.4963 -0.0002330366 -0.0005701153 -0.00013238327 3.3887616e-06 -2319.4963 0 595100 -2319.4963 -2319.4963 -9.697384e-06 -1.1816732e-05 5.4076868e-07 -1.7816189e-05 -2319.4963 0 595149 -2319.4963 -2319.4963 4.2262656e-07 2.7074567e-06 -2.104539e-08 -1.4185316e-06 -2319.4963 0 Loop time of 1.44053 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.47450333 -2319.49628905 -2319.49628905 Force two-norm initial, final = 8.87394 3.33498e-09 Force max component initial, final = 7.89607 2.92267e-09 Final line search alpha, max atom move = 1 2.92267e-09 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0963 | 1.0963 | 1.0963 | 0.0 | 76.10 Neigh | 0.16269 | 0.16269 | 0.16269 | 0.0 | 11.29 Comm | 0.056055 | 0.056055 | 0.056055 | 0.0 | 3.89 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.06 Other | | 0.1244 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 182 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595149 -2319.5082 -2319.5082 -34.777035 1879.6295 -1727.6059 -256.3547 -2319.5082 0 595200 -2319.5084 -2319.5084 1.6490321 -17.655475 2.9992246 19.603347 -2319.5084 0 595300 -2319.5084 -2319.5084 0.065144619 1.1461806 -0.17370859 -0.77703819 -2319.5084 0 595394 -2319.5084 -2319.5084 -0.3777173 -0.25664539 -0.61658882 -0.25991769 -2319.5084 0 Loop time of 0.355732 on 1 procs for 245 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.50818095 -2319.50837682 -2319.50837682 Force two-norm initial, final = 2.77177 0.000827833 Force max component initial, final = 2.02934 0.000665751 Final line search alpha, max atom move = 1 0.000665751 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26658 | 0.26658 | 0.26658 | 0.0 | 74.94 Neigh | 0.044681 | 0.044681 | 0.044681 | 0.0 | 12.56 Comm | 0.013976 | 0.013976 | 0.013976 | 0.0 | 3.93 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.05 Other | | 0.03026 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 595394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595394 -2318.894 -2318.894 2818.5693 1354.3072 -876.56832 7977.9689 -2318.894 0 595400 -2318.9094 -2318.9094 -743.01528 425.61333 -1228.5997 -1426.0595 -2318.9094 0 595500 -2318.9173 -2318.9173 -283.53944 -378.99234 -464.68057 -6.945396 -2318.9173 0 595600 -2318.9174 -2318.9174 2.3149631 4.5596118 6.2485067 -3.8632292 -2318.9174 0 595700 -2318.9174 -2318.9174 0.91937364 22.550458 -11.825199 -7.9671379 -2318.9174 0 595800 -2318.9174 -2318.9174 -0.074086004 0.90503296 0.041364672 -1.1686557 -2318.9174 0 595900 -2318.9174 -2318.9174 0.004170306 0.02674285 0.0071082108 -0.021340143 -2318.9174 0 596000 -2318.9174 -2318.9174 7.6904377e-05 0.00021164115 0.00011064879 -9.1576809e-05 -2318.9174 0 596100 -2318.9174 -2318.9174 0.00011481199 0.0001149305 9.9473346e-05 0.00013003212 -2318.9174 0 596199 -2318.9174 -2318.9174 -1.9870817e-08 -5.0163959e-07 -3.2888048e-07 7.7090762e-07 -2318.9174 0 Loop time of 1.22519 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.89397026 -2318.91739687 -2318.91739687 Force two-norm initial, final = 9.16592 1.05781e-09 Force max component initial, final = 8.61338 8.32274e-10 Final line search alpha, max atom move = 1 8.32274e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87616 | 0.87616 | 0.87616 | 0.0 | 71.51 Neigh | 0.19853 | 0.19853 | 0.19853 | 0.0 | 16.20 Comm | 0.049547 | 0.049547 | 0.049547 | 0.0 | 4.04 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.06 Other | | 0.1001 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 221 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596199 -2317.7468 -2317.7468 5328.7253 729.41438 -164.86874 15421.63 -2317.7468 0 596200 -2317.7509 -2317.7509 -3394.3315 -3928.5711 -3985.5187 -2268.9048 -2317.7509 0 596300 -2317.8299 -2317.8299 -334.71368 -272.64043 -413.709 -317.79161 -2317.8299 0 596400 -2317.83 -2317.83 -10.737596 -21.446755 -5.4786841 -5.2873478 -2317.83 0 596500 -2317.83 -2317.83 3.0742347 1.5304879 5.4921727 2.2000434 -2317.83 0 596600 -2317.83 -2317.83 -1.3528622 -1.8685571 -0.78535858 -1.404671 -2317.83 0 596700 -2317.83 -2317.83 -0.38538705 0.34264349 -0.96648769 -0.53231695 -2317.83 0 596790 -2317.83 -2317.83 0.062439219 0.32438137 -0.68319765 0.54613394 -2317.83 0 Loop time of 0.9552 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.74679119 -2317.8299935 -2317.8299935 Force two-norm initial, final = 17.4131 0.00124061 Force max component initial, final = 16.6528 0.000737974 Final line search alpha, max atom move = 1 0.000737974 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64547 | 0.64547 | 0.64547 | 0.0 | 67.57 Neigh | 0.19525 | 0.19525 | 0.19525 | 0.0 | 20.44 Comm | 0.040102 | 0.040102 | 0.040102 | 0.0 | 4.20 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.05 Other | | 0.07378 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 218 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596790 -2316.3081 -2316.3081 6971.0095 -166.71042 465.85477 20613.884 -2316.3081 0 596800 -2316.4208 -2316.4208 2257.4965 4254.7848 166.63998 2351.0648 -2316.4208 0 596900 -2316.4465 -2316.4465 390.84963 124.37093 754.50139 293.67656 -2316.4465 0 597000 -2316.4481 -2316.4481 4.186871 0.57798794 5.9028417 6.0797834 -2316.4481 0 597100 -2316.4481 -2316.4481 -24.501872 -19.89004 -23.469148 -30.146428 -2316.4481 0 597200 -2316.4481 -2316.4481 3.6188542 2.2703325 2.0522606 6.5339696 -2316.4481 0 597300 -2316.4481 -2316.4481 -2.3830336 -7.7457621 -0.97130534 1.5679667 -2316.4481 0 597400 -2316.4481 -2316.4481 -0.3457261 0.2364487 -1.713691 0.44006404 -2316.4481 0 597500 -2316.4481 -2316.4481 -0.21963944 -0.17271819 -0.2096223 -0.27657783 -2316.4481 0 597600 -2316.4481 -2316.4481 -0.001555358 -0.00025867148 -0.0019771997 -0.0024302028 -2316.4481 0 597700 -2316.4481 -2316.4481 -4.4707594e-05 -2.5034046e-05 4.053335e-05 -0.00014962209 -2316.4481 0 597727 -2316.4481 -2316.4481 1.11e-06 -3.9027632e-06 8.5480639e-06 -1.3153008e-06 -2316.4481 0 Loop time of 1.40461 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.30810358 -2316.44808284 -2316.44808284 Force two-norm initial, final = 23.2336 1.30579e-08 Force max component initial, final = 22.2669 9.23709e-09 Final line search alpha, max atom move = 1 9.23709e-09 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 72.57 Neigh | 0.2097 | 0.2097 | 0.2097 | 0.0 | 14.93 Comm | 0.056933 | 0.056933 | 0.056933 | 0.0 | 4.05 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.06 Other | | 0.1177 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 233 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597727 -2314.7987 -2314.7987 7695.5685 -583.02815 804.92496 22864.809 -2314.7987 0 597800 -2314.963 -2314.963 -59.558119 -94.290494 23.232493 -107.61635 -2314.963 0 597900 -2314.9657 -2314.9657 -2.135233 0.22229583 0.15642083 -6.7844158 -2314.9657 0 598000 -2314.9657 -2314.9657 -13.351107 -10.128201 -9.7840533 -20.141067 -2314.9657 0 598100 -2314.9657 -2314.9657 5.0618178 3.3883652 8.2869905 3.5100977 -2314.9657 0 598200 -2314.9657 -2314.9657 2.5746215 -5.6856765 3.7754271 9.6341139 -2314.9657 0 598287 -2314.9657 -2314.9657 -0.27605078 -0.28662202 -0.16389675 -0.37763358 -2314.9657 0 Loop time of 0.948948 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.7987048 -2314.9657094 -2314.9657094 Force two-norm initial, final = 25.773 0.000619308 Force max component initial, final = 24.709 0.000408065 Final line search alpha, max atom move = 1 0.000408065 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60924 | 0.60924 | 0.60924 | 0.0 | 64.20 Neigh | 0.22679 | 0.22679 | 0.22679 | 0.0 | 23.90 Comm | 0.041415 | 0.041415 | 0.041415 | 0.0 | 4.36 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.05 Other | | 0.07094 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 253 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598287 -2313.3585 -2313.3585 7529.4721 -1101.3446 932.69155 22757.069 -2313.3585 0 598300 -2313.4907 -2313.4907 1179.1562 1364.6412 487.51257 1685.315 -2313.4907 0 598400 -2313.5209 -2313.5209 -202.18306 106.0641 -244.15509 -468.45818 -2313.5209 0 598500 -2313.5214 -2313.5214 -15.389163 -62.459806 -4.9053217 21.197639 -2313.5214 0 598600 -2313.5214 -2313.5214 -6.6970479 -10.30978 -4.5236457 -5.2577179 -2313.5214 0 598700 -2313.5214 -2313.5214 0.1917415 0.33037885 0.1860924 0.058753235 -2313.5214 0 598800 -2313.5214 -2313.5214 0.11368774 -0.10095749 0.20827494 0.23374576 -2313.5214 0 598900 -2313.5214 -2313.5214 0.18134243 0.15458347 0.27380908 0.11563474 -2313.5214 0 598946 -2313.5214 -2313.5214 0.064487941 -0.045633844 0.010731015 0.22836665 -2313.5214 0 Loop time of 1.08539 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 = -2313.35848067 -2313.52139802 -2313.52139802 Force two-norm initial, final = 25.6669 0.000311538 Force max component initial, final = 24.6045 0.000246894 Final line search alpha, max atom move = 1 0.000246894 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72398 | 0.72398 | 0.72398 | 0.0 | 66.70 Neigh | 0.23031 | 0.23031 | 0.23031 | 0.0 | 21.22 Comm | 0.045982 | 0.045982 | 0.045982 | 0.0 | 4.24 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.05 Other | | 0.08442 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59614 ave 59614 max 59614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59614 Ave neighs/atom = 513.914 Neighbor list builds = 254 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598946 -2312.9698 -2312.9698 2631.9712 612.66622 -713.09064 7996.3382 -2312.9698 0 599000 -2312.9906 -2312.9906 -58.660407 -76.676388 -91.433072 -7.8717621 -2312.9906 0 599100 -2312.9914 -2312.9914 7.3105194 10.855373 9.4565539 1.6196312 -2312.9914 0 599200 -2312.9914 -2312.9914 6.2618945 24.932892 -6.3503748 0.20316573 -2312.9914 0 599300 -2312.9914 -2312.9914 -1.9334863 -2.4970051 -8.2611048 4.957651 -2312.9914 0 599400 -2312.9914 -2312.9914 0.024511021 -0.067560705 -0.014870261 0.15596403 -2312.9914 0 599478 -2312.9914 -2312.9914 0.085545602 0.051297409 0.11401852 0.091320882 -2312.9914 0 Loop time of 0.835117 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.96984307 -2312.99140749 -2312.99140749 Force two-norm initial, final = 9.05497 0.000179067 Force max component initial, final = 8.64976 0.000123361 Final line search alpha, max atom move = 1 0.000123361 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58388 | 0.58388 | 0.58388 | 0.0 | 69.92 Neigh | 0.14943 | 0.14943 | 0.14943 | 0.0 | 17.89 Comm | 0.0343 | 0.0343 | 0.0343 | 0.0 | 4.11 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.05 Other | | 0.06696 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 165 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 : 599478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599478 -2311.5153 -2311.5153 7119.204 -1172.8041 746.48999 21783.926 -2311.5153 0 599500 -2311.6454 -2311.6454 1499.855 4104.9642 -1971.7927 2366.3937 -2311.6454 0 599600 -2311.6606 -2311.6606 93.340623 -345.73905 -432.45579 1058.2167 -2311.6606 0 599700 -2311.661 -2311.661 -16.222676 10.822807 -60.477927 0.98709185 -2311.661 0 599800 -2311.6611 -2311.6611 -34.156821 7.7063547 -76.79739 -33.379427 -2311.6611 0 599900 -2311.6611 -2311.6611 3.150151 -3.9750903 3.229053 10.19649 -2311.6611 0 600000 -2311.6611 -2311.6611 0.84176593 -3.6444444 7.15906 -0.98931782 -2311.6611 0 600100 -2311.6611 -2311.6611 -0.028797074 0.02616502 -0.16360312 0.051046878 -2311.6611 0 600200 -2311.6611 -2311.6611 -0.0083583509 -0.0055971915 -0.012159187 -0.007318674 -2311.6611 0 600211 -2311.6611 -2311.6611 0.0017284007 0.00055837704 -0.016488977 0.021115802 -2311.6611 0 Loop time of 1.24739 on 1 procs for 733 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.51533502 -2311.66106953 -2311.66106953 Force two-norm initial, final = 24.538 3.67444e-05 Force max component initial, final = 23.5684 2.2845e-05 Final line search alpha, max atom move = 1 2.2845e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80445 | 0.80445 | 0.80445 | 0.0 | 64.49 Neigh | 0.29495 | 0.29495 | 0.29495 | 0.0 | 23.65 Comm | 0.053985 | 0.053985 | 0.053985 | 0.0 | 4.33 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.05 Other | | 0.09321 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59560 ave 59560 max 59560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59560 Ave neighs/atom = 513.448 Neighbor list builds = 327 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600211 -2310.3973 -2310.3973 6069.1704 -1370.2116 632.28741 18945.436 -2310.3973 0 600300 -2310.5082 -2310.5082 196.44864 70.819005 -12.053909 530.58081 -2310.5082 0 600400 -2310.5089 -2310.5089 11.291467 12.535161 29.744801 -8.4055612 -2310.5089 0 600500 -2310.5089 -2310.5089 -16.30867 -4.8228861 -29.506566 -14.596557 -2310.5089 0 600600 -2310.5089 -2310.5089 2.3323491 4.917438 0.69165862 1.3879507 -2310.5089 0 600700 -2310.5089 -2310.5089 -0.028658629 0.15015966 -0.047526925 -0.18860862 -2310.5089 0 600800 -2310.5089 -2310.5089 0.28556314 0.35767617 0.21811743 0.28089582 -2310.5089 0 600814 -2310.5089 -2310.5089 0.07797145 0.096614156 -0.0070766675 0.14437686 -2310.5089 0 Loop time of 1.0159 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 = -2310.39728566 -2310.50887601 -2310.50887601 Force two-norm initial, final = 21.3674 0.000196016 Force max component initial, final = 20.5075 0.000156279 Final line search alpha, max atom move = 1 0.000156279 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66367 | 0.66367 | 0.66367 | 0.0 | 65.33 Neigh | 0.23252 | 0.23252 | 0.23252 | 0.0 | 22.89 Comm | 0.042975 | 0.042975 | 0.042975 | 0.0 | 4.23 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.05 Other | | 0.07612 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 258 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600814 -2309.4627 -2309.4627 5062.3252 -1351.7017 570.50995 15968.167 -2309.4627 0 600900 -2309.5423 -2309.5423 614.29091 575.00609 1008.8422 259.02444 -2309.5423 0 601000 -2309.5429 -2309.5429 -9.7301663 -17.71174 -24.903154 13.424395 -2309.5429 0 601100 -2309.543 -2309.543 -72.119679 -75.312863 -60.183787 -80.862388 -2309.543 0 601200 -2309.543 -2309.543 -0.14925249 3.1349504 -6.1963653 2.6136575 -2309.543 0 601300 -2309.543 -2309.543 -1.3405091 1.7697509 -1.6057919 -4.1854862 -2309.543 0 601400 -2309.543 -2309.543 0.71456962 0.72963041 0.73591654 0.67816191 -2309.543 0 601500 -2309.543 -2309.543 0.0088623686 0.01409452 0.027197993 -0.014705406 -2309.543 0 601600 -2309.543 -2309.543 -7.6150126e-07 -1.0587901e-06 -5.3491376e-07 -6.9079992e-07 -2309.543 0 601624 -2309.543 -2309.543 -2.3065841e-08 -1.1656687e-08 -4.4650693e-08 -1.2890144e-08 -2309.543 0 Loop time of 1.28572 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.46269059 -2309.5429669 -2309.5429669 Force two-norm initial, final = 18.0245 1.31583e-10 Force max component initial, final = 17.2923 4.83695e-11 Final line search alpha, max atom move = 1 4.83695e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88984 | 0.88984 | 0.88984 | 0.0 | 69.21 Neigh | 0.24049 | 0.24049 | 0.24049 | 0.0 | 18.70 Comm | 0.052678 | 0.052678 | 0.052678 | 0.0 | 4.10 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.07 Other | | 0.1016 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 266 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601624 -2308.7099 -2308.7099 4081.6436 -1198.3952 506.92154 12936.404 -2308.7099 0 601700 -2308.7627 -2308.7627 -271.42275 379.90345 -517.9408 -676.23089 -2308.7627 0 601800 -2308.7632 -2308.7632 -8.7375175 -17.721742 0.44263392 -8.933445 -2308.7632 0 601900 -2308.7632 -2308.7632 -3.5464591 0.82263418 -4.2434963 -7.2185151 -2308.7632 0 602000 -2308.7632 -2308.7632 0.83160249 0.12948126 0.60907959 1.7562466 -2308.7632 0 602008 -2308.7632 -2308.7632 -0.18544844 0.30754462 0.07650376 -0.9403937 -2308.7632 0 Loop time of 0.728253 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.70994358 -2308.76319944 -2308.76319944 Force two-norm initial, final = 14.6104 0.00134784 Force max component initial, final = 14.0144 0.00101875 Final line search alpha, max atom move = 1 0.00101875 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42468 | 0.42468 | 0.42468 | 0.0 | 58.31 Neigh | 0.21069 | 0.21069 | 0.21069 | 0.0 | 28.93 Comm | 0.031756 | 0.031756 | 0.031756 | 0.0 | 4.36 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.05 Other | | 0.0607 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 232 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602008 -2308.1329 -2308.1329 3124.9486 -953.87942 362.24142 9966.4837 -2308.1329 0 602100 -2308.1644 -2308.1644 59.673142 465.49 -140.81322 -145.65735 -2308.1644 0 602200 -2308.1647 -2308.1647 -29.520537 -23.745648 -34.325963 -30.489999 -2308.1647 0 602300 -2308.1648 -2308.1648 -0.36259418 1.2920192 -1.6271925 -0.75260921 -2308.1648 0 602400 -2308.1648 -2308.1648 1.3534045 1.1875798 1.0591431 1.8134906 -2308.1648 0 602500 -2308.1648 -2308.1648 0.2787388 -1.9536578 0.78864205 2.0012322 -2308.1648 0 602561 -2308.1648 -2308.1648 0.35887029 0.03161383 0.5491434 0.49585365 -2308.1648 0 Loop time of 0.927589 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 = -2308.13292756 -2308.16475507 -2308.16475507 Force two-norm initial, final = 11.2528 0.000885993 Force max component initial, final = 10.8003 0.000595219 Final line search alpha, max atom move = 1 0.000595219 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60661 | 0.60661 | 0.60661 | 0.0 | 65.40 Neigh | 0.2118 | 0.2118 | 0.2118 | 0.0 | 22.83 Comm | 0.039434 | 0.039434 | 0.039434 | 0.0 | 4.25 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.05 Other | | 0.06918 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 234 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602561 -2307.7266 -2307.7266 2167.1386 -757.52236 239.04289 7019.8954 -2307.7266 0 602600 -2307.7417 -2307.7417 -101.47421 -68.232926 -70.590187 -165.5995 -2307.7417 0 602700 -2307.7426 -2307.7426 -24.347439 -18.736488 -101.20575 46.899919 -2307.7426 0 602800 -2307.7427 -2307.7427 3.1804876 2.8957047 2.8581404 3.7876178 -2307.7427 0 602900 -2307.7427 -2307.7427 -7.8591076 -0.13616715 -11.18196 -12.259195 -2307.7427 0 602989 -2307.7427 -2307.7427 0.75863749 1.0183529 0.21425225 1.0433073 -2307.7427 0 Loop time of 0.73416 on 1 procs for 428 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.72664466 -2307.74267902 -2307.74267902 Force two-norm initial, final = 7.93205 0.00170428 Force max component initial, final = 7.60908 0.00113087 Final line search alpha, max atom move = 1 0.00113087 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49779 | 0.49779 | 0.49779 | 0.0 | 67.80 Neigh | 0.15283 | 0.15283 | 0.15283 | 0.0 | 20.82 Comm | 0.029696 | 0.029696 | 0.029696 | 0.0 | 4.04 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.05 Other | | 0.05341 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 168 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 : 602989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602989 -2307.4862 -2307.4862 1296.8661 -410.88971 153.27072 4148.2174 -2307.4862 0 603000 -2307.4907 -2307.4907 -315.97241 -297.79036 -152.33885 -497.788 -2307.4907 0 603100 -2307.4918 -2307.4918 -6.3428351 -38.0664 22.041393 -3.0034986 -2307.4918 0 603200 -2307.4919 -2307.4919 24.702831 13.342275 37.113269 23.652949 -2307.4919 0 603300 -2307.4919 -2307.4919 -0.60480613 -3.0420925 -1.19948 2.4271542 -2307.4919 0 603400 -2307.4919 -2307.4919 -0.016489838 -0.2089452 0.15966039 -0.00018470854 -2307.4919 0 603500 -2307.4919 -2307.4919 -0.047619632 0.083396769 0.19744269 -0.42369836 -2307.4919 0 603600 -2307.4919 -2307.4919 0.099885625 0.033854128 0.12783949 0.13796325 -2307.4919 0 603700 -2307.4919 -2307.4919 0.00057556831 -0.001621702 0.0069033121 -0.0035549052 -2307.4919 0 603740 -2307.4919 -2307.4919 -0.00095874896 -0.0011421685 -0.00073410641 -0.00099997199 -2307.4919 0 Loop time of 1.08577 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.48617076 -2307.49186102 -2307.49186102 Force two-norm initial, final = 4.68309 2.74267e-06 Force max component initial, final = 4.49717 1.23839e-06 Final line search alpha, max atom move = 1 1.23839e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82315 | 0.82315 | 0.82315 | 0.0 | 75.81 Neigh | 0.12497 | 0.12497 | 0.12497 | 0.0 | 11.51 Comm | 0.042707 | 0.042707 | 0.042707 | 0.0 | 3.93 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.06 Other | | 0.09412 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603740 -2307.4097 -2307.4097 420.28 -123.39007 58.185316 1326.0447 -2307.4097 0 603800 -2307.4103 -2307.4103 -6.3667423 -4.283792 -11.459348 -3.3570864 -2307.4103 0 603900 -2307.4103 -2307.4103 -4.1287573 -8.5733978 -1.7472441 -2.06563 -2307.4103 0 604000 -2307.4103 -2307.4103 -3.0089125 -7.0601409 -4.0717443 2.1051477 -2307.4103 0 604100 -2307.4103 -2307.4103 -0.054779778 -0.65545794 0.2000975 0.2910211 -2307.4103 0 604200 -2307.4103 -2307.4103 -0.016665063 -0.019444881 0.012040531 -0.042590839 -2307.4103 0 604243 -2307.4103 -2307.4103 -0.017235016 -0.021521152 0.012408434 -0.04259233 -2307.4103 0 Loop time of 0.730463 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.40969519 -2307.41030118 -2307.41030118 Force two-norm initial, final = 1.49877 5.57926e-05 Force max component initial, final = 1.43775 4.61803e-05 Final line search alpha, max atom move = 1 4.61803e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56177 | 0.56177 | 0.56177 | 0.0 | 76.91 Neigh | 0.077241 | 0.077241 | 0.077241 | 0.0 | 10.57 Comm | 0.028055 | 0.028055 | 0.028055 | 0.0 | 3.84 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.05 Other | | 0.06291 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59414 ave 59414 max 59414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59414 Ave neighs/atom = 512.19 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 : 604243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604243 -2307.4955 -2307.4955 -411.04054 166.32543 -51.028551 -1348.4185 -2307.4955 0 604300 -2307.4961 -2307.4961 -11.744377 -79.064645 15.449709 28.381805 -2307.4961 0 604400 -2307.4961 -2307.4961 -1.2954423 0.48194236 0.50104915 -4.8693184 -2307.4961 0 604500 -2307.4962 -2307.4962 -1.8215812 0.27178128 -1.3487456 -4.3877792 -2307.4962 0 604600 -2307.4962 -2307.4962 -1.6370811 0.65864078 -2.5266339 -3.0432502 -2307.4962 0 604700 -2307.4962 -2307.4962 0.086648732 0.078440911 0.10642235 0.075082939 -2307.4962 0 604800 -2307.4962 -2307.4962 0.00071321091 0.0010243834 0.0012157472 -0.00010049795 -2307.4962 0 604858 -2307.4962 -2307.4962 5.4802519e-05 4.210055e-05 6.2924623e-05 5.9382385e-05 -2307.4962 0 Loop time of 0.893721 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.49552515 -2307.49615336 -2307.49615336 Force two-norm initial, final = 1.52701 1.12705e-07 Force max component initial, final = 1.46206 6.82256e-08 Final line search alpha, max atom move = 1 6.82256e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68679 | 0.68679 | 0.68679 | 0.0 | 76.85 Neigh | 0.094926 | 0.094926 | 0.094926 | 0.0 | 10.62 Comm | 0.034214 | 0.034214 | 0.034214 | 0.0 | 3.83 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.06 Other | | 0.07715 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604858 -2307.7444 -2307.7444 -1222.226 433.2948 -109.25006 -3990.7226 -2307.7444 0 604900 -2307.7495 -2307.7495 -141.39197 -11.138393 -181.4194 -231.61811 -2307.7495 0 605000 -2307.7499 -2307.7499 -4.9987559 39.11937 -11.428751 -42.686887 -2307.7499 0 605100 -2307.75 -2307.75 -5.4725725 -17.632201 21.409425 -20.194942 -2307.75 0 605200 -2307.75 -2307.75 -0.74779256 -0.97668218 -0.61263785 -0.65405767 -2307.75 0 605300 -2307.75 -2307.75 -0.62660174 0.0079158206 -2.5840311 0.69631009 -2307.75 0 605400 -2307.75 -2307.75 -0.0067202509 -0.0087490151 -0.01542097 0.0040092322 -2307.75 0 605500 -2307.75 -2307.75 -0.0084419877 -0.011854477 -0.0062954935 -0.0071759924 -2307.75 0 605600 -2307.75 -2307.75 9.6923539e-06 -6.3426634e-07 3.7692913e-06 2.5942037e-05 -2307.75 0 605700 -2307.75 -2307.75 1.0004366e-08 1.0150134e-07 -2.5065301e-07 1.7916477e-07 -2307.75 0 605715 -2307.75 -2307.75 1.3665059e-07 1.5942898e-07 9.0284052e-08 1.6023875e-07 -2307.75 0 Loop time of 1.29865 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.74439425 -2307.74995906 -2307.74995906 Force two-norm initial, final = 4.50896 2.74319e-10 Force max component initial, final = 4.3269 1.73737e-10 Final line search alpha, max atom move = 1 1.73737e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95672 | 0.95672 | 0.95672 | 0.0 | 73.67 Neigh | 0.18388 | 0.18388 | 0.18388 | 0.0 | 14.16 Comm | 0.050719 | 0.050719 | 0.050719 | 0.0 | 3.91 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.06 Other | | 0.1064 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605715 -2308.1597 -2308.1597 -2037.4977 698.13876 -219.81573 -6590.8161 -2308.1597 0 605800 -2308.1748 -2308.1748 -62.635889 63.427259 -218.97274 -32.362191 -2308.1748 0 605900 -2308.1751 -2308.1751 4.4029913 -3.9896599 12.399678 4.7989561 -2308.1751 0 606000 -2308.1751 -2308.1751 -29.728857 -47.333438 -16.312226 -25.540908 -2308.1751 0 606100 -2308.1751 -2308.1751 0.94937611 3.9949914 -0.10200941 -1.0448537 -2308.1751 0 606200 -2308.1751 -2308.1751 -0.32609045 0.29715951 -0.87138771 -0.40404316 -2308.1751 0 606300 -2308.1751 -2308.1751 -0.0041011182 -0.057896833 0.039806743 0.0057867358 -2308.1751 0 606400 -2308.1751 -2308.1751 -0.17252848 0.13506796 -0.27865678 -0.37399662 -2308.1751 0 606500 -2308.1751 -2308.1751 -0.00018646153 -0.00011920976 -0.00024214089 -0.00019803395 -2308.1751 0 606600 -2308.1751 -2308.1751 -7.3249397e-06 -3.751237e-06 -1.0874095e-05 -7.3494874e-06 -2308.1751 0 606621 -2308.1751 -2308.1751 4.2700916e-07 3.5615968e-07 -3.8398272e-06 4.764695e-06 -2308.1751 0 Loop time of 1.6906 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.15966474 -2308.17507346 -2308.17507346 Force two-norm initial, final = 7.44459 6.68661e-09 Force max component initial, final = 7.14527 5.16553e-09 Final line search alpha, max atom move = 1 5.16553e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.317 | 1.317 | 1.317 | 0.0 | 77.90 Neigh | 0.20555 | 0.20555 | 0.20555 | 0.0 | 12.16 Comm | 0.054491 | 0.054491 | 0.054491 | 0.0 | 3.22 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.05 Other | | 0.1126 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 225 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606621 -2308.7454 -2308.7454 -2893.354 778.19489 -336.36275 -9121.8941 -2308.7454 0 606700 -2308.7752 -2308.7752 210.46007 -96.206282 416.21302 311.37348 -2308.7752 0 606800 -2308.7755 -2308.7755 -64.211719 11.747416 -100.37338 -104.0092 -2308.7755 0 606900 -2308.7756 -2308.7756 3.0601731 2.5370334 2.9984941 3.6449918 -2308.7756 0 607000 -2308.7756 -2308.7756 -1.2709878 -1.1717445 -1.1301732 -1.5110457 -2308.7756 0 607100 -2308.7756 -2308.7756 -0.24872229 -1.0306978 -0.336063 0.62059395 -2308.7756 0 607167 -2308.7756 -2308.7756 -0.67441741 -1.1834057 0.25332799 -1.0931746 -2308.7756 0 Loop time of 0.92828 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 = -2308.74543247 -2308.7755685 -2308.7755685 Force two-norm initial, final = 10.2874 0.00185352 Force max component initial, final = 9.88755 0.00128239 Final line search alpha, max atom move = 1 0.00128239 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61189 | 0.61189 | 0.61189 | 0.0 | 65.92 Neigh | 0.20845 | 0.20845 | 0.20845 | 0.0 | 22.46 Comm | 0.038836 | 0.038836 | 0.038836 | 0.0 | 4.18 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.05 Other | | 0.06854 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 228 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607167 -2309.5076 -2309.5076 -3687.9563 963.06863 -455.84995 -11571.088 -2309.5076 0 607200 -2309.5525 -2309.5525 6.3559768 -1024.0905 155.25376 887.90462 -2309.5525 0 607300 -2309.557 -2309.557 -123.37292 -202.05759 -75.146554 -92.914627 -2309.557 0 607400 -2309.5572 -2309.5572 -31.338612 4.6220213 -26.345075 -72.292783 -2309.5572 0 607500 -2309.5572 -2309.5572 -14.743875 -3.6619934 -19.668532 -20.901099 -2309.5572 0 607600 -2309.5572 -2309.5572 2.5600633 5.8119369 3.9982319 -2.1299789 -2309.5572 0 607700 -2309.5572 -2309.5572 1.707423 1.4830148 3.3202357 0.31901858 -2309.5572 0 607800 -2309.5572 -2309.5572 1.0512895 1.5143711 0.22521483 1.4142825 -2309.5572 0 607900 -2309.5572 -2309.5572 -1.2284579 -1.161635 -1.7865968 -0.73714208 -2309.5572 0 607980 -2309.5572 -2309.5572 -0.020591308 -0.074348295 -0.011054684 0.023629055 -2309.5572 0 Loop time of 1.28317 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.50764641 -2309.55718125 -2309.55718125 Force two-norm initial, final = 13.0508 0.000105504 Force max component initial, final = 12.5392 8.05409e-05 Final line search alpha, max atom move = 1 8.05409e-05 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90891 | 0.90891 | 0.90891 | 0.0 | 70.83 Neigh | 0.22112 | 0.22112 | 0.22112 | 0.0 | 17.23 Comm | 0.05145 | 0.05145 | 0.05145 | 0.0 | 4.01 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.06 Other | | 0.1008 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 242 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607980 -2310.4509 -2310.4509 -4445.1856 1064.8058 -493.68878 -13906.674 -2310.4509 0 608000 -2310.5127 -2310.5127 868.76656 -286.1741 1502.9723 1389.5014 -2310.5127 0 608100 -2310.5234 -2310.5234 -297.72191 -464.02817 -10.46469 -418.67286 -2310.5234 0 608200 -2310.524 -2310.524 5.5591746 -2.2895976 9.8996165 9.0675049 -2310.524 0 608300 -2310.5241 -2310.5241 -0.87094982 -3.0664185 1.4155491 -0.96197999 -2310.5241 0 608400 -2310.5241 -2310.5241 -0.91065145 -0.79901715 -1.1498294 -0.78310783 -2310.5241 0 608500 -2310.5241 -2310.5241 -0.19828937 0.75120188 -0.76371378 -0.58235622 -2310.5241 0 608600 -2310.5241 -2310.5241 -0.0040105089 -0.014675595 -0.0019975935 0.0046416618 -2310.5241 0 608700 -2310.5241 -2310.5241 7.6460306e-05 0.00061179966 -1.9154961e-05 -0.00036326378 -2310.5241 0 608800 -2310.5241 -2310.5241 -1.0489253e-06 -1.007153e-05 2.8089153e-06 4.115839e-06 -2310.5241 0 608868 -2310.5241 -2310.5241 -6.9304379e-08 -7.95744e-08 -7.2992699e-08 -5.5346037e-08 -2310.5241 0 Loop time of 1.38756 on 1 procs for 888 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.45089115 -2310.52406069 -2310.52406069 Force two-norm initial, final = 15.6791 1.8645e-10 Force max component initial, final = 15.0655 8.61686e-11 Final line search alpha, max atom move = 1 8.61686e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0131 | 1.0131 | 1.0131 | 0.0 | 73.01 Neigh | 0.20885 | 0.20885 | 0.20885 | 0.0 | 15.05 Comm | 0.053951 | 0.053951 | 0.053951 | 0.0 | 3.89 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.05 Other | | 0.1108 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 228 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608868 -2311.5773 -2311.5773 -5253.4573 1036.4836 -680.17236 -16116.683 -2311.5773 0 608900 -2311.6708 -2311.6708 -184.57583 -238.36873 -120.53402 -194.82473 -2311.6708 0 609000 -2311.6776 -2311.6776 28.429501 41.441783 113.26965 -69.422929 -2311.6776 0 609100 -2311.6778 -2311.6778 -37.119722 129.60326 -65.315974 -175.64646 -2311.6778 0 609200 -2311.6778 -2311.6778 0.91049014 1.5236465 0.99569215 0.21213181 -2311.6778 0 609300 -2311.6778 -2311.6778 -0.70398959 -1.3730589 -0.9586836 0.2197737 -2311.6778 0 609400 -2311.6778 -2311.6778 3.3615242 0.72048047 4.3443059 5.0197862 -2311.6778 0 609500 -2311.6778 -2311.6778 0.36626412 0.39591756 0.31989974 0.38297507 -2311.6778 0 609600 -2311.6778 -2311.6778 -0.00072311371 -0.0003811215 -0.0008257093 -0.00096251033 -2311.6778 0 609700 -2311.6778 -2311.6778 1.833945e-06 7.0922204e-06 6.0837394e-06 -7.6741248e-06 -2311.6778 0 609767 -2311.6778 -2311.6778 -2.3062669e-06 -4.3480194e-06 -5.0799726e-08 -2.5199815e-06 -2311.6778 0 Loop time of 1.40221 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 = -2311.57730448 -2311.67781807 -2311.67781807 Force two-norm initial, final = 18.1632 5.52746e-09 Force max component initial, final = 17.4531 4.70618e-09 Final line search alpha, max atom move = 1 4.70618e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0068 | 1.0068 | 1.0068 | 0.0 | 71.80 Neigh | 0.22366 | 0.22366 | 0.22366 | 0.0 | 15.95 Comm | 0.057313 | 0.057313 | 0.057313 | 0.0 | 4.09 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.05 Other | | 0.1134 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 244 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609767 -2312.8799 -2312.8799 -5881.5573 1013.0138 -621.79792 -18035.888 -2312.8799 0 609800 -2312.9981 -2312.9981 -307.6311 132.85999 -450.27155 -605.48175 -2312.9981 0 609900 -2313.0074 -2313.0074 62.680392 34.208129 101.63721 52.195841 -2313.0074 0 610000 -2313.0081 -2313.0081 57.708585 47.911025 39.974265 85.240465 -2313.0081 0 610100 -2313.0081 -2313.0081 4.657329 5.6924262 0.99541226 7.2841487 -2313.0081 0 610200 -2313.0081 -2313.0081 0.36997095 0.39137407 0.49038879 0.22814999 -2313.0081 0 610249 -2313.0081 -2313.0081 -0.31400071 -0.200609 -0.12684313 -0.61454999 -2313.0081 0 Loop time of 0.888133 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 = -2312.87992418 -2313.00807999 -2313.00807999 Force two-norm initial, final = 20.3138 0.000902492 Force max component initial, final = 19.5228 0.000665233 Final line search alpha, max atom move = 1 0.000665233 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54256 | 0.54256 | 0.54256 | 0.0 | 61.09 Neigh | 0.24464 | 0.24464 | 0.24464 | 0.0 | 27.55 Comm | 0.03885 | 0.03885 | 0.03885 | 0.0 | 4.37 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.05 Other | | 0.06157 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 266 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610249 -2314.3316 -2314.3316 -6357.2837 755.65093 -560.20989 -19267.292 -2314.3316 0 610300 -2314.4765 -2314.4765 249.9046 -25.6549 138.31063 637.05807 -2314.4765 0 610400 -2314.4815 -2314.4815 -3.8097119 2.1025037 -45.511243 31.979604 -2314.4815 0 610500 -2314.4816 -2314.4816 -27.169468 -10.641357 -36.008673 -34.858375 -2314.4816 0 610600 -2314.4816 -2314.4816 0.68625835 -0.34271897 1.1769937 1.2245003 -2314.4816 0 610700 -2314.4816 -2314.4816 -1.062023 -2.3655618 0.086953965 -0.90746109 -2314.4816 0 610800 -2314.4816 -2314.4816 0.2034044 0.51369234 0.2530881 -0.15656725 -2314.4816 0 610900 -2314.4816 -2314.4816 -0.088969701 0.0047176982 -0.18709462 -0.084532182 -2314.4816 0 611000 -2314.4816 -2314.4816 0.0047244212 -0.097573753 0.10707161 0.0046754012 -2314.4816 0 611008 -2314.4816 -2314.4816 -0.0040816525 -0.038311342 0.021514831 0.0045515533 -2314.4816 0 Loop time of 1.2167 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.33160177 -2314.48161279 -2314.48161279 Force two-norm initial, final = 21.6992 5.21283e-05 Force max component initial, final = 20.8455 4.14239e-05 Final line search alpha, max atom move = 1 4.14239e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85185 | 0.85185 | 0.85185 | 0.0 | 70.01 Neigh | 0.21861 | 0.21861 | 0.21861 | 0.0 | 17.97 Comm | 0.049455 | 0.049455 | 0.049455 | 0.0 | 4.06 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.06 Other | | 0.09594 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 240 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611008 -2315.8684 -2315.8684 -6581.7268 375.85634 -436.64999 -19684.387 -2315.8684 0 611100 -2316.0256 -2316.0256 294.89687 -28.832024 581.36027 332.16236 -2316.0256 0 611200 -2316.028 -2316.028 -31.466932 -46.391178 -28.397442 -19.612177 -2316.028 0 611300 -2316.0281 -2316.0281 -40.941506 -84.83744 -33.361921 -4.6251566 -2316.0281 0 611400 -2316.0281 -2316.0281 4.1360297 1.030502 8.6246499 2.7529373 -2316.0281 0 611500 -2316.0281 -2316.0281 -2.5200333 -1.8200138 -1.4529052 -4.2871809 -2316.0281 0 611600 -2316.0281 -2316.0281 -0.0028850451 0.51966466 -0.13509906 -0.39322074 -2316.0281 0 611700 -2316.0281 -2316.0281 -0.65569443 -0.2536668 -1.3010823 -0.4123342 -2316.0281 0 611800 -2316.0281 -2316.0281 0.10392084 0.25174315 -0.26441444 0.3244338 -2316.0281 0 611900 -2316.0281 -2316.0281 0.026255978 0.033500388 0.030155942 0.015111605 -2316.0281 0 612000 -2316.0281 -2316.0281 0.00071200884 5.7317646e-05 0.00080325424 0.0012754546 -2316.0281 0 612031 -2316.0281 -2316.0281 -3.3704362e-05 1.1593241e-05 -1.2221875e-06 -0.00011148414 -2316.0281 0 Loop time of 1.61403 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.86842007 -2316.02808346 -2316.02808346 Force two-norm initial, final = 22.1659 2.27824e-07 Force max component initial, final = 21.2859 1.20562e-07 Final line search alpha, max atom move = 1 1.20562e-07 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1552 | 1.1552 | 1.1552 | 0.0 | 71.57 Neigh | 0.26572 | 0.26572 | 0.26572 | 0.0 | 16.46 Comm | 0.063857 | 0.063857 | 0.063857 | 0.0 | 3.96 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.05 Other | | 0.1282 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 292 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612031 -2317.3802 -2317.3802 -6361.0726 -158.60558 -179.25354 -18745.359 -2317.3802 0 612100 -2317.5222 -2317.5222 -127.70033 -75.700608 -204.48772 -102.91266 -2317.5222 0 612200 -2317.5261 -2317.5261 -41.440907 71.846587 -68.743271 -127.42604 -2317.5261 0 612300 -2317.5262 -2317.5262 -27.001083 -27.523558 34.703928 -88.183619 -2317.5262 0 612400 -2317.5262 -2317.5262 -6.2401997 -50.906502 16.142417 16.043486 -2317.5262 0 612500 -2317.5263 -2317.5263 -1.2477146 -6.3608214 14.056883 -11.439205 -2317.5263 0 612600 -2317.5263 -2317.5263 0.87642994 22.084424 -21.505419 2.050284 -2317.5263 0 612700 -2317.5263 -2317.5263 -1.3048399 0.1372076 -2.9968837 -1.0548434 -2317.5263 0 612800 -2317.5263 -2317.5263 -0.0043992931 0.034741216 0.057345707 -0.1052848 -2317.5263 0 612871 -2317.5263 -2317.5263 -0.0012542838 -0.013456003 0.0002124264 0.009480725 -2317.5263 0 Loop time of 1.45073 on 1 procs for 840 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.38018959 -2317.52625463 -2317.52625463 Force two-norm initial, final = 21.1108 1.89772e-05 Force max component initial, final = 20.26 1.45346e-05 Final line search alpha, max atom move = 1 1.45346e-05 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94767 | 0.94767 | 0.94767 | 0.0 | 65.32 Neigh | 0.33586 | 0.33586 | 0.33586 | 0.0 | 23.15 Comm | 0.060752 | 0.060752 | 0.060752 | 0.0 | 4.19 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.05 Other | | 0.1056 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 368 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612871 -2318.6919 -2318.6919 -5435.3686 -864.31976 360.46017 -15802.246 -2318.6919 0 612900 -2318.787 -2318.787 -315.03218 -521.58189 -1113.8676 690.35299 -2318.787 0 613000 -2318.7951 -2318.7951 12.360142 165.07787 -144.59265 16.595199 -2318.7951 0 613100 -2318.7954 -2318.7954 -10.755257 19.656875 -25.553123 -26.369523 -2318.7954 0 613200 -2318.7954 -2318.7954 0.22033911 -2.3074812 -2.349061 5.3175596 -2318.7954 0 613300 -2318.7954 -2318.7954 8.4463193 -10.935561 10.928508 25.346011 -2318.7954 0 613400 -2318.7954 -2318.7954 3.6334798 1.5189894 6.5926268 2.7888233 -2318.7954 0 613500 -2318.7954 -2318.7954 0.064137709 -0.13998308 0.20033191 0.13206429 -2318.7954 0 613600 -2318.7954 -2318.7954 0.0053493074 0.0027464845 0.01019237 0.0031090678 -2318.7954 0 613617 -2318.7954 -2318.7954 0.016069799 0.017131739 0.021361498 0.0097161617 -2318.7954 0 Loop time of 1.20326 on 1 procs for 746 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.69190988 -2318.79539379 -2318.79539379 Force two-norm initial, final = 17.8303 3.57526e-05 Force max component initial, final = 17.071 2.30678e-05 Final line search alpha, max atom move = 1 2.30678e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84043 | 0.84043 | 0.84043 | 0.0 | 69.85 Neigh | 0.22033 | 0.22033 | 0.22033 | 0.0 | 18.31 Comm | 0.048656 | 0.048656 | 0.048656 | 0.0 | 4.04 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.05 Other | | 0.09304 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 242 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613617 -2319.5824 -2319.5824 -3576.2568 -1573.3142 1114.0585 -10269.515 -2319.5824 0 613700 -2319.6257 -2319.6257 55.93977 -61.899129 124.0867 105.63174 -2319.6257 0 613800 -2319.626 -2319.626 -2.7420689 -4.5859901 -6.4164565 2.7762399 -2319.626 0 613900 -2319.626 -2319.626 10.276733 1.2820165 -15.159112 44.707294 -2319.626 0 614000 -2319.626 -2319.626 -1.0717257 -0.86696829 -1.5458374 -0.80237122 -2319.626 0 614100 -2319.626 -2319.626 1.2163983 1.5383053 0.24323634 1.8676533 -2319.626 0 614200 -2319.626 -2319.626 0.1080015 -0.083360386 0.12098485 0.28638003 -2319.626 0 614300 -2319.626 -2319.626 0.2440988 -0.063162951 0.31684989 0.47860946 -2319.626 0 614400 -2319.626 -2319.626 0.0065202035 0.013846596 -0.0025561743 0.0082701885 -2319.626 0 614500 -2319.626 -2319.626 0.00045434658 6.5101973e-05 0.00024517386 0.0010527639 -2319.626 0 614600 -2319.626 -2319.626 3.4880371e-06 6.643132e-06 5.5969557e-07 3.2612837e-06 -2319.626 0 614693 -2319.626 -2319.626 -8.9112205e-08 3.250186e-07 -1.7530707e-06 1.1607155e-06 -2319.626 0 Loop time of 1.5666 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 = -2319.58240774 -2319.62602546 -2319.62602546 Force two-norm initial, final = 11.7731 2.30786e-09 Force max component initial, final = 11.0897 1.89255e-09 Final line search alpha, max atom move = 1 1.89255e-09 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2122 | 1.2122 | 1.2122 | 0.0 | 77.38 Neigh | 0.161 | 0.161 | 0.161 | 0.0 | 10.28 Comm | 0.058856 | 0.058856 | 0.058856 | 0.0 | 3.76 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.06 Other | | 0.1335 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 176 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614693 -2319.8653 -2319.8653 -1143.8503 -2265.3178 1854.6931 -3020.9263 -2319.8653 0 614700 -2319.8679 -2319.8679 -24.474118 270.9963 -151.38667 -193.03198 -2319.8679 0 614800 -2319.869 -2319.869 -66.580105 -78.341336 -41.627692 -79.771286 -2319.869 0 614900 -2319.8691 -2319.8691 -2.9475524 -2.9713312 -2.3838214 -3.4875045 -2319.8691 0 615000 -2319.8691 -2319.8691 -0.4283333 -0.85388081 0.1698291 -0.6009482 -2319.8691 0 615100 -2319.8691 -2319.8691 -0.47640164 -0.6180781 -0.32208462 -0.48904221 -2319.8691 0 615200 -2319.8691 -2319.8691 0.0095845839 0.0095821867 -0.0011660103 0.020337575 -2319.8691 0 615300 -2319.8691 -2319.8691 -0.00014501216 8.0423983e-05 1.4325051e-05 -0.00052978552 -2319.8691 0 615400 -2319.8691 -2319.8691 -3.0640547e-06 8.8463043e-06 9.3976929e-06 -2.7436161e-05 -2319.8691 0 615500 -2319.8691 -2319.8691 -1.3237563e-07 -2.7124146e-07 -2.1483709e-07 8.8951653e-08 -2319.8691 0 615536 -2319.8691 -2319.8691 8.7575703e-09 4.7347165e-08 -3.1154204e-09 -1.7959033e-08 -2319.8691 0 Loop time of 1.21433 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.86527369 -2319.86905256 -2319.86905256 Force two-norm initial, final = 4.64887 8.52379e-11 Force max component initial, final = 3.26142 5.11165e-11 Final line search alpha, max atom move = 1 5.11165e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94919 | 0.94919 | 0.94919 | 0.0 | 78.17 Neigh | 0.11458 | 0.11458 | 0.11458 | 0.0 | 9.44 Comm | 0.045355 | 0.045355 | 0.045355 | 0.0 | 3.73 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.06 Other | | 0.1044 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615536 -2319.5161 -2319.5161 1494.6209 -2837.5351 2635.1513 4686.2466 -2319.5161 0 615600 -2319.5245 -2319.5245 49.247533 83.852622 116.7076 -52.81762 -2319.5245 0 615700 -2319.5248 -2319.5248 -3.1559528 3.0433689 -6.2490777 -6.2621496 -2319.5248 0 615800 -2319.5248 -2319.5248 3.6547861 2.3946531 2.687404 5.8823011 -2319.5248 0 615900 -2319.5248 -2319.5248 -0.34549837 -0.21748419 -0.35113762 -0.46787331 -2319.5248 0 616000 -2319.5248 -2319.5248 -0.12768029 0.15075831 -0.035828255 -0.49797093 -2319.5248 0 616100 -2319.5248 -2319.5248 0.14683155 0.11494784 0.23833523 0.087211583 -2319.5248 0 616200 -2319.5248 -2319.5248 0.12773481 0.2224598 0.099114863 0.06162977 -2319.5248 0 616300 -2319.5248 -2319.5248 0.072060616 0.09939811 0.048705434 0.068078305 -2319.5248 0 616334 -2319.5248 -2319.5248 -0.059546396 -0.091047666 -0.075433603 -0.012157919 -2319.5248 0 Loop time of 1.14616 on 1 procs for 798 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.51607394 -2319.52484685 -2319.52484685 Force two-norm initial, final = 6.74266 0.00013132 Force max component initial, final = 5.05893 9.83128e-05 Final line search alpha, max atom move = 1 9.83128e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89723 | 0.89723 | 0.89723 | 0.0 | 78.28 Neigh | 0.10527 | 0.10527 | 0.10527 | 0.0 | 9.18 Comm | 0.043315 | 0.043315 | 0.043315 | 0.0 | 3.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.06 Other | | 0.0995 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616334 -2318.6928 -2318.6928 3668.4854 -3054.6398 3131.0108 10929.085 -2318.6928 0 616400 -2318.7354 -2318.7354 336.28964 838.90163 938.49007 -768.52279 -2318.7354 0 616500 -2318.7367 -2318.7367 141.29541 140.49968 90.828643 192.5579 -2318.7367 0 616600 -2318.7367 -2318.7367 5.5691305 -10.300353 -1.5610837 28.568828 -2318.7367 0 616700 -2318.7367 -2318.7367 1.6442023 -11.083001 22.616396 -6.600788 -2318.7367 0 616800 -2318.7367 -2318.7367 -1.0135533 -0.14728104 -1.2933099 -1.600069 -2318.7367 0 616900 -2318.7367 -2318.7367 0.39901949 0.028571724 0.55228268 0.61620408 -2318.7367 0 616969 -2318.7367 -2318.7367 0.10146468 -0.76937073 0.31778693 0.75597784 -2318.7367 0 Loop time of 1.06173 on 1 procs for 635 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.69281764 -2318.73668176 -2318.73668176 Force two-norm initial, final = 13.2084 0.00140015 Force max component initial, final = 11.7994 0.000830974 Final line search alpha, max atom move = 1 0.000830974 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71443 | 0.71443 | 0.71443 | 0.0 | 67.29 Neigh | 0.22275 | 0.22275 | 0.22275 | 0.0 | 20.98 Comm | 0.043915 | 0.043915 | 0.043915 | 0.0 | 4.14 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.05 Other | | 0.07998 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 242 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616969 -2317.633 -2317.633 5094.3252 -2889.6633 3258.4427 14914.196 -2317.633 0 617000 -2317.7037 -2317.7037 -132.77611 -173.31263 -177.01548 -48.000231 -2317.7037 0 617100 -2317.7088 -2317.7088 -47.128329 121.26855 -17.075465 -245.57807 -2317.7088 0 617200 -2317.709 -2317.709 -39.74991 -6.5960471 -28.388414 -84.265268 -2317.709 0 617300 -2317.709 -2317.709 -0.15253224 -4.3178135 0.38037003 3.4798467 -2317.709 0 617400 -2317.709 -2317.709 0.13427409 0.050957496 0.21840387 0.1334609 -2317.709 0 617444 -2317.709 -2317.709 -0.013437465 -0.0099867376 -0.02359498 -0.0067306763 -2317.709 0 Loop time of 0.843118 on 1 procs for 475 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.63296792 -2317.70898961 -2317.70898961 Force two-norm initial, final = 17.4483 4.23958e-05 Force max component initial, final = 16.1055 2.54851e-05 Final line search alpha, max atom move = 1 2.54851e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53223 | 0.53223 | 0.53223 | 0.0 | 63.13 Neigh | 0.21354 | 0.21354 | 0.21354 | 0.0 | 25.33 Comm | 0.03663 | 0.03663 | 0.03663 | 0.0 | 4.34 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.05 Other | | 0.06017 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 235 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617444 -2316.5285 -2316.5285 5435.7136 -2736.8083 3070.126 15973.823 -2316.5285 0 617500 -2316.6113 -2316.6113 -485.64835 -739.7907 -235.11038 -482.04398 -2316.6113 0 617600 -2316.6148 -2316.6148 -121.59587 -45.691413 -148.4658 -170.6304 -2316.6148 0 617700 -2316.6149 -2316.6149 6.0420226 -22.519157 7.5446109 33.100614 -2316.6149 0 617800 -2316.6149 -2316.6149 0.32360216 -1.8647862 -0.042967754 2.8785605 -2316.6149 0 617900 -2316.6149 -2316.6149 -0.27088171 -0.24208507 0.074385453 -0.64494552 -2316.6149 0 618000 -2316.6149 -2316.6149 -0.36087844 -0.54570858 -0.30197218 -0.23495455 -2316.6149 0 618100 -2316.6149 -2316.6149 -0.041160351 -0.58934625 -0.094521146 0.56038635 -2316.6149 0 618200 -2316.6149 -2316.6149 -0.031980892 -0.0058504027 -0.084414894 -0.0056773805 -2316.6149 0 618300 -2316.6149 -2316.6149 -0.072309143 -0.025961988 -0.11500543 -0.07596001 -2316.6149 0 618400 -2316.6149 -2316.6149 -0.0030717884 -0.01087901 0.01370963 -0.012045985 -2316.6149 0 618500 -2316.6149 -2316.6149 -0.00019995947 0.00042881679 0.00051587997 -0.0015445752 -2316.6149 0 618577 -2316.6149 -2316.6149 0.00015030446 0.003214627 0.00056262819 -0.0033263418 -2316.6149 0 Loop time of 1.71198 on 1 procs for 1133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.52846131 -2316.61490377 -2316.61490377 Force two-norm initial, final = 18.5439 6.11232e-06 Force max component initial, final = 17.2551 3.59295e-06 Final line search alpha, max atom move = 1 3.59295e-06 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2689 | 1.2689 | 1.2689 | 0.0 | 74.12 Neigh | 0.2345 | 0.2345 | 0.2345 | 0.0 | 13.70 Comm | 0.06665 | 0.06665 | 0.06665 | 0.0 | 3.89 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.06 Other | | 0.1408 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59707 ave 59707 max 59707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59707 Ave neighs/atom = 514.716 Neighbor list builds = 258 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618577 -2315.4977 -2315.4977 5258.8121 -2438.8757 2688.4901 15526.822 -2315.4977 0 618600 -2315.5701 -2315.5701 -763.51156 -1358.0467 -863.69339 -68.794548 -2315.5701 0 618700 -2315.5769 -2315.5769 -148.59969 -127.4545 -263.8841 -54.460464 -2315.5769 0 618800 -2315.5771 -2315.5771 4.8581575 -18.372506 -37.810074 70.757052 -2315.5771 0 618900 -2315.5771 -2315.5771 1.1974055 1.5952801 2.4780783 -0.48114177 -2315.5771 0 619000 -2315.5771 -2315.5771 1.6123708 1.7081443 1.7159632 1.4130048 -2315.5771 0 619100 -2315.5771 -2315.5771 -0.54010196 -0.52241239 -0.60243909 -0.49545441 -2315.5771 0 619200 -2315.5771 -2315.5771 0.00034243835 -0.45943832 0.29578845 0.16467719 -2315.5771 0 619238 -2315.5771 -2315.5771 -0.0089299414 -0.031290131 0.013288842 -0.0087885354 -2315.5771 0 Loop time of 1.10833 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.49772546 -2315.57710447 -2315.57710447 Force two-norm initial, final = 17.9125 0.000104096 Force max component initial, final = 16.7781 3.38267e-05 Final line search alpha, max atom move = 1 3.38267e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73939 | 0.73939 | 0.73939 | 0.0 | 66.71 Neigh | 0.23941 | 0.23941 | 0.23941 | 0.0 | 21.60 Comm | 0.045933 | 0.045933 | 0.045933 | 0.0 | 4.14 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.05 Other | | 0.08289 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59707 ave 59707 max 59707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59707 Ave neighs/atom = 514.716 Neighbor list builds = 263 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619238 -2314.6029 -2314.6029 4607.2391 -2035.7896 2261.2166 13596.29 -2314.6029 0 619300 -2314.6628 -2314.6628 -369.04135 -43.923197 -288.23967 -774.96119 -2314.6628 0 619400 -2314.6645 -2314.6645 22.672358 37.284292 8.5359448 22.196837 -2314.6645 0 619500 -2314.6646 -2314.6646 2.9563192 3.877877 2.1630443 2.8280362 -2314.6646 0 619600 -2314.6646 -2314.6646 7.8672579 6.6539452 4.9863003 11.961528 -2314.6646 0 619700 -2314.6646 -2314.6646 0.012309099 0.020696516 -0.0104685 0.02669928 -2314.6646 0 619800 -2314.6646 -2314.6646 0.006816171 0.029536871 -0.012561929 0.0034735719 -2314.6646 0 619846 -2314.6646 -2314.6646 0.0029101007 -0.0039143013 0.011925252 0.00071935186 -2314.6646 0 Loop time of 1.00535 on 1 procs for 608 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.60290877 -2314.66458273 -2314.66458273 Force two-norm initial, final = 15.66 1.39072e-05 Force max component initial, final = 14.697 1.2894e-05 Final line search alpha, max atom move = 1 1.2894e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67981 | 0.67981 | 0.67981 | 0.0 | 67.62 Neigh | 0.20769 | 0.20769 | 0.20769 | 0.0 | 20.66 Comm | 0.04105 | 0.04105 | 0.04105 | 0.0 | 4.08 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.05 Other | | 0.07616 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 223 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619846 -2313.8736 -2313.8736 3799.6838 -1606.5879 1788.7775 11216.862 -2313.8736 0 619900 -2313.9141 -2313.9141 -412.85943 -1090.9891 -14.620209 -132.96898 -2313.9141 0 620000 -2313.9157 -2313.9157 -49.797865 -5.4589581 -66.202869 -77.731767 -2313.9157 0 620100 -2313.9157 -2313.9157 -0.82886423 30.411196 -16.313912 -16.583877 -2313.9157 0 620200 -2313.9157 -2313.9157 2.8759449 0.30120468 2.5167947 5.8098353 -2313.9157 0 620300 -2313.9157 -2313.9157 1.8349219 3.7662699 0.15200818 1.5864877 -2313.9157 0 620400 -2313.9157 -2313.9157 0.55401316 1.1951448 1.1737815 -0.70688679 -2313.9157 0 620500 -2313.9157 -2313.9157 -0.0032915425 -0.006942851 0.0056110331 -0.0085428096 -2313.9157 0 620520 -2313.9157 -2313.9157 0.019690951 0.017073251 0.022014084 0.019985517 -2313.9157 0 Loop time of 1.06262 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.87363372 -2313.9156805 -2313.9156805 Force two-norm initial, final = 12.8902 4.53612e-05 Force max component initial, final = 12.1286 2.3809e-05 Final line search alpha, max atom move = 1 2.3809e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75283 | 0.75283 | 0.75283 | 0.0 | 70.85 Neigh | 0.18259 | 0.18259 | 0.18259 | 0.0 | 17.18 Comm | 0.042606 | 0.042606 | 0.042606 | 0.0 | 4.01 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.05 Other | | 0.08388 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59643 ave 59643 max 59643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59643 Ave neighs/atom = 514.164 Neighbor list builds = 201 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620520 -2313.323 -2313.323 2896.4201 -1211.5752 1345.6757 8555.1599 -2313.323 0 620600 -2313.3472 -2313.3472 -224.29703 -644.18233 326.5182 -355.22697 -2313.3472 0 620700 -2313.3474 -2313.3474 -13.837605 -9.8979361 -13.539806 -18.075073 -2313.3474 0 620800 -2313.3474 -2313.3474 -38.773245 -37.457956 -37.050344 -41.811434 -2313.3474 0 620900 -2313.3475 -2313.3475 2.9087859 4.8073418 0.45593807 3.4630779 -2313.3475 0 621000 -2313.3475 -2313.3475 -0.90416344 -0.8402881 -1.0931582 -0.77904403 -2313.3475 0 621100 -2313.3475 -2313.3475 0.07375268 0.02363045 0.070731016 0.12689657 -2313.3475 0 621200 -2313.3475 -2313.3475 0.0092725249 0.024406782 -0.013153203 0.016563996 -2313.3475 0 621300 -2313.3475 -2313.3475 9.1897846e-08 -2.1581817e-07 1.630299e-07 3.2848181e-07 -2313.3475 0 621366 -2313.3475 -2313.3475 3.1405512e-07 3.2384872e-07 2.8292542e-07 3.3539122e-07 -2313.3475 0 Loop time of 1.29765 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 = -2313.32300761 -2313.34745113 -2313.34745113 Force two-norm initial, final = 9.81951 8.01073e-10 Force max component initial, final = 9.25297 3.62744e-10 Final line search alpha, max atom move = 1 3.62744e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94574 | 0.94574 | 0.94574 | 0.0 | 72.88 Neigh | 0.19519 | 0.19519 | 0.19519 | 0.0 | 15.04 Comm | 0.051028 | 0.051028 | 0.051028 | 0.0 | 3.93 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.05 Other | | 0.1048 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59627 ave 59627 max 59627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59627 Ave neighs/atom = 514.026 Neighbor list builds = 215 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621366 -2312.9575 -2312.9575 1782.5774 -938.76828 812.31571 5474.1847 -2312.9575 0 621400 -2312.9675 -2312.9675 86.784007 72.391892 59.665526 128.2946 -2312.9675 0 621500 -2312.9683 -2312.9683 -2.1217301 27.243141 -23.131805 -10.476526 -2312.9683 0 621600 -2312.9683 -2312.9683 1.891471 0.70443519 6.5599692 -1.5899914 -2312.9683 0 621700 -2312.9683 -2312.9683 -3.0557486 -4.9623452 1.1142064 -5.319107 -2312.9683 0 621800 -2312.9683 -2312.9683 -0.60855062 -0.62460335 -0.2757838 -0.92526471 -2312.9683 0 621896 -2312.9683 -2312.9683 -0.25015883 -0.38987016 -0.072340303 -0.28826604 -2312.9683 0 Loop time of 0.850265 on 1 procs for 530 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.95754278 -2312.96829562 -2312.96829562 Force two-norm initial, final = 6.31619 0.000653328 Force max component initial, final = 5.92189 0.000421821 Final line search alpha, max atom move = 1 0.000421821 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59363 | 0.59363 | 0.59363 | 0.0 | 69.82 Neigh | 0.15437 | 0.15437 | 0.15437 | 0.0 | 18.16 Comm | 0.03473 | 0.03473 | 0.03473 | 0.0 | 4.08 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.05 Other | | 0.06699 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 Neighbor list builds = 168 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621896 -2312.7788 -2312.7788 875.29066 -392.98768 394.50254 2624.3571 -2312.7788 0 621900 -2312.7795 -2312.7795 -2371.873 -3681.1817 -3696.287 261.84974 -2312.7795 0 622000 -2312.7814 -2312.7814 41.612098 144.46999 -120.78217 101.14848 -2312.7814 0 622100 -2312.7814 -2312.7814 -0.26774963 -1.3112877 -2.3765546 2.8845934 -2312.7814 0 622200 -2312.7814 -2312.7814 -0.098711875 -0.20498984 0.24557841 -0.3367242 -2312.7814 0 622300 -2312.7814 -2312.7814 0.018395132 0.043391765 0.054087013 -0.042293383 -2312.7814 0 622400 -2312.7814 -2312.7814 0.0017104198 0.0018110763 0.0017953705 0.0015248127 -2312.7814 0 622500 -2312.7814 -2312.7814 -5.9730551e-07 -3.4945055e-06 -1.3674566e-06 3.0700456e-06 -2312.7814 0 622600 -2312.7814 -2312.7814 -1.2011827e-07 -1.0222772e-06 3.7580618e-07 2.8611624e-07 -2312.7814 0 622622 -2312.7814 -2312.7814 4.5837757e-08 7.0162939e-08 4.6570851e-08 2.0779481e-08 -2312.7814 0 Loop time of 1.07327 on 1 procs for 726 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.77881331 -2312.78142577 -2312.78142577 Force two-norm initial, final = 3.02631 1.55854e-10 Force max component initial, final = 2.83936 7.59167e-11 Final line search alpha, max atom move = 1 7.59167e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81109 | 0.81109 | 0.81109 | 0.0 | 75.57 Neigh | 0.12879 | 0.12879 | 0.12879 | 0.0 | 12.00 Comm | 0.04179 | 0.04179 | 0.04179 | 0.0 | 3.89 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.06 Other | | 0.09083 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 Neighbor list builds = 141 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622622 -2312.7856 -2312.7856 -13.47806 5.062182 -5.4358184 -40.060543 -2312.7856 0 622700 -2312.7856 -2312.7856 -0.056141464 -0.22871259 0.74209705 -0.68180886 -2312.7856 0 622800 -2312.7856 -2312.7856 -0.019982663 -0.021286189 -0.032069471 -0.0065923281 -2312.7856 0 622844 -2312.7856 -2312.7856 -0.0012445445 -0.0040137707 0.0094359721 -0.0091558349 -2312.7856 0 Loop time of 0.289969 on 1 procs for 222 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 = -2312.78563546 -2312.78563589 -2312.78563589 Force two-norm initial, final = 0.0451521 1.5839e-05 Force max component initial, final = 0.0433454 1.02097e-05 Final line search alpha, max atom move = 1 1.02097e-05 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24426 | 0.24426 | 0.24426 | 0.0 | 84.24 Neigh | 0.007199 | 0.007199 | 0.007199 | 0.0 | 2.48 Comm | 0.010569 | 0.010569 | 0.010569 | 0.0 | 3.64 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.06 Other | | 0.02773 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622844 -2312.979 -2312.979 -897.84618 404.58844 -409.38681 -2688.7402 -2312.979 0 622900 -2312.9817 -2312.9817 -57.751842 -155.18567 56.619994 -74.689854 -2312.9817 0 623000 -2312.9817 -2312.9817 -29.359011 7.7259378 -36.595098 -59.207874 -2312.9817 0 623100 -2312.9817 -2312.9817 -1.4462206 2.0804202 -4.5634318 -1.8556502 -2312.9817 0 623200 -2312.9817 -2312.9817 0.27572843 -0.11868545 -0.32912956 1.2750003 -2312.9817 0 623300 -2312.9817 -2312.9817 0.0074088461 0.045631296 -0.083474858 0.0600701 -2312.9817 0 623400 -2312.9817 -2312.9817 -7.4242267e-05 -0.0031195355 0.0014595417 0.0014372671 -2312.9817 0 623500 -2312.9817 -2312.9817 -3.3941284e-06 -8.8242036e-06 -1.5203913e-06 1.6220965e-07 -2312.9817 0 623502 -2312.9817 -2312.9817 4.5242038e-05 6.484282e-05 -7.7710351e-05 0.00014859365 -2312.9817 0 Loop time of 0.980305 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 = -2312.97901713 -2312.98174701 -2312.98174701 Force two-norm initial, final = 3.09516 1.94952e-07 Force max component initial, final = 2.90921 1.60778e-07 Final line search alpha, max atom move = 1 1.60778e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72032 | 0.72032 | 0.72032 | 0.0 | 73.48 Neigh | 0.13857 | 0.13857 | 0.13857 | 0.0 | 14.14 Comm | 0.038825 | 0.038825 | 0.038825 | 0.0 | 3.96 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.06 Other | | 0.08179 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 154 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 : 623502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623502 -2313.3582 -2313.3582 -1766.844 918.1788 -809.0577 -5409.6531 -2313.3582 0 623600 -2313.3688 -2313.3688 17.560493 20.146628 30.767192 1.76766 -2313.3688 0 623700 -2313.3689 -2313.3689 0.56056577 15.379609 -11.36657 -2.3313415 -2313.3689 0 623800 -2313.3689 -2313.3689 -3.6626942 -1.8465613 -1.3859876 -7.7555336 -2313.3689 0 623900 -2313.3689 -2313.3689 -0.04288646 0.0068918467 -0.16236009 0.026808861 -2313.3689 0 624000 -2313.3689 -2313.3689 -0.0087023952 -0.035890957 0.017794984 -0.0080112121 -2313.3689 0 624039 -2313.3689 -2313.3689 0.011434677 0.060493085 -0.032330653 0.0061415991 -2313.3689 0 Loop time of 0.890786 on 1 procs for 537 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.35817061 -2313.36887742 -2313.36887742 Force two-norm initial, final = 6.22852 7.5265e-05 Force max component initial, final = 5.85283 6.54385e-05 Final line search alpha, max atom move = 1 6.54385e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58771 | 0.58771 | 0.58771 | 0.0 | 65.98 Neigh | 0.19804 | 0.19804 | 0.19804 | 0.0 | 22.23 Comm | 0.037202 | 0.037202 | 0.037202 | 0.0 | 4.18 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.05 Other | | 0.06732 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 218 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624039 -2313.9208 -2313.9208 -2642.707 1113.3705 -1162.3173 -7879.1743 -2313.9208 0 624100 -2313.9432 -2313.9432 41.269679 -423.59587 296.09248 251.31243 -2313.9432 0 624200 -2313.9441 -2313.9441 -4.3646382 -50.888484 53.152612 -15.358042 -2313.9441 0 624300 -2313.9441 -2313.9441 -7.4800788 -2.0291734 -3.3207152 -17.090348 -2313.9441 0 624400 -2313.9441 -2313.9441 -2.0079749 -1.043069 1.8891112 -6.8699669 -2313.9441 0 624500 -2313.9441 -2313.9441 -0.032235141 0.082470618 0.057383916 -0.23655996 -2313.9441 0 624600 -2313.9441 -2313.9441 0.0066578033 0.0095207458 0.0081655604 0.0022871038 -2313.9441 0 624602 -2313.9441 -2313.9441 0.00025380761 -0.00054129792 -0.00026594431 0.0015686651 -2313.9441 0 Loop time of 0.903752 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 = -2313.9207584 -2313.94408968 -2313.94408968 Force two-norm initial, final = 9.0377 2.84251e-06 Force max component initial, final = 8.52351 1.69697e-06 Final line search alpha, max atom move = 1 1.69697e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61786 | 0.61786 | 0.61786 | 0.0 | 68.37 Neigh | 0.17792 | 0.17792 | 0.17792 | 0.0 | 19.69 Comm | 0.037315 | 0.037315 | 0.037315 | 0.0 | 4.13 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.06 Other | | 0.07 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 196 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624602 -2314.6608 -2314.6608 -3364.8094 1532.6509 -1491.5664 -10135.513 -2314.6608 0 624700 -2314.7001 -2314.7001 14.93604 19.682329 14.698322 10.427468 -2314.7001 0 624800 -2314.7002 -2314.7002 0.0042883462 0.89163948 -14.41081 13.532036 -2314.7002 0 624900 -2314.7002 -2314.7002 -10.755249 -5.9528783 -8.9200683 -17.3928 -2314.7002 0 625000 -2314.7002 -2314.7002 -4.4599705 -1.2666708 -5.3695527 -6.7436881 -2314.7002 0 625100 -2314.7002 -2314.7002 0.58252814 -0.94223224 0.71078592 1.9790307 -2314.7002 0 625200 -2314.7002 -2314.7002 0.019810396 0.021024502 -0.015268293 0.053674978 -2314.7002 0 625300 -2314.7002 -2314.7002 0.0071175181 0.030340232 0.0034640993 -0.012451777 -2314.7002 0 625400 -2314.7002 -2314.7002 -0.00012259068 -4.8038639e-05 -0.00024816709 -7.1566314e-05 -2314.7002 0 625414 -2314.7002 -2314.7002 -0.00016287916 -0.00010290601 -0.00021641975 -0.00016931171 -2314.7002 0 Loop time of 1.26543 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.66080547 -2314.70021081 -2314.70021081 Force two-norm initial, final = 11.6424 3.17701e-07 Force max component initial, final = 10.9622 2.34017e-07 Final line search alpha, max atom move = 1 2.34017e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89159 | 0.89159 | 0.89159 | 0.0 | 70.46 Neigh | 0.22004 | 0.22004 | 0.22004 | 0.0 | 17.39 Comm | 0.051481 | 0.051481 | 0.051481 | 0.0 | 4.07 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.06 Other | | 0.1014 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 244 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625414 -2315.5616 -2315.5616 -4112.5683 1776.9766 -1983.145 -12131.536 -2315.5616 0 625500 -2315.6184 -2315.6184 23.394138 -270.3177 366.88082 -26.380707 -2315.6184 0 625600 -2315.6189 -2315.6189 -23.043566 -54.334478 -52.467853 37.671634 -2315.6189 0 625700 -2315.6189 -2315.6189 -0.8122751 6.7290325 -11.879745 2.7138875 -2315.6189 0 625800 -2315.6189 -2315.6189 -0.58624037 -2.2477126 2.1758532 -1.6868617 -2315.6189 0 625900 -2315.6189 -2315.6189 -0.44832102 -0.20514577 -0.67759871 -0.4622186 -2315.6189 0 625971 -2315.6189 -2315.6189 0.20610102 -0.046017823 0.30744629 0.3568746 -2315.6189 0 Loop time of 0.89782 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 = -2315.5616419 -2315.61888575 -2315.61888575 Force two-norm initial, final = 13.9559 0.000582041 Force max component initial, final = 13.1176 0.000385894 Final line search alpha, max atom move = 1 0.000385894 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61272 | 0.61272 | 0.61272 | 0.0 | 68.25 Neigh | 0.17784 | 0.17784 | 0.17784 | 0.0 | 19.81 Comm | 0.037183 | 0.037183 | 0.037183 | 0.0 | 4.14 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.06 Other | | 0.06946 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 198 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625971 -2316.5891 -2316.5891 -4585.5965 2105.266 -2334.5749 -13527.481 -2316.5891 0 626000 -2316.655 -2316.655 179.99021 -273.60786 -31.650046 845.22854 -2316.655 0 626100 -2316.6616 -2316.6616 27.145055 -26.776219 89.216387 18.994997 -2316.6616 0 626200 -2316.6619 -2316.6619 12.53328 1.0818627 23.180425 13.337553 -2316.6619 0 626300 -2316.6619 -2316.6619 -5.2395361 -5.6849295 -3.4107833 -6.6228954 -2316.6619 0 626400 -2316.6619 -2316.6619 -0.64924336 -0.62204482 -0.66938175 -0.65630351 -2316.6619 0 626500 -2316.6619 -2316.6619 0.061570697 -0.11949263 0.25878547 0.045419246 -2316.6619 0 626600 -2316.6619 -2316.6619 0.085190818 0.18498835 0.0046298818 0.065954222 -2316.6619 0 626695 -2316.6619 -2316.6619 0.014892435 0.066387034 -0.021148947 -0.00056078267 -2316.6619 0 Loop time of 1.18434 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.58908643 -2316.66192303 -2316.66192303 Force two-norm initial, final = 15.6038 8.98365e-05 Force max component initial, final = 14.6225 7.1729e-05 Final line search alpha, max atom move = 1 7.1729e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83185 | 0.83185 | 0.83185 | 0.0 | 70.24 Neigh | 0.21129 | 0.21129 | 0.21129 | 0.0 | 17.84 Comm | 0.047909 | 0.047909 | 0.047909 | 0.0 | 4.05 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.05 Other | | 0.09254 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 230 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626695 -2317.68 -2317.68 -4735.544 2356.9217 -2633.1135 -13930.44 -2317.68 0 626700 -2317.7329 -2317.7329 -611.20364 3324.7482 -2150.1021 -3008.257 -2317.7329 0 626800 -2317.7572 -2317.7572 -831.80924 -1626.7222 -138.79379 -729.91178 -2317.7572 0 626900 -2317.7585 -2317.7585 -8.2802375 8.207577 -20.079326 -12.968964 -2317.7585 0 627000 -2317.7585 -2317.7585 -9.1173408 9.2260532 -12.964355 -23.61372 -2317.7585 0 627100 -2317.7585 -2317.7585 -0.93249543 0.38432928 -4.4351778 1.2533622 -2317.7585 0 627200 -2317.7585 -2317.7585 0.3933205 0.44158277 0.692632 0.045746735 -2317.7585 0 627300 -2317.7585 -2317.7585 -0.051957398 -0.095078904 -0.077377763 0.016584473 -2317.7585 0 627400 -2317.7585 -2317.7585 -0.0048670336 -0.0042689624 -0.0051862703 -0.0051458681 -2317.7585 0 627500 -2317.7585 -2317.7585 -0.001557738 0.0012677914 -0.0031195054 -0.0028215001 -2317.7585 0 627595 -2317.7585 -2317.7585 -2.4639639e-06 2.107408e-05 -1.6863744e-05 -1.1602227e-05 -2317.7585 0 Loop time of 1.35261 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.68004892 -2317.75853839 -2317.75853839 Force two-norm initial, final = 16.1509 3.59742e-08 Force max component initial, final = 15.0529 2.27613e-08 Final line search alpha, max atom move = 1 2.27613e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98827 | 0.98827 | 0.98827 | 0.0 | 73.06 Neigh | 0.19515 | 0.19515 | 0.19515 | 0.0 | 14.43 Comm | 0.05456 | 0.05456 | 0.05456 | 0.0 | 4.03 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.06 Other | | 0.1136 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 216 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627595 -2318.7158 -2318.7158 -4399.0056 2546.4875 -2816.233 -12927.271 -2318.7158 0 627600 -2318.7618 -2318.7618 -625.67941 3548.0376 -2561.0778 -2863.9981 -2318.7618 0 627700 -2318.7839 -2318.7839 -256.75239 -364.19857 -46.586678 -359.47194 -2318.7839 0 627800 -2318.7847 -2318.7847 -83.711596 -97.852539 30.990395 -184.27264 -2318.7847 0 627900 -2318.7847 -2318.7847 -3.303566 -30.70778 11.785852 9.0112306 -2318.7847 0 628000 -2318.7847 -2318.7847 -1.3018121 -2.1595142 -2.0366414 0.29071926 -2318.7847 0 628100 -2318.7847 -2318.7847 0.00018274944 -0.019320954 -0.016684485 0.036553688 -2318.7847 0 628200 -2318.7847 -2318.7847 0.0020389207 0.0003740242 0.015358949 -0.0096162108 -2318.7847 0 628300 -2318.7847 -2318.7847 1.7227117e-06 3.1414161e-05 -8.0391559e-06 -1.820687e-05 -2318.7847 0 628400 -2318.7847 -2318.7847 -1.1220213e-06 -1.2799887e-06 -8.6812884e-07 -1.2179463e-06 -2318.7847 0 628451 -2318.7847 -2318.7847 1.9835009e-08 2.3626662e-09 1.1024711e-07 -5.3104752e-08 -2318.7847 0 Loop time of 1.27544 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 = -2318.71580778 -2318.78468386 -2318.78468386 Force two-norm initial, final = 15.1365 2.4268e-10 Force max component initial, final = 13.9642 1.19065e-10 Final line search alpha, max atom move = 1 1.19065e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92974 | 0.92974 | 0.92974 | 0.0 | 72.90 Neigh | 0.18507 | 0.18507 | 0.18507 | 0.0 | 14.51 Comm | 0.052462 | 0.052462 | 0.052462 | 0.0 | 4.11 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.06 Other | | 0.1073 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 207 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628451 -2319.5241 -2319.5241 -3365.799 2609.7783 -2815.4889 -9891.6866 -2319.5241 0 628500 -2319.5621 -2319.5621 -72.047638 -55.436092 -7.7647884 -152.94203 -2319.5621 0 628600 -2319.5642 -2319.5642 64.635041 142.52547 -61.329781 112.70944 -2319.5642 0 628700 -2319.5643 -2319.5643 -2.077031 -1.7434544 -0.57874463 -3.908894 -2319.5643 0 628800 -2319.5643 -2319.5643 -3.3884405 9.9781836 -7.5237432 -12.619762 -2319.5643 0 628900 -2319.5643 -2319.5643 0.67308951 1.0003917 0.77208331 0.2467935 -2319.5643 0 629000 -2319.5643 -2319.5643 0.015198454 0.008468251 0.098037343 -0.060910233 -2319.5643 0 629100 -2319.5643 -2319.5643 0.0018194246 0.0027066472 5.149827e-05 0.0027001285 -2319.5643 0 629200 -2319.5643 -2319.5643 1.3993758e-06 2.8419126e-06 1.6831339e-06 -3.269191e-07 -2319.5643 0 629214 -2319.5643 -2319.5643 -2.7564914e-07 -1.4762114e-07 -4.6926485e-07 -2.1006143e-07 -2319.5643 0 Loop time of 1.17063 on 1 procs for 763 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.5240754 -2319.56432693 -2319.56432693 Force two-norm initial, final = 11.8996 8.30614e-10 Force max component initial, final = 10.6817 5.06688e-10 Final line search alpha, max atom move = 1 5.06688e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82837 | 0.82837 | 0.82837 | 0.0 | 70.76 Neigh | 0.19726 | 0.19726 | 0.19726 | 0.0 | 16.85 Comm | 0.048261 | 0.048261 | 0.048261 | 0.0 | 4.12 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.05 Other | | 0.09596 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 220 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629214 -2319.8867 -2319.8867 -1421.0541 2602.5976 -2506.2462 -4359.5136 -2319.8867 0 629300 -2319.8946 -2319.8946 -37.646708 -97.10272 16.872636 -32.710042 -2319.8946 0 629400 -2319.8947 -2319.8947 -10.842583 -10.880429 -8.2589399 -13.38838 -2319.8947 0 629500 -2319.8947 -2319.8947 -8.4155284 -3.7217925 -13.160682 -8.3641108 -2319.8947 0 629600 -2319.8947 -2319.8947 0.11404929 0.30023999 0.076367293 -0.034459413 -2319.8947 0 629700 -2319.8947 -2319.8947 0.0015209973 0.0013327881 -0.01011503 0.013345234 -2319.8947 0 629790 -2319.8947 -2319.8947 0.0011943272 0.003390694 0.00051000244 -0.00031771482 -2319.8947 0 Loop time of 0.856378 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.88672111 -2319.89470382 -2319.89470382 Force two-norm initial, final = 6.27739 3.85778e-06 Force max component initial, final = 4.70663 3.65978e-06 Final line search alpha, max atom move = 1 3.65978e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62801 | 0.62801 | 0.62801 | 0.0 | 73.33 Neigh | 0.12195 | 0.12195 | 0.12195 | 0.0 | 14.24 Comm | 0.034159 | 0.034159 | 0.034159 | 0.0 | 3.99 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.06 Other | | 0.07165 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629790 -2319.6294 -2319.6294 1213.581 2314.1662 -1966.4032 3292.98 -2319.6294 0 629800 -2319.6328 -2319.6328 618.23283 1784.0527 -263.73782 334.38367 -2319.6328 0 629900 -2319.6337 -2319.6337 49.516685 101.68955 14.172921 32.687586 -2319.6337 0 630000 -2319.6337 -2319.6337 -1.1324438 -0.8682964 -1.2486977 -1.2803373 -2319.6337 0 630100 -2319.6337 -2319.6337 -9.440357 2.7755262 -25.297978 -5.7986192 -2319.6337 0 630200 -2319.6337 -2319.6337 0.22297097 0.30347217 -0.045783112 0.41122385 -2319.6337 0 630235 -2319.6337 -2319.6337 0.016051993 0.17666994 0.28838012 -0.41689408 -2319.6337 0 Loop time of 0.707364 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 = -2319.62938886 -2319.6336807 -2319.6336807 Force two-norm initial, final = 4.95545 0.000584509 Force max component initial, final = 3.55485 0.00045004 Final line search alpha, max atom move = 1 0.00045004 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48747 | 0.48747 | 0.48747 | 0.0 | 68.91 Neigh | 0.13472 | 0.13472 | 0.13472 | 0.0 | 19.04 Comm | 0.028977 | 0.028977 | 0.028977 | 0.0 | 4.10 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.05 Other | | 0.05571 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630235 -2318.738 -2318.738 4136.7621 1843.152 -1129.2207 11696.355 -2318.738 0 630300 -2318.7859 -2318.7859 -388.60164 -309.31555 -315.98006 -540.50931 -2318.7859 0 630400 -2318.7868 -2318.7868 0.83665974 15.689865 -3.7351516 -9.4447346 -2318.7868 0 630500 -2318.7868 -2318.7868 -10.929502 2.8210822 -31.927808 -3.6817791 -2318.7868 0 630600 -2318.7868 -2318.7868 -7.9077695 -14.741156 -3.8159357 -5.1662171 -2318.7868 0 630700 -2318.7868 -2318.7868 1.749911 2.5303931 0.42388485 2.2954549 -2318.7868 0 630800 -2318.7868 -2318.7868 1.0574976 0.33272226 2.0927601 0.7470105 -2318.7868 0 630900 -2318.7868 -2318.7868 0.035512645 0.10831367 0.071855051 -0.073630784 -2318.7868 0 631000 -2318.7868 -2318.7868 -2.173695e-06 -7.2393738e-06 -8.7181693e-06 9.436458e-06 -2318.7868 0 631100 -2318.7868 -2318.7868 4.6561296e-08 2.1748924e-07 8.7940276e-08 -1.6574563e-07 -2318.7868 0 631108 -2318.7868 -2318.7868 2.4936572e-08 1.879701e-07 3.326107e-08 -1.4642145e-07 -2318.7868 0 Loop time of 1.31755 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 = -2318.73801672 -2318.78679143 -2318.78679143 Force two-norm initial, final = 13.3931 2.99442e-10 Force max component initial, final = 12.6274 2.02988e-10 Final line search alpha, max atom move = 1 2.02988e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95214 | 0.95214 | 0.95214 | 0.0 | 72.27 Neigh | 0.2032 | 0.2032 | 0.2032 | 0.0 | 15.42 Comm | 0.053138 | 0.053138 | 0.053138 | 0.0 | 4.03 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.06 Other | | 0.1082 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 226 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631108 -2317.3879 -2317.3879 6401.8104 1063.551 -381.44002 18523.32 -2317.3879 0 631200 -2317.5044 -2317.5044 182.6932 778.15077 -230.57997 0.50879624 -2317.5044 0 631300 -2317.5049 -2317.5049 -59.952731 -39.004297 -68.567611 -72.286286 -2317.5049 0 631400 -2317.5049 -2317.5049 -11.06473 -16.001047 -3.8293317 -13.363812 -2317.5049 0 631500 -2317.5049 -2317.5049 -7.7087362 -8.9648025 -5.410906 -8.7505001 -2317.5049 0 631600 -2317.5049 -2317.5049 -0.064908203 -1.2992557 1.5791065 -0.47457546 -2317.5049 0 631700 -2317.5049 -2317.5049 0.38219879 0.25747575 0.049588598 0.83953204 -2317.5049 0 631800 -2317.5049 -2317.5049 -0.0058533057 0.11514462 -0.031868537 -0.100836 -2317.5049 0 631900 -2317.5049 -2317.5049 0.00023116509 0.00016361457 0.00026764985 0.00026223085 -2317.5049 0 631929 -2317.5049 -2317.5049 1.2526211e-06 7.5943153e-06 1.0122236e-05 -1.3958688e-05 -2317.5049 0 Loop time of 1.27486 on 1 procs for 821 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.38793087 -2317.50493041 -2317.50493041 Force two-norm initial, final = 20.9227 3.56795e-08 Force max component initial, final = 20.0028 1.50724e-08 Final line search alpha, max atom move = 1 1.50724e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89477 | 0.89477 | 0.89477 | 0.0 | 70.19 Neigh | 0.22471 | 0.22471 | 0.22471 | 0.0 | 17.63 Comm | 0.05236 | 0.05236 | 0.05236 | 0.0 | 4.11 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.06 Other | | 0.1022 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 250 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631929 -2315.8315 -2315.8315 7657.5857 116.46733 237.70678 22618.583 -2315.8315 0 632000 -2315.9947 -2315.9947 -2081.1156 3125.7763 -2124.6384 -7244.4847 -2315.9947 0 632100 -2315.9989 -2315.9989 -5.7869663 -10.469411 -10.346643 3.4551554 -2315.9989 0 632200 -2315.9989 -2315.9989 -25.681441 -3.7613288 -106.88273 33.599738 -2315.9989 0 632300 -2315.9989 -2315.9989 9.5755408 3.3768573 14.113394 11.236371 -2315.9989 0 632400 -2315.9989 -2315.9989 -0.0030502087 0.00786597 0.0013995763 -0.018416172 -2315.9989 0 632500 -2315.9989 -2315.9989 0.00099082241 0.0012882103 0.0019840461 -0.00029978913 -2315.9989 0 632600 -2315.9989 -2315.9989 7.7860229e-06 1.9206911e-05 -9.2513086e-07 5.0762881e-06 -2315.9989 0 632700 -2315.9989 -2315.9989 -2.3330762e-07 1.060136e-07 -1.6395905e-06 8.3365401e-07 -2315.9989 0 632703 -2315.9989 -2315.9989 3.1703751e-07 2.605054e-07 3.3310288e-07 3.5750424e-07 -2315.9989 0 Loop time of 1.26831 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.831527 -2315.99893141 -2315.99893141 Force two-norm initial, final = 25.498 8.1686e-10 Force max component initial, final = 24.4348 3.8618e-10 Final line search alpha, max atom move = 1 3.8618e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86907 | 0.86907 | 0.86907 | 0.0 | 68.52 Neigh | 0.24838 | 0.24838 | 0.24838 | 0.0 | 19.58 Comm | 0.0523 | 0.0523 | 0.0523 | 0.0 | 4.12 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.05 Other | | 0.09774 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 277 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632703 -2314.2658 -2314.2658 8118.6453 -398.81824 559.00351 24195.751 -2314.2658 0 632800 -2314.4458 -2314.4458 1421.8349 503.75591 951.14371 2810.6051 -2314.4458 0 632900 -2314.4502 -2314.4502 -12.112421 -15.596016 -11.981205 -8.7600404 -2314.4502 0 633000 -2314.4502 -2314.4502 9.4100854 14.136673 4.5960579 9.4975254 -2314.4502 0 633100 -2314.4503 -2314.4503 -0.64069662 -2.9014772 -5.4717622 6.4511495 -2314.4503 0 633200 -2314.4503 -2314.4503 -0.72224779 -1.1771967 -2.1931511 1.2036045 -2314.4503 0 633300 -2314.4503 -2314.4503 0.055535534 0.18292172 0.19544715 -0.21176226 -2314.4503 0 633400 -2314.4503 -2314.4503 0.00057751278 -0.0069505241 -0.013946832 0.022629895 -2314.4503 0 633500 -2314.4503 -2314.4503 0.00010171676 6.2048138e-05 7.5545226e-05 0.0001675569 -2314.4503 0 633600 -2314.4503 -2314.4503 3.1406954e-07 -1.175542e-07 1.4691749e-07 9.1284531e-07 -2314.4503 0 633649 -2314.4503 -2314.4503 -1.3926593e-07 -8.7704911e-07 4.6969889e-09 4.5455434e-07 -2314.4503 0 Loop time of 1.4411 on 1 procs for 946 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.2657618 -2314.45026565 -2314.45026565 Force two-norm initial, final = 27.2549 1.07185e-09 Force max component initial, final = 26.151 9.48527e-10 Final line search alpha, max atom move = 1 9.48527e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0287 | 1.0287 | 1.0287 | 0.0 | 71.39 Neigh | 0.23289 | 0.23289 | 0.23289 | 0.0 | 16.16 Comm | 0.059341 | 0.059341 | 0.059341 | 0.0 | 4.12 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.06 Other | | 0.1191 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 260 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633649 -2312.8052 -2312.8052 7743.9454 -958.53542 696.57046 23493.801 -2312.8052 0 633700 -2312.9697 -2312.9697 -1298.5269 258.11669 -1012.5987 -3141.0988 -2312.9697 0 633800 -2312.9769 -2312.9769 -13.498721 29.622995 -52.958617 -17.160541 -2312.9769 0 633900 -2312.977 -2312.977 8.8515111 -18.058776 18.241628 26.371681 -2312.977 0 634000 -2312.977 -2312.977 2.8186546 -0.25996823 9.4857074 -0.7697753 -2312.977 0 634100 -2312.977 -2312.977 -0.92721649 -1.6032062 0.21265853 -1.3911018 -2312.977 0 634200 -2312.977 -2312.977 0.22316083 1.6943289 -0.91227911 -0.11256726 -2312.977 0 634300 -2312.977 -2312.977 0.42435288 0.15022113 0.031182601 1.0916549 -2312.977 0 634400 -2312.977 -2312.977 -0.1271605 0.012632311 -0.33995934 -0.054154458 -2312.977 0 634500 -2312.977 -2312.977 -0.0020562815 -0.0043591167 -0.0032045426 0.0013948149 -2312.977 0 634600 -2312.977 -2312.977 -2.1372292e-05 -1.4054166e-06 -2.5634615e-05 -3.7076844e-05 -2312.977 0 634700 -2312.977 -2312.977 2.1225317e-05 2.5782446e-05 1.1849013e-05 2.6044491e-05 -2312.977 0 634798 -2312.977 -2312.977 -1.0900424e-07 -1.2194161e-07 -9.3550296e-08 -1.1152081e-07 -2312.977 0 Loop time of 1.71465 on 1 procs for 1149 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.80515622 -2312.9770091 -2312.9770091 Force two-norm initial, final = 26.4745 2.68818e-10 Force max component initial, final = 25.4055 1.31945e-10 Final line search alpha, max atom move = 1 1.31945e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2602 | 1.2602 | 1.2602 | 0.0 | 73.50 Neigh | 0.24012 | 0.24012 | 0.24012 | 0.0 | 14.00 Comm | 0.068712 | 0.068712 | 0.068712 | 0.0 | 4.01 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.06 Other | | 0.1444 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 267 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634798 -2312.4888 -2312.4888 2336.9277 548.48222 -683.88265 7146.1834 -2312.4888 0 634800 -2312.4899 -2312.4899 188.25357 766.17231 988.41642 -1189.828 -2312.4899 0 634900 -2312.5058 -2312.5058 -119.08354 -440.09981 159.19024 -76.341065 -2312.5058 0 635000 -2312.506 -2312.506 22.289268 42.692869 5.2442431 18.930691 -2312.506 0 635100 -2312.506 -2312.506 -3.8202953 -8.0667208 -1.9283883 -1.4657769 -2312.506 0 635200 -2312.506 -2312.506 -3.7230096 -2.8145896 -1.092802 -7.2616373 -2312.506 0 635300 -2312.506 -2312.506 -0.049567646 0.50360868 -0.11492687 -0.53738475 -2312.506 0 635389 -2312.506 -2312.506 -0.044097614 -0.19339496 -0.013957422 0.075059539 -2312.506 0 Loop time of 0.940289 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 = -2312.48878665 -2312.50600032 -2312.50600032 Force two-norm initial, final = 8.09519 0.000295662 Force max component initial, final = 7.73162 0.000209272 Final line search alpha, max atom move = 1 0.000209272 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64799 | 0.64799 | 0.64799 | 0.0 | 68.91 Neigh | 0.17792 | 0.17792 | 0.17792 | 0.0 | 18.92 Comm | 0.039226 | 0.039226 | 0.039226 | 0.0 | 4.17 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.05 Other | | 0.07453 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 197 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635389 -2311.0241 -2311.0241 7285.41 -1014.8923 563.91875 22307.204 -2311.0241 0 635400 -2311.1441 -2311.1441 -1078.6564 -284.73288 -1448.4777 -1502.7585 -2311.1441 0 635500 -2311.1727 -2311.1727 -536.63763 -512.96444 -853.74904 -243.19941 -2311.1727 0 635600 -2311.173 -2311.173 -23.469005 -29.209426 -11.459384 -29.738206 -2311.173 0 635700 -2311.1731 -2311.1731 -3.3883106 -3.346859 -2.9251907 -3.8928821 -2311.1731 0 635800 -2311.1731 -2311.1731 -5.0261677 -8.1467842 -0.72351449 -6.2082044 -2311.1731 0 635900 -2311.1731 -2311.1731 -0.12517501 0.58225768 -0.2113236 -0.7464591 -2311.1731 0 636000 -2311.1731 -2311.1731 -0.32148774 -0.69342076 -0.70126788 0.43022541 -2311.1731 0 Loop time of 1.01868 on 1 procs for 611 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.02405766 -2311.17306419 -2311.17306419 Force two-norm initial, final = 25.0891 0.00122029 Force max component initial, final = 24.1387 0.000759186 Final line search alpha, max atom move = 1 0.000759186 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67028 | 0.67028 | 0.67028 | 0.0 | 65.80 Neigh | 0.22695 | 0.22695 | 0.22695 | 0.0 | 22.28 Comm | 0.043612 | 0.043612 | 0.043612 | 0.0 | 4.28 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.05 Other | | 0.07722 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 Neighbor list builds = 251 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636000 -2309.9139 -2309.9139 6127.4503 -1235.6157 544.79924 19073.167 -2309.9139 0 636100 -2310.0255 -2310.0255 -152.84535 -197.75539 -115.31749 -145.46318 -2310.0255 0 636200 -2310.0263 -2310.0263 -13.129666 -18.398401 21.576304 -42.5669 -2310.0263 0 636300 -2310.0263 -2310.0263 -0.1016521 -3.1243355 -1.9226184 4.7419976 -2310.0263 0 636400 -2310.0263 -2310.0263 -2.2712438 -2.8524877 -12.309473 8.348229 -2310.0263 0 636500 -2310.0263 -2310.0263 -0.040402144 -0.09535975 0.1183504 -0.14419709 -2310.0263 0 636600 -2310.0263 -2310.0263 0.078465007 0.051445884 0.070666962 0.11328217 -2310.0263 0 636700 -2310.0263 -2310.0263 0.0065468964 0.035451679 -0.024486386 0.008675396 -2310.0263 0 636800 -2310.0263 -2310.0263 -0.00019399225 -0.0002234954 -0.00021396313 -0.00014451823 -2310.0263 0 636900 -2310.0263 -2310.0263 9.7789615e-07 1.5724441e-06 4.1499658e-07 9.4624777e-07 -2310.0263 0 636912 -2310.0263 -2310.0263 2.4016225e-07 3.7637845e-07 7.3603068e-08 2.7050523e-07 -2310.0263 0 Loop time of 1.40108 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.91390845 -2310.02628781 -2310.02628781 Force two-norm initial, final = 21.4932 6.86832e-10 Force max component initial, final = 20.6496 4.0769e-10 Final line search alpha, max atom move = 1 4.0769e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0008 | 1.0008 | 1.0008 | 0.0 | 71.43 Neigh | 0.22954 | 0.22954 | 0.22954 | 0.0 | 16.38 Comm | 0.056352 | 0.056352 | 0.056352 | 0.0 | 4.02 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.06 Other | | 0.1135 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 254 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636912 -2308.989 -2308.989 5059.1527 -1256.4545 407.49026 16026.422 -2308.989 0 637000 -2309.0679 -2309.0679 -84.890266 -36.532189 -133.55192 -84.586687 -2309.0679 0 637100 -2309.069 -2309.069 -27.657975 -21.394351 -11.705206 -49.874367 -2309.069 0 637200 -2309.0691 -2309.0691 15.904222 22.260606 20.199274 5.2527855 -2309.0691 0 637300 -2309.0691 -2309.0691 -0.9168268 -1.7614779 1.2482185 -2.237221 -2309.0691 0 637333 -2309.0691 -2309.0691 0.20949971 0.087187238 0.30995013 0.23136176 -2309.0691 0 Loop time of 0.736331 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.98899865 -2309.06907318 -2309.06907318 Force two-norm initial, final = 18.0697 0.000680523 Force max component initial, final = 17.3586 0.000335829 Final line search alpha, max atom move = 1 0.000335829 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46217 | 0.46217 | 0.46217 | 0.0 | 62.77 Neigh | 0.18878 | 0.18878 | 0.18878 | 0.0 | 25.64 Comm | 0.032021 | 0.032021 | 0.032021 | 0.0 | 4.35 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.05 Other | | 0.05293 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 208 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637333 -2308.2459 -2308.2459 4034.2879 -1159.4518 365.37399 12896.942 -2308.2459 0 637400 -2308.2971 -2308.2971 -297.20203 -130.3008 -471.7359 -289.5694 -2308.2971 0 637500 -2308.2987 -2308.2987 52.473447 -18.614756 106.38128 69.653813 -2308.2987 0 637600 -2308.2987 -2308.2987 -1.1323014 -1.5594506 -1.3161724 -0.52128128 -2308.2987 0 637700 -2308.2987 -2308.2987 -0.40744996 0.27088128 -0.13137337 -1.3618578 -2308.2987 0 637800 -2308.2987 -2308.2987 0.094368444 -0.58119296 0.25811363 0.60618465 -2308.2987 0 637900 -2308.2987 -2308.2987 0.013328526 -0.088854932 -0.069282124 0.19812264 -2308.2987 0 638000 -2308.2987 -2308.2987 0.00042064698 0.002753153 -0.0025855135 0.0010943014 -2308.2987 0 638100 -2308.2987 -2308.2987 -0.0032400814 -0.0012848447 -0.0054610129 -0.0029743868 -2308.2987 0 638187 -2308.2987 -2308.2987 1.9717917e-07 -9.8791803e-07 1.3007333e-06 2.7872224e-07 -2308.2987 0 Loop time of 1.28301 on 1 procs for 854 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.24594446 -2308.29869001 -2308.29869001 Force two-norm initial, final = 14.5554 2.13442e-09 Force max component initial, final = 13.9743 1.40978e-09 Final line search alpha, max atom move = 1 1.40978e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93859 | 0.93859 | 0.93859 | 0.0 | 73.16 Neigh | 0.18693 | 0.18693 | 0.18693 | 0.0 | 14.57 Comm | 0.050802 | 0.050802 | 0.050802 | 0.0 | 3.96 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.06 Other | | 0.1058 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 206 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638187 -2307.6777 -2307.6777 3111.1818 -908.51266 323.89782 9918.1603 -2307.6777 0 638200 -2307.7029 -2307.7029 380.38379 368.19795 281.72277 491.23064 -2307.7029 0 638300 -2307.7089 -2307.7089 205.66142 1426.0392 -187.45389 -621.60109 -2307.7089 0 638400 -2307.7091 -2307.7091 5.6734888 3.6079349 5.4387409 7.9737906 -2307.7091 0 638500 -2307.7091 -2307.7091 1.5374292 1.3561107 1.8715251 1.3846517 -2307.7091 0 638600 -2307.7091 -2307.7091 -1.4654338 -2.3844279 -2.9611081 0.94923456 -2307.7091 0 638700 -2307.7091 -2307.7091 -0.30506097 0.027492647 -0.45580012 -0.48687543 -2307.7091 0 638800 -2307.7091 -2307.7091 0.011055499 0.022365804 -0.066135368 0.076936061 -2307.7091 0 638900 -2307.7091 -2307.7091 -0.11248178 -0.19088864 -0.00034515471 -0.14621155 -2307.7091 0 638918 -2307.7091 -2307.7091 0.010313922 0.065213279 -0.056763305 0.022491792 -2307.7091 0 Loop time of 1.14488 on 1 procs for 731 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.67766 -2307.70909781 -2307.70909781 Force two-norm initial, final = 11.1914 0.00010016 Force max component initial, final = 10.75 7.07017e-05 Final line search alpha, max atom move = 1 7.07017e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84084 | 0.84084 | 0.84084 | 0.0 | 73.44 Neigh | 0.16829 | 0.16829 | 0.16829 | 0.0 | 14.70 Comm | 0.044242 | 0.044242 | 0.044242 | 0.0 | 3.86 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.05 Other | | 0.09074 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 186 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638918 -2307.2785 -2307.2785 2156.8819 -704.32077 205.32689 6969.6394 -2307.2785 0 639000 -2307.294 -2307.294 -175.90267 -129.71458 -1035.9995 638.00606 -2307.294 0 639100 -2307.2942 -2307.2942 12.354372 -14.041473 33.55473 17.54986 -2307.2942 0 639200 -2307.2942 -2307.2942 0.90021482 -12.108117 9.3596429 5.4491187 -2307.2942 0 639300 -2307.2942 -2307.2942 2.2986518 -1.5888135 9.8193261 -1.3345573 -2307.2942 0 639400 -2307.2942 -2307.2942 -0.18912822 -0.12495686 -0.36799977 -0.074428039 -2307.2942 0 639500 -2307.2942 -2307.2942 -0.062626058 0.0091701909 -0.07139233 -0.12565603 -2307.2942 0 639532 -2307.2942 -2307.2942 -0.089168776 -0.13056438 -0.068451757 -0.068490188 -2307.2942 0 Loop time of 0.940096 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.27848696 -2307.29420665 -2307.29420665 Force two-norm initial, final = 7.86806 0.000204126 Force max component initial, final = 7.55604 0.000141576 Final line search alpha, max atom move = 1 0.000141576 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67348 | 0.67348 | 0.67348 | 0.0 | 71.64 Neigh | 0.15196 | 0.15196 | 0.15196 | 0.0 | 16.16 Comm | 0.037791 | 0.037791 | 0.037791 | 0.0 | 4.02 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.06 Other | | 0.07616 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 168 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 : 639532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639532 -2307.0425 -2307.0425 1259.1181 -423.18873 101.15565 4099.3874 -2307.0425 0 639600 -2307.0479 -2307.0479 104.68546 55.660485 -37.486983 295.88287 -2307.0479 0 639700 -2307.0481 -2307.0481 -0.86642721 -2.1607778 0.068338316 -0.5068422 -2307.0481 0 639800 -2307.0481 -2307.0481 -2.5961032 10.91362 -14.146865 -4.5550644 -2307.0481 0 639900 -2307.0481 -2307.0481 -0.090478953 -0.11900504 -0.057275994 -0.095155827 -2307.0481 0 640000 -2307.0481 -2307.0481 0.35772306 0.44748318 0.65332744 -0.02764145 -2307.0481 0 640005 -2307.0481 -2307.0481 -0.42950566 -0.61624948 -0.40905 -0.26321749 -2307.0481 0 Loop time of 0.761749 on 1 procs for 473 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.04254602 -2307.04807049 -2307.04807049 Force two-norm initial, final = 4.62765 0.000871375 Force max component initial, final = 4.44507 0.00066829 Final line search alpha, max atom move = 1 0.00066829 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53629 | 0.53629 | 0.53629 | 0.0 | 70.40 Neigh | 0.13473 | 0.13473 | 0.13473 | 0.0 | 17.69 Comm | 0.030687 | 0.030687 | 0.030687 | 0.0 | 4.03 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.05 Other | | 0.05952 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 148 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640005 -2306.9685 -2306.9685 459.92448 -26.247691 62.01209 1344.009 -2306.9685 0 640100 -2306.9691 -2306.9691 -10.036312 -24.519472 -0.18790461 -5.4015595 -2306.9691 0 640200 -2306.9691 -2306.9691 -2.8289926 3.270425 -8.9395526 -2.81785 -2306.9691 0 640300 -2306.9691 -2306.9691 -1.0397595 -2.0496811 -1.891835 0.82223768 -2306.9691 0 640400 -2306.9691 -2306.9691 -0.042903861 -0.09859703 -0.035474726 0.0053601717 -2306.9691 0 640500 -2306.9691 -2306.9691 -0.00026598584 -0.00030236827 -0.00019068004 -0.00030490923 -2306.9691 0 640600 -2306.9691 -2306.9691 -1.0437177e-06 -1.3557628e-05 -7.8550878e-07 1.1211984e-05 -2306.9691 0 640646 -2306.9691 -2306.9691 3.0321556e-08 -4.0644522e-07 -5.1218673e-08 5.4862856e-07 -2306.9691 0 Loop time of 0.931663 on 1 procs for 641 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.96848391 -2306.96907948 -2306.96907948 Force two-norm initial, final = 1.50982 7.97341e-10 Force max component initial, final = 1.45749 5.94956e-10 Final line search alpha, max atom move = 1 5.94956e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72003 | 0.72003 | 0.72003 | 0.0 | 77.28 Neigh | 0.094577 | 0.094577 | 0.094577 | 0.0 | 10.15 Comm | 0.035422 | 0.035422 | 0.035422 | 0.0 | 3.80 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.06 Other | | 0.08099 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640646 -2307.0547 -2307.0547 -380.76829 166.9774 35.387835 -1344.6701 -2307.0547 0 640700 -2307.0553 -2307.0553 12.700571 22.405158 0.27442804 15.422127 -2307.0553 0 640800 -2307.0553 -2307.0553 1.7446934 2.0784905 6.6066902 -3.4511006 -2307.0553 0 640900 -2307.0553 -2307.0553 3.2433459 3.8841974 5.1740884 0.67175195 -2307.0553 0 641000 -2307.0553 -2307.0553 -0.0071152836 0.00067412867 0.015604182 -0.037624162 -2307.0553 0 641100 -2307.0553 -2307.0553 -0.12286577 -0.1381433 -0.31937499 0.088920972 -2307.0553 0 641200 -2307.0553 -2307.0553 -0.017779817 0.08677037 0.10002813 -0.24013795 -2307.0553 0 641215 -2307.0553 -2307.0553 -0.050556662 -0.047060372 0.048351599 -0.15296121 -2307.0553 0 Loop time of 0.870585 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.05470807 -2307.05534158 -2307.05534158 Force two-norm initial, final = 1.52359 0.000195378 Force max component initial, final = 1.45827 0.000165883 Final line search alpha, max atom move = 1 0.000165883 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63794 | 0.63794 | 0.63794 | 0.0 | 73.28 Neigh | 0.12577 | 0.12577 | 0.12577 | 0.0 | 14.45 Comm | 0.034453 | 0.034453 | 0.034453 | 0.0 | 3.96 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.06 Other | | 0.07175 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641215 -2307.3016 -2307.3016 -1201.7294 450.33575 -59.656669 -3995.8672 -2307.3016 0 641300 -2307.3071 -2307.3071 -157.63031 -14.395535 -240.93814 -217.55727 -2307.3071 0 641400 -2307.3072 -2307.3072 -1.741783 -0.99955893 -4.5874699 0.36167972 -2307.3072 0 641500 -2307.3072 -2307.3072 -3.0542283 -16.708105 8.5627847 -1.0173644 -2307.3072 0 641600 -2307.3072 -2307.3072 0.86776555 0.67426429 1.4048511 0.52418132 -2307.3072 0 641700 -2307.3072 -2307.3072 -0.076429996 -0.1107783 0.24179608 -0.36030776 -2307.3072 0 641800 -2307.3072 -2307.3072 0.35033238 0.94743533 -0.26581809 0.36937989 -2307.3072 0 641900 -2307.3072 -2307.3072 -0.10267974 -0.09069439 -0.034159053 -0.18318576 -2307.3072 0 642000 -2307.3072 -2307.3072 0.11525023 0.09805203 0.28937998 -0.041681325 -2307.3072 0 642100 -2307.3072 -2307.3072 -0.0037224475 0.035495061 -0.007478426 -0.039183977 -2307.3072 0 642200 -2307.3072 -2307.3072 0.0029253834 0.003490847 0.0023731861 0.002912117 -2307.3072 0 642229 -2307.3072 -2307.3072 0.00034558286 -0.00065554176 0.00077398967 0.00091830066 -2307.3072 0 Loop time of 1.45201 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.30163456 -2307.30720376 -2307.30720376 Force two-norm initial, final = 4.5151 1.5902e-06 Force max component initial, final = 4.33329 9.95843e-07 Final line search alpha, max atom move = 1 9.95843e-07 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1327 | 1.1327 | 1.1327 | 0.0 | 78.01 Neigh | 0.13857 | 0.13857 | 0.13857 | 0.0 | 9.54 Comm | 0.054448 | 0.054448 | 0.054448 | 0.0 | 3.75 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.06 Other | | 0.1253 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 152 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642229 -2307.7131 -2307.7131 -2011.2885 694.77731 -156.68 -6571.9628 -2307.7131 0 642300 -2307.7279 -2307.7279 79.161698 408.29915 -125.38381 -45.430249 -2307.7279 0 642400 -2307.7284 -2307.7284 27.857142 31.861581 49.458804 2.2510415 -2307.7284 0 642500 -2307.7284 -2307.7284 -5.8555482 -14.591025 4.502203 -7.4778223 -2307.7284 0 642600 -2307.7284 -2307.7284 -1.4329859 -1.7138504 -2.8610651 0.27595788 -2307.7284 0 642700 -2307.7284 -2307.7284 0.67466553 1.0625719 0.99359725 -0.032172538 -2307.7284 0 642800 -2307.7284 -2307.7284 0.0017175587 0.0023442897 0.0024550901 0.00035329634 -2307.7284 0 642900 -2307.7284 -2307.7284 2.479645e-05 1.290719e-06 1.6126561e-05 5.697207e-05 -2307.7284 0 643000 -2307.7284 -2307.7284 3.4262125e-08 -1.0755608e-07 6.8009052e-08 1.423334e-07 -2307.7284 0 643004 -2307.7284 -2307.7284 1.2109309e-07 3.228312e-07 -4.8128287e-08 8.8576357e-08 -2307.7284 0 Loop time of 1.17049 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.71309396 -2307.72843073 -2307.72843073 Force two-norm initial, final = 7.42178 4.23129e-10 Force max component initial, final = 7.12615 3.49987e-10 Final line search alpha, max atom move = 1 3.49987e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86622 | 0.86622 | 0.86622 | 0.0 | 74.01 Neigh | 0.16174 | 0.16174 | 0.16174 | 0.0 | 13.82 Comm | 0.045424 | 0.045424 | 0.045424 | 0.0 | 3.88 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.06 Other | | 0.09627 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 176 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 : 643004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643004 -2308.2936 -2308.2936 -2898.4186 738.27921 -307.69489 -9125.8403 -2308.2936 0 643100 -2308.3235 -2308.3235 -85.186681 42.944674 -238.45586 -60.048855 -2308.3235 0 643200 -2308.3237 -2308.3237 -54.873975 -35.056123 -16.552683 -113.01312 -2308.3237 0 643300 -2308.3237 -2308.3237 10.506524 12.173872 10.402163 8.9435375 -2308.3237 0 643400 -2308.3237 -2308.3237 -0.066927096 -0.10725327 -0.11676269 0.023234677 -2308.3237 0 643500 -2308.3237 -2308.3237 -0.043133244 -0.43787425 -0.17183724 0.48031176 -2308.3237 0 643600 -2308.3237 -2308.3237 -0.035810718 -0.077904969 -0.037370516 0.0078433305 -2308.3237 0 643700 -2308.3237 -2308.3237 -0.017154378 -0.11529536 -0.020053811 0.083886034 -2308.3237 0 643784 -2308.3237 -2308.3237 -0.0082300134 -0.0095147141 -0.0096034673 -0.0055718588 -2308.3237 0 Loop time of 1.21413 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 = -2308.29359519 -2308.32368868 -2308.32368868 Force two-norm initial, final = 10.2861 1.87574e-05 Force max component initial, final = 9.89367 1.04091e-05 Final line search alpha, max atom move = 1 1.04091e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87188 | 0.87188 | 0.87188 | 0.0 | 71.81 Neigh | 0.19603 | 0.19603 | 0.19603 | 0.0 | 16.15 Comm | 0.048341 | 0.048341 | 0.048341 | 0.0 | 3.98 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.05 Other | | 0.09709 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 215 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643784 -2309.0497 -2309.0497 -3658.0853 933.73747 -330.011 -11577.982 -2309.0497 0 643800 -2309.0913 -2309.0913 -1603.1871 -2315.6645 -778.04203 -1715.8548 -2309.0913 0 643900 -2309.0991 -2309.0991 -133.47543 -230.69432 29.877226 -199.60921 -2309.0991 0 644000 -2309.0992 -2309.0992 -30.88286 42.499915 -72.26294 -62.885556 -2309.0992 0 644100 -2309.0992 -2309.0992 14.369734 24.239939 7.1011558 11.768109 -2309.0992 0 644200 -2309.0992 -2309.0992 -3.6043633 -0.034495582 -7.4393667 -3.3392276 -2309.0992 0 644300 -2309.0992 -2309.0992 -1.6777312 -1.3011871 -2.1983164 -1.5336899 -2309.0992 0 644400 -2309.0992 -2309.0992 -0.63112083 -1.1021153 -0.44417687 -0.34707029 -2309.0992 0 644500 -2309.0992 -2309.0992 -0.48943414 -1.1187604 -0.028585943 -0.32095603 -2309.0992 0 644600 -2309.0992 -2309.0992 -0.0009932493 -0.00080889334 -0.0006050026 -0.001565852 -2309.0992 0 644683 -2309.0992 -2309.0992 0.00042816111 5.2352233e-05 -0.00021955778 0.0014516889 -2309.0992 0 Loop time of 1.38853 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.04967912 -2309.09916515 -2309.09916515 Force two-norm initial, final = 13.05 2.579e-06 Force max component initial, final = 12.549 1.57344e-06 Final line search alpha, max atom move = 1 1.57344e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0041 | 1.0041 | 1.0041 | 0.0 | 72.32 Neigh | 0.21694 | 0.21694 | 0.21694 | 0.0 | 15.62 Comm | 0.054814 | 0.054814 | 0.054814 | 0.0 | 3.95 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.06 Other | | 0.1117 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 238 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 : 644683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644683 -2309.9875 -2309.9875 -4475.4982 986.60946 -441.40222 -13971.702 -2309.9875 0 644700 -2310.0493 -2310.0493 -1702.9858 -702.3093 -1833.016 -2573.6319 -2310.0493 0 644800 -2310.0608 -2310.0608 -194.22782 -361.50293 95.100385 -316.28092 -2310.0608 0 644900 -2310.061 -2310.061 -18.509137 -10.2067 -100.79258 55.471871 -2310.061 0 645000 -2310.061 -2310.061 -2.516947 -1.6531414 -5.0055893 -0.89211037 -2310.061 0 645100 -2310.0611 -2310.0611 -0.11809785 -1.082382 0.1253694 0.60271899 -2310.0611 0 645197 -2310.0611 -2310.0611 0.01965903 -0.073339754 0.17796534 -0.0456485 -2310.0611 0 Loop time of 0.886453 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 = -2309.98749027 -2310.06105063 -2310.06105063 Force two-norm initial, final = 15.7406 0.000215037 Force max component initial, final = 15.1387 0.000192764 Final line search alpha, max atom move = 1 0.000192764 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57514 | 0.57514 | 0.57514 | 0.0 | 64.88 Neigh | 0.20828 | 0.20828 | 0.20828 | 0.0 | 23.50 Comm | 0.037624 | 0.037624 | 0.037624 | 0.0 | 4.24 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.05 Other | | 0.06489 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 227 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645197 -2311.1116 -2311.1116 -5198.3683 990.34991 -460.34084 -16125.114 -2311.1116 0 645200 -2311.1256 -2311.1256 1057.0667 -9532.8825 -4471.6438 17175.726 -2311.1256 0 645300 -2311.2113 -2311.2113 -118.80828 203.17008 -420.49425 -139.10067 -2311.2113 0 645400 -2311.2124 -2311.2124 15.0082 57.611965 -29.268408 16.681043 -2311.2124 0 645500 -2311.2124 -2311.2124 21.379055 50.229981 6.6861978 7.2209856 -2311.2124 0 645600 -2311.2124 -2311.2124 1.6792615 -5.8386544 5.3319323 5.5445067 -2311.2124 0 645700 -2311.2124 -2311.2124 -6.6524068 -5.7645583 -6.487078 -7.7055842 -2311.2124 0 645800 -2311.2124 -2311.2124 -1.2402418 -2.3778952 0.8697597 -2.2125899 -2311.2124 0 645900 -2311.2124 -2311.2124 0.043715418 0.25179839 0.097708638 -0.21836077 -2311.2124 0 646000 -2311.2124 -2311.2124 -0.18596153 0.21748979 -0.9540793 0.17870492 -2311.2124 0 646100 -2311.2124 -2311.2124 -0.1716138 -0.19270674 -0.28524989 -0.03688478 -2311.2124 0 646107 -2311.2124 -2311.2124 0.062174855 0.020204422 -0.08389671 0.25021685 -2311.2124 0 Loop time of 1.52856 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 = -2311.11159958 -2311.21244307 -2311.21244307 Force two-norm initial, final = 18.1657 0.000373666 Force max component initial, final = 17.4653 0.000271015 Final line search alpha, max atom move = 1 0.000271015 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0192 | 1.0192 | 1.0192 | 0.0 | 66.68 Neigh | 0.32911 | 0.32911 | 0.32911 | 0.0 | 21.53 Comm | 0.064128 | 0.064128 | 0.064128 | 0.0 | 4.20 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.05 Other | | 0.1152 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59533 Ave neighs/atom = 513.216 Neighbor list builds = 359 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646107 -2312.4183 -2312.4183 -5947.6063 877.11905 -504.54317 -18215.395 -2312.4183 0 646200 -2312.5474 -2312.5474 -363.05556 -969.78083 169.21154 -288.5974 -2312.5474 0 646300 -2312.5492 -2312.5492 -32.090468 -34.009764 -69.736858 7.4752189 -2312.5492 0 646400 -2312.5492 -2312.5492 -8.3907383 22.588269 -6.37385 -41.386634 -2312.5492 0 646500 -2312.5492 -2312.5492 10.54528 20.406215 4.0012635 7.2283631 -2312.5492 0 646600 -2312.5492 -2312.5492 -1.6123942 -3.0369304 -2.0784558 0.2782037 -2312.5492 0 646700 -2312.5492 -2312.5492 0.2280522 -0.63684954 -0.17491048 1.4959166 -2312.5492 0 646800 -2312.5492 -2312.5492 0.18551775 0.74658052 1.3787387 -1.568766 -2312.5492 0 646900 -2312.5492 -2312.5492 0.079510198 -0.1755069 0.31397947 0.10005802 -2312.5492 0 647000 -2312.5492 -2312.5492 0.084210445 0.15661169 -0.0017131536 0.097732794 -2312.5492 0 647100 -2312.5492 -2312.5492 0.04414912 -0.038510973 0.18044628 -0.0094879474 -2312.5492 0 647102 -2312.5492 -2312.5492 -0.0064716415 0.01528921 -0.022980176 -0.011723959 -2312.5492 0 Loop time of 1.52699 on 1 procs for 995 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.41830761 -2312.54924273 -2312.54924273 Force two-norm initial, final = 20.5037 5.32079e-05 Force max component initial, final = 19.7206 2.4868e-05 Final line search alpha, max atom move = 1 2.4868e-05 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1343 | 1.1343 | 1.1343 | 0.0 | 74.28 Neigh | 0.20737 | 0.20737 | 0.20737 | 0.0 | 13.58 Comm | 0.059331 | 0.059331 | 0.059331 | 0.0 | 3.89 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.05 Other | | 0.125 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 226 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647102 -2313.8907 -2313.8907 -6476.0193 649.05442 -396.07449 -19681.038 -2313.8907 0 647200 -2314.0452 -2314.0452 63.071388 170.51505 40.321827 -21.62271 -2314.0452 0 647300 -2314.047 -2314.047 -25.667704 31.292652 -57.915984 -50.37978 -2314.047 0 647400 -2314.047 -2314.047 -5.469387 -4.871033 -7.0405658 -4.4965621 -2314.047 0 647500 -2314.047 -2314.047 56.556934 -27.404883 64.771211 132.30448 -2314.047 0 647600 -2314.047 -2314.047 -0.79329862 -0.80827931 0.73847339 -2.3100899 -2314.047 0 647700 -2314.047 -2314.047 -0.048532393 0.1858471 -0.17570619 -0.15573809 -2314.047 0 647710 -2314.047 -2314.047 -0.13452638 -0.76272195 0.38653849 -0.027395689 -2314.047 0 Loop time of 1.09636 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.89067307 -2314.04699318 -2314.04699318 Force two-norm initial, final = 22.1525 0.000948826 Force max component initial, final = 21.2966 0.000824815 Final line search alpha, max atom move = 1 0.000824815 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6835 | 0.6835 | 0.6835 | 0.0 | 62.34 Neigh | 0.28693 | 0.28693 | 0.28693 | 0.0 | 26.17 Comm | 0.047764 | 0.047764 | 0.047764 | 0.0 | 4.36 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.05 Other | | 0.07748 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 314 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647710 -2315.4761 -2315.4761 -6797.8067 244.18068 -217.51231 -20420.089 -2315.4761 0 647800 -2315.647 -2315.647 48.250812 39.690177 -119.07543 224.13769 -2315.647 0 647900 -2315.6479 -2315.6479 57.720886 -91.64444 49.59978 215.20732 -2315.6479 0 648000 -2315.648 -2315.648 -25.233491 -29.044255 -3.9392246 -42.716995 -2315.648 0 648100 -2315.648 -2315.648 3.6126287 3.4921937 -1.898406 9.2440983 -2315.648 0 648200 -2315.648 -2315.648 -7.3004822 -15.24096 8.4703038 -15.13079 -2315.648 0 648300 -2315.648 -2315.648 -1.0066346 -0.32305307 -2.8776099 0.18075935 -2315.648 0 648320 -2315.648 -2315.648 0.0067830021 0.17679956 -0.066479392 -0.089971157 -2315.648 0 Loop time of 1.07014 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 = -2315.47611014 -2315.64796989 -2315.64796989 Force two-norm initial, final = 22.9841 0.000281694 Force max component initial, final = 22.0847 0.000191087 Final line search alpha, max atom move = 1 0.000191087 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68614 | 0.68614 | 0.68614 | 0.0 | 64.12 Neigh | 0.26166 | 0.26166 | 0.26166 | 0.0 | 24.45 Comm | 0.045327 | 0.045327 | 0.045327 | 0.0 | 4.24 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.05 Other | | 0.07638 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 288 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648320 -2317.0817 -2317.0817 -6807.0455 -341.98596 -78.084914 -20001.066 -2317.0817 0 648400 -2317.2454 -2317.2454 1196.3275 1062.0004 1244.8527 1282.1295 -2317.2454 0 648500 -2317.2483 -2317.2483 369.96542 350.92489 351.6634 407.30797 -2317.2483 0 648600 -2317.2484 -2317.2484 20.380359 12.143806 5.3257954 43.671476 -2317.2484 0 648700 -2317.2484 -2317.2484 -15.420431 -18.852326 -10.457058 -16.951909 -2317.2484 0 648800 -2317.2484 -2317.2484 1.5852671 0.99753804 0.61821697 3.1400462 -2317.2484 0 648900 -2317.2484 -2317.2484 0.79736147 0.27316943 0.92273555 1.1961794 -2317.2484 0 649000 -2317.2484 -2317.2484 0.80853227 1.6485661 0.057503411 0.71952728 -2317.2484 0 649100 -2317.2484 -2317.2484 -0.064276929 -0.066065811 -0.027075134 -0.099689842 -2317.2484 0 649200 -2317.2484 -2317.2484 0.027946949 0.082469508 0.0096611892 -0.0082898493 -2317.2484 0 649300 -2317.2484 -2317.2484 0.0012902443 -0.0040273601 0.0013890725 0.0065090206 -2317.2484 0 649400 -2317.2484 -2317.2484 -2.2122161e-06 -9.4786684e-06 -2.3778737e-06 5.2198939e-06 -2317.2484 0 649500 -2317.2484 -2317.2484 -5.582075e-08 -6.6358845e-08 -5.8029132e-08 -4.3074273e-08 -2317.2484 0 649516 -2317.2484 -2317.2484 -1.2443117e-08 4.2616946e-09 -2.3844571e-08 -1.7746475e-08 -2317.2484 0 Loop time of 1.83099 on 1 procs for 1196 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.08169988 -2317.24839831 -2317.24839831 Force two-norm initial, final = 22.5218 4.66267e-11 Force max component initial, final = 21.6199 2.57624e-11 Final line search alpha, max atom move = 1 2.57624e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3594 | 1.3594 | 1.3594 | 0.0 | 74.24 Neigh | 0.2514 | 0.2514 | 0.2514 | 0.0 | 13.73 Comm | 0.070232 | 0.070232 | 0.070232 | 0.0 | 3.84 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.06 Other | | 0.1487 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 274 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649516 -2318.551 -2318.551 -6144.346 -1142.7777 493.55227 -17783.812 -2318.551 0 649600 -2318.6808 -2318.6808 25.548199 49.086369 -2150.2475 2177.8057 -2318.6808 0 649700 -2318.6822 -2318.6822 145.9887 52.294505 175.71411 209.95748 -2318.6822 0 649800 -2318.6822 -2318.6822 2.5477925 12.492854 16.75207 -21.601546 -2318.6822 0 649900 -2318.6822 -2318.6822 1.2169551 -0.43671022 0.51017059 3.5774049 -2318.6822 0 650000 -2318.6822 -2318.6822 0.32647852 -1.1215418 2.3430042 -0.24202689 -2318.6822 0 650100 -2318.6822 -2318.6822 0.060825912 0.087716172 0.038554587 0.056206977 -2318.6822 0 650200 -2318.6822 -2318.6822 0.042079544 0.051654521 0.035842058 0.038742054 -2318.6822 0 650300 -2318.6822 -2318.6822 -4.1105685e-05 2.6573959e-05 -8.068662e-05 -6.9204395e-05 -2318.6822 0 650400 -2318.6822 -2318.6822 2.0516017e-07 8.5177685e-07 3.0080308e-07 -5.3709941e-07 -2318.6822 0 650405 -2318.6822 -2318.6822 6.19387e-07 3.326616e-06 -2.2035706e-06 7.351155e-07 -2318.6822 0 Loop time of 1.41673 on 1 procs for 889 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.55102031 -2318.6822366 -2318.6822366 Force two-norm initial, final = 20.0718 4.44337e-09 Force max component initial, final = 19.2133 3.59208e-09 Final line search alpha, max atom move = 1 3.59208e-09 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 70.74 Neigh | 0.24686 | 0.24686 | 0.24686 | 0.0 | 17.42 Comm | 0.056358 | 0.056358 | 0.056358 | 0.0 | 3.98 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.06 Other | | 0.1104 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 270 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650405 -2319.669 -2319.669 -4574.8246 -1942.6381 1212.9396 -12994.775 -2319.669 0 650500 -2319.7387 -2319.7387 -680.02092 -671.87789 -127.49282 -1240.6921 -2319.7387 0 650600 -2319.7393 -2319.7393 -23.565173 -31.263035 34.395435 -73.827918 -2319.7393 0 650700 -2319.7393 -2319.7393 0.11747281 -5.9933761 -5.7265038 12.072298 -2319.7393 0 650800 -2319.7393 -2319.7393 0.33780106 0.39368047 2.2246037 -1.604881 -2319.7393 0 650900 -2319.7393 -2319.7393 0.17314387 0.072392116 -0.27057391 0.7176134 -2319.7393 0 651000 -2319.7393 -2319.7393 -0.93296944 -0.28173769 -0.37988128 -2.1372893 -2319.7393 0 651100 -2319.7393 -2319.7393 0.07379534 -0.18179125 0.11634586 0.28683141 -2319.7393 0 651200 -2319.7393 -2319.7393 -0.088629112 -0.039932842 -0.16117412 -0.064780369 -2319.7393 0 651300 -2319.7393 -2319.7393 -6.9922075e-05 -0.00033386166 0.00029463088 -0.00017053544 -2319.7393 0 651400 -2319.7393 -2319.7393 -4.2551754e-06 -1.2041249e-05 -1.9688919e-06 1.2446148e-06 -2319.7393 0 651485 -2319.7393 -2319.7393 2.6529102e-07 -1.9480667e-07 -1.4207483e-06 2.411428e-06 -2319.7393 0 Loop time of 1.60507 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.66901763 -2319.73934735 -2319.73934735 Force two-norm initial, final = 14.8613 3.36156e-09 Force max component initial, final = 14.0331 2.60429e-09 Final line search alpha, max atom move = 1 2.60429e-09 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2223 | 1.2223 | 1.2223 | 0.0 | 76.15 Neigh | 0.18489 | 0.18489 | 0.18489 | 0.0 | 11.52 Comm | 0.061764 | 0.061764 | 0.061764 | 0.0 | 3.85 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.06 Other | | 0.135 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 202 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651485 -2320.2229 -2320.2229 -2175.1945 -2613.8307 2185.2499 -6097.0026 -2320.2229 0 651500 -2320.2352 -2320.2352 116.07626 1444.2101 -1130.8135 34.832105 -2320.2352 0 651600 -2320.2383 -2320.2383 -202.99424 -330.48158 -325.61656 47.115411 -2320.2383 0 651700 -2320.2384 -2320.2384 -36.460362 -31.446691 -24.613719 -53.320675 -2320.2384 0 651800 -2320.2384 -2320.2384 -0.71521724 -3.5723078 1.7012866 -0.27463058 -2320.2384 0 651900 -2320.2384 -2320.2384 -1.1568195 -1.1793129 1.9423479 -4.2334936 -2320.2384 0 652000 -2320.2384 -2320.2384 0.10896873 -0.13697278 0.067577231 0.39630176 -2320.2384 0 652100 -2320.2384 -2320.2384 0.1262542 -0.10068568 0.1588876 0.32056069 -2320.2384 0 652200 -2320.2384 -2320.2384 0.0016072271 0.0011241667 0.0014733074 0.0022242072 -2320.2384 0 652300 -2320.2384 -2320.2384 -3.3622455e-06 -3.5799347e-06 -3.359107e-06 -3.1476948e-06 -2320.2384 0 652344 -2320.2384 -2320.2384 -5.6157894e-08 -2.8189724e-08 3.1936378e-08 -1.7222034e-07 -2320.2384 0 Loop time of 1.30566 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 = -2320.22287227 -2320.23836951 -2320.23836951 Force two-norm initial, final = 7.80785 2.21674e-10 Force max component initial, final = 6.58211 1.85929e-10 Final line search alpha, max atom move = 1 1.85929e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96688 | 0.96688 | 0.96688 | 0.0 | 74.05 Neigh | 0.17997 | 0.17997 | 0.17997 | 0.0 | 13.78 Comm | 0.050792 | 0.050792 | 0.050792 | 0.0 | 3.89 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.06 Other | | 0.1071 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 197 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652344 -2320.1273 -2320.1273 408.04809 -3272.9786 2937.373 1559.75 -2320.1273 0 652400 -2320.1287 -2320.1287 2.6967864 1.6436581 -2.6120069 9.0587081 -2320.1287 0 652500 -2320.1287 -2320.1287 2.5754576 0.36889782 4.5550375 2.8024375 -2320.1287 0 652600 -2320.1287 -2320.1287 1.2712213 1.5026726 2.5550617 -0.24407032 -2320.1287 0 652700 -2320.1287 -2320.1287 -0.019444754 -0.25130573 2.1334441 -1.9404726 -2320.1287 0 652800 -2320.1287 -2320.1287 0.0060254434 0.008357849 0.0039942021 0.0057242792 -2320.1287 0 652900 -2320.1287 -2320.1287 -1.5614205e-05 -0.00012695554 -6.4961386e-05 0.00014507431 -2320.1287 0 652984 -2320.1287 -2320.1287 1.0640006e-06 -8.1558217e-07 -2.6638389e-06 6.6714227e-06 -2320.1287 0 Loop time of 0.951692 on 1 procs for 640 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.12729134 -2320.12873378 -2320.12873378 Force two-norm initial, final = 5.06309 7.90323e-09 Force max component initial, final = 3.53289 7.20105e-09 Final line search alpha, max atom move = 1 7.20105e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71979 | 0.71979 | 0.71979 | 0.0 | 75.63 Neigh | 0.11417 | 0.11417 | 0.11417 | 0.0 | 12.00 Comm | 0.036661 | 0.036661 | 0.036661 | 0.0 | 3.85 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.06 Other | | 0.08038 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652984 -2319.4895 -2319.4895 2780.5509 -3519.6999 3531.6781 8329.6745 -2319.4895 0 653000 -2319.5124 -2319.5124 -1148.8404 -3841.5397 527.465 -132.44651 -2319.5124 0 653100 -2319.5159 -2319.5159 -26.177309 -22.636884 -26.144694 -29.75035 -2319.5159 0 653200 -2319.516 -2319.516 0.71459227 -3.6657585 1.3229852 4.4865501 -2319.516 0 653300 -2319.516 -2319.516 -6.0428643 -3.4436354 -11.654028 -3.0309295 -2319.516 0 653400 -2319.516 -2319.516 0.38568762 4.0377534 -1.2847525 -1.5959381 -2319.516 0 653500 -2319.516 -2319.516 0.26092535 -0.20279684 0.72750191 0.25807099 -2319.516 0 653505 -2319.516 -2319.516 -0.31877226 -0.11620841 0.029876385 -0.86998474 -2319.516 0 Loop time of 0.850844 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 = -2319.48949612 -2319.51600412 -2319.51600412 Force two-norm initial, final = 10.837 0.00115255 Force max component initial, final = 8.99137 0.000939041 Final line search alpha, max atom move = 1 0.000939041 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58682 | 0.58682 | 0.58682 | 0.0 | 68.97 Neigh | 0.16291 | 0.16291 | 0.16291 | 0.0 | 19.15 Comm | 0.034874 | 0.034874 | 0.034874 | 0.0 | 4.10 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.05 Other | | 0.06567 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 178 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653505 -2318.5367 -2318.5367 4555.5318 -3224.0258 3730.3665 13160.255 -2318.5367 0 653600 -2318.5966 -2318.5966 -344.28344 -70.412696 -110.88428 -851.55334 -2318.5966 0 653700 -2318.5968 -2318.5968 1.2899282 -0.72738081 -2.6289416 7.2261069 -2318.5968 0 653800 -2318.5969 -2318.5969 -31.037716 -15.29983 -43.372744 -34.440575 -2318.5969 0 653900 -2318.5969 -2318.5969 0.2419113 0.10949864 -0.33114391 0.94737918 -2318.5969 0 653990 -2318.5969 -2318.5969 -0.2346091 -0.15668997 -0.64941551 0.10227818 -2318.5969 0 Loop time of 0.862167 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 = -2318.53669458 -2318.59686014 -2318.59686014 Force two-norm initial, final = 15.7507 0.000946016 Force max component initial, final = 14.2081 0.000701235 Final line search alpha, max atom move = 1 0.000701235 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54413 | 0.54413 | 0.54413 | 0.0 | 63.11 Neigh | 0.21846 | 0.21846 | 0.21846 | 0.0 | 25.34 Comm | 0.037392 | 0.037392 | 0.037392 | 0.0 | 4.34 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.05 Other | | 0.06168 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 241 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653990 -2317.4847 -2317.4847 5079.7036 -3112.22 3528.2754 14823.055 -2317.4847 0 654000 -2317.546 -2317.546 1926.3323 1689.1153 1694.0304 2395.8513 -2317.546 0 654100 -2317.5597 -2317.5597 -66.749843 -75.28472 53.56567 -178.53048 -2317.5597 0 654200 -2317.5608 -2317.5608 -3.8458189 -1.1556211 -1.1896316 -9.1922041 -2317.5608 0 654300 -2317.5608 -2317.5608 -54.230905 -58.379441 -99.707532 -4.6057429 -2317.5608 0 654400 -2317.5608 -2317.5608 3.0217472 4.6429766 0.24780857 4.1744563 -2317.5608 0 654500 -2317.5608 -2317.5608 0.61644451 1.4567608 -0.37670382 0.76927655 -2317.5608 0 654600 -2317.5608 -2317.5608 -0.51064092 -1.5457733 -0.9779732 0.99182374 -2317.5608 0 654700 -2317.5608 -2317.5608 -0.18089228 -0.1196493 -0.36517668 -0.057850866 -2317.5608 0 654800 -2317.5608 -2317.5608 -0.052990252 -0.073966104 -0.016712778 -0.068291873 -2317.5608 0 654900 -2317.5608 -2317.5608 -0.0019972472 0.0049981242 -0.0025622877 -0.008427578 -2317.5608 0 655000 -2317.5608 -2317.5608 -2.8869816e-05 -0.0004080756 0.00042511935 -0.0001036532 -2317.5608 0 655100 -2317.5608 -2317.5608 -1.9261505e-06 -1.3280677e-06 -1.1837178e-06 -3.2666659e-06 -2317.5608 0 655120 -2317.5608 -2317.5608 3.0725944e-07 2.4685303e-07 -1.3328615e-06 2.0077868e-06 -2317.5608 0 Loop time of 1.68092 on 1 procs for 1130 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.4847486 -2317.56077112 -2317.56077112 Force two-norm initial, final = 17.4687 2.62175e-09 Force max component initial, final = 16.0077 2.16811e-09 Final line search alpha, max atom move = 1 2.16811e-09 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2663 | 1.2663 | 1.2663 | 0.0 | 75.33 Neigh | 0.20849 | 0.20849 | 0.20849 | 0.0 | 12.40 Comm | 0.064634 | 0.064634 | 0.064634 | 0.0 | 3.85 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.06 Other | | 0.1403 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 229 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655120 -2316.4731 -2316.4731 5096.6011 -2612.9254 3129.7029 14773.026 -2316.4731 0 655200 -2316.5461 -2316.5461 -57.374956 -14.801629 -134.73792 -22.585324 -2316.5461 0 655300 -2316.5473 -2316.5473 -16.478058 -2.5168313 -7.4876119 -39.429731 -2316.5473 0 655400 -2316.5473 -2316.5473 -9.0339965 -12.444269 -36.684697 22.026976 -2316.5473 0 655500 -2316.5473 -2316.5473 -6.9666141 -3.708329 -15.259105 -1.9324082 -2316.5473 0 655600 -2316.5473 -2316.5473 1.3171156 0.62479548 1.5542931 1.7722582 -2316.5473 0 655691 -2316.5473 -2316.5473 0.11224174 0.16938596 0.015428099 0.15191116 -2316.5473 0 Loop time of 0.960676 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 = -2316.47310336 -2316.54732772 -2316.54732772 Force two-norm initial, final = 17.2166 0.000250016 Force max component initial, final = 15.9587 0.000183061 Final line search alpha, max atom move = 1 0.000183061 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6404 | 0.6404 | 0.6404 | 0.0 | 66.66 Neigh | 0.20825 | 0.20825 | 0.20825 | 0.0 | 21.68 Comm | 0.040014 | 0.040014 | 0.040014 | 0.0 | 4.17 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.05 Other | | 0.07144 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 Neighbor list builds = 229 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655691 -2315.5821 -2315.5821 4474.6868 -2255.9945 2617.9438 13062.111 -2315.5821 0 655700 -2315.6253 -2315.6253 -2136.6309 6050.8618 -5300.3374 -7160.417 -2315.6253 0 655800 -2315.6411 -2315.6411 -474.69049 -341.38863 -263.35342 -819.32943 -2315.6411 0 655900 -2315.6413 -2315.6413 4.1277472 -0.10302133 -6.3053818 18.791645 -2315.6413 0 656000 -2315.6413 -2315.6413 2.2301069 2.3819475 1.2044939 3.1038794 -2315.6413 0 656100 -2315.6413 -2315.6413 1.2896845 0.26915884 2.46606 1.1338346 -2315.6413 0 656200 -2315.6413 -2315.6413 -0.010898483 -0.0048781205 0.030180784 -0.057998112 -2315.6413 0 656300 -2315.6413 -2315.6413 0.026946872 0.034460896 0.019112747 0.027266972 -2315.6413 0 656400 -2315.6413 -2315.6413 -0.0001839504 -0.00018161 -0.00018581427 -0.00018442693 -2315.6413 0 656500 -2315.6413 -2315.6413 -2.5489073e-06 -3.6352004e-06 -9.36268e-07 -3.0752535e-06 -2315.6413 0 656576 -2315.6413 -2315.6413 1.6679845e-08 2.5877475e-08 3.6505189e-09 2.0511542e-08 -2315.6413 0 Loop time of 1.3867 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 = -2315.58213799 -2315.64126748 -2315.64126748 Force two-norm initial, final = 15.1958 5.81762e-11 Force max component initial, final = 14.1151 2.7974e-11 Final line search alpha, max atom move = 1 2.7974e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99085 | 0.99085 | 0.99085 | 0.0 | 71.45 Neigh | 0.22831 | 0.22831 | 0.22831 | 0.0 | 16.46 Comm | 0.055154 | 0.055154 | 0.055154 | 0.0 | 3.98 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.05 Other | | 0.1115 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59707 ave 59707 max 59707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59707 Ave neighs/atom = 514.716 Neighbor list builds = 252 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656576 -2314.8493 -2314.8493 3665.8266 -1796.7551 2014.5973 10779.638 -2314.8493 0 656600 -2314.8858 -2314.8858 62.084046 112.23092 -273.36801 347.38923 -2314.8858 0 656700 -2314.8898 -2314.8898 24.339206 19.040782 19.133772 34.843063 -2314.8898 0 656800 -2314.8899 -2314.8899 -1.6849357 -2.7695863 -0.18363983 -2.101581 -2314.8899 0 656900 -2314.8899 -2314.8899 -9.9763056 -25.730321 -16.352814 12.154218 -2314.8899 0 657000 -2314.8899 -2314.8899 0.092087113 0.51498418 1.2632122 -1.501935 -2314.8899 0 657100 -2314.8899 -2314.8899 -0.0074004314 0.00083954235 -0.020185168 -0.0028556681 -2314.8899 0 657200 -2314.8899 -2314.8899 0.00055604509 -9.0650911e-05 7.2504592e-05 0.0016862816 -2314.8899 0 657300 -2314.8899 -2314.8899 0.00044380773 0.00044619478 0.0004156783 0.00046955012 -2314.8899 0 657375 -2314.8899 -2314.8899 -1.3725097e-07 -3.1310368e-07 -1.1750164e-07 1.8852421e-08 -2314.8899 0 Loop time of 1.23417 on 1 procs for 799 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 = -2314.84927806 -2314.88992664 -2314.88992664 Force two-norm initial, final = 12.5035 6.8065e-10 Force max component initial, final = 11.6521 3.38546e-10 Final line search alpha, max atom move = 1 3.38546e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89484 | 0.89484 | 0.89484 | 0.0 | 72.51 Neigh | 0.19002 | 0.19002 | 0.19002 | 0.0 | 15.40 Comm | 0.04864 | 0.04864 | 0.04864 | 0.0 | 3.94 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.05 Other | | 0.09986 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59691 ave 59691 max 59691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59691 Ave neighs/atom = 514.578 Neighbor list builds = 209 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657375 -2314.294 -2314.294 2850.5109 -1329.4215 1538.3987 8342.5555 -2314.294 0 657400 -2314.3156 -2314.3156 -227.63941 43.070771 -716.72733 -9.2616771 -2314.3156 0 657500 -2314.318 -2314.318 -11.103478 33.835322 -58.023096 -9.1226592 -2314.318 0 657600 -2314.318 -2314.318 21.50543 -5.4545381 64.60418 5.366649 -2314.318 0 657700 -2314.318 -2314.318 0.90155446 -1.15947 3.7118017 0.15233166 -2314.318 0 657800 -2314.318 -2314.318 0.079283031 -0.17983828 0.27608419 0.14160318 -2314.318 0 657900 -2314.318 -2314.318 -0.032940996 -0.82686277 -0.46386285 1.1919026 -2314.318 0 658000 -2314.318 -2314.318 -0.046622754 0.6326159 -0.36432939 -0.40815477 -2314.318 0 658015 -2314.318 -2314.318 0.051397857 -0.059430924 0.10277988 0.11084462 -2314.318 0 Loop time of 0.982943 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 = -2314.29401505 -2314.31799299 -2314.31799299 Force two-norm initial, final = 9.65042 0.000335876 Force max component initial, final = 9.01998 0.000119844 Final line search alpha, max atom move = 1 0.000119844 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71943 | 0.71943 | 0.71943 | 0.0 | 73.19 Neigh | 0.14493 | 0.14493 | 0.14493 | 0.0 | 14.74 Comm | 0.038348 | 0.038348 | 0.038348 | 0.0 | 3.90 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.06 Other | | 0.07954 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 159 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658015 -2313.925 -2313.925 1878.3442 -967.03194 1020.952 5581.1125 -2313.925 0 658100 -2313.9356 -2313.9356 -20.11516 15.498935 2.4004187 -78.244833 -2313.9356 0 658200 -2313.9358 -2313.9358 -0.97309043 -2.0999642 -6.4696899 5.6503828 -2313.9358 0 658300 -2313.9358 -2313.9358 18.145229 1.8424343 26.813181 25.780073 -2313.9358 0 658400 -2313.9358 -2313.9358 5.4422787 17.320928 -1.6016716 0.60757969 -2313.9358 0 658500 -2313.9358 -2313.9358 0.6215638 0.8746444 0.88479307 0.10525394 -2313.9358 0 658600 -2313.9358 -2313.9358 0.35384251 0.30377904 0.608992 0.14875649 -2313.9358 0 658700 -2313.9358 -2313.9358 -0.069799732 -0.010541821 -0.096442454 -0.10241492 -2313.9358 0 658800 -2313.9358 -2313.9358 0.0013809696 0.0012187962 0.0017509536 0.0011731589 -2313.9358 0 658900 -2313.9358 -2313.9358 0.00015204554 0.00025776299 0.00014912671 4.9246934e-05 -2313.9358 0 658929 -2313.9358 -2313.9358 -8.4737117e-05 -1.652427e-05 -0.00012587454 -0.00011181254 -2313.9358 0 Loop time of 1.39747 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.92501782 -2313.93580031 -2313.93580031 Force two-norm initial, final = 6.46405 1.84499e-07 Force max component initial, final = 6.03549 1.36138e-07 Final line search alpha, max atom move = 1 1.36138e-07 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0612 | 1.0612 | 1.0612 | 0.0 | 75.94 Neigh | 0.16631 | 0.16631 | 0.16631 | 0.0 | 11.90 Comm | 0.052736 | 0.052736 | 0.052736 | 0.0 | 3.77 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.05 Other | | 0.1163 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 Neighbor list builds = 181 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658929 -2313.7453 -2313.7453 946.57805 -407.25508 484.33026 2762.659 -2313.7453 0 659000 -2313.7479 -2313.7479 -268.80184 -280.43832 -264.4685 -261.4987 -2313.7479 0 659100 -2313.748 -2313.748 -10.756116 -22.03951 3.9338297 -14.162668 -2313.748 0 659200 -2313.748 -2313.748 -2.4331111 -1.4803051 -5.0804963 -0.73853198 -2313.748 0 659300 -2313.748 -2313.748 -0.0029300556 -0.0019381732 -0.021281351 0.014429357 -2313.748 0 659400 -2313.748 -2313.748 0.00079863636 0.0071544951 -0.014264889 0.0095063026 -2313.748 0 659438 -2313.748 -2313.748 -0.0017819289 0.0010198686 -0.0021634223 -0.004202233 -2313.748 0 Loop time of 0.776659 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.74531664 -2313.74798102 -2313.74798102 Force two-norm initial, final = 3.18296 5.60867e-06 Force max component initial, final = 2.98797 4.54494e-06 Final line search alpha, max atom move = 1 4.54494e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56861 | 0.56861 | 0.56861 | 0.0 | 73.21 Neigh | 0.11281 | 0.11281 | 0.11281 | 0.0 | 14.52 Comm | 0.030758 | 0.030758 | 0.030758 | 0.0 | 3.96 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.05 Other | | 0.06397 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659438 -2313.7543 -2313.7543 -23.281527 10.242437 -10.752433 -69.334585 -2313.7543 0 659500 -2313.7543 -2313.7543 -1.4453021 -0.63287269 1.0800314 -4.7830649 -2313.7543 0 659600 -2313.7543 -2313.7543 0.2837619 0.87012345 -0.40488978 0.38605203 -2313.7543 0 659660 -2313.7543 -2313.7543 0.1290624 -0.033495386 -0.15062605 0.57130864 -2313.7543 0 Loop time of 0.29832 on 1 procs for 222 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 = -2313.75429187 -2313.75429331 -2313.75429331 Force two-norm initial, final = 0.078933 0.00066351 Force max component initial, final = 0.0749943 0.000617944 Final line search alpha, max atom move = 1 0.000617944 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24491 | 0.24491 | 0.24491 | 0.0 | 82.10 Neigh | 0.014388 | 0.014388 | 0.014388 | 0.0 | 4.82 Comm | 0.011054 | 0.011054 | 0.011054 | 0.0 | 3.71 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.06 Other | | 0.02773 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 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 : 659660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659660 -2313.9526 -2313.9526 -987.47746 428.70215 -508.04164 -2883.0929 -2313.9526 0 659700 -2313.9554 -2313.9554 -82.111473 -10.605208 -385.18608 149.45687 -2313.9554 0 659800 -2313.9555 -2313.9555 15.351743 2.7051697 15.97555 27.374508 -2313.9555 0 659900 -2313.9555 -2313.9555 -0.63534004 1.6483435 -0.86145672 -2.6929069 -2313.9555 0 659957 -2313.9555 -2313.9555 0.37854885 0.77537174 0.4287643 -0.06848949 -2313.9555 0 Loop time of 0.497682 on 1 procs for 297 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.95261181 -2313.9555096 -2313.9555096 Force two-norm initial, final = 3.31685 0.00121411 Force max component initial, final = 3.11843 0.000838594 Final line search alpha, max atom move = 1 0.000838594 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32665 | 0.32665 | 0.32665 | 0.0 | 65.64 Neigh | 0.11257 | 0.11257 | 0.11257 | 0.0 | 22.62 Comm | 0.021037 | 0.021037 | 0.021037 | 0.0 | 4.23 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.05 Other | | 0.03713 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659957 -2314.3394 -2314.3394 -1742.3893 1006.307 -891.46542 -5342.0095 -2314.3394 0 660000 -2314.3495 -2314.3495 -226.40148 -250.99389 -611.48424 183.2737 -2314.3495 0 660100 -2314.3501 -2314.3501 0.5194553 -13.616917 24.865422 -9.6901392 -2314.3501 0 660200 -2314.3502 -2314.3502 7.0893292 7.5227533 8.9107775 4.8344567 -2314.3502 0 660300 -2314.3502 -2314.3502 -6.2367766 -14.557061 2.5378404 -6.6911089 -2314.3502 0 660400 -2314.3502 -2314.3502 -1.5008668 -2.198917 -1.0330096 -1.2706737 -2314.3502 0 660500 -2314.3502 -2314.3502 0.16194917 0.10757402 0.14651432 0.23175917 -2314.3502 0 660600 -2314.3502 -2314.3502 -0.090200289 -0.08946102 -0.052349084 -0.12879076 -2314.3502 0 660700 -2314.3502 -2314.3502 0.0049419287 0.010762595 -0.0020212717 0.0060844632 -2314.3502 0 660705 -2314.3502 -2314.3502 0.00011468984 -0.00029585817 0.0015378674 -0.00089793971 -2314.3502 0 Loop time of 1.1351 on 1 procs for 748 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.33936009 -2314.35016005 -2314.35016005 Force two-norm initial, final = 6.19129 7.69509e-06 Force max component initial, final = 5.77765 1.66308e-06 Final line search alpha, max atom move = 1 1.66308e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81965 | 0.81965 | 0.81965 | 0.0 | 72.21 Neigh | 0.17629 | 0.17629 | 0.17629 | 0.0 | 15.53 Comm | 0.045471 | 0.045471 | 0.045471 | 0.0 | 4.01 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.06 Other | | 0.09285 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 196 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660705 -2314.9116 -2314.9116 -2567.9033 1249.9365 -1296.0209 -7657.6254 -2314.9116 0 660800 -2314.9343 -2314.9343 -98.253796 -461.38415 95.167878 71.454886 -2314.9343 0 660900 -2314.9346 -2314.9346 6.5535578 -3.8127979 6.8044503 16.669021 -2314.9346 0 661000 -2314.9346 -2314.9346 -1.5030744 -4.5982195 -0.88434169 0.97333802 -2314.9346 0 661100 -2314.9346 -2314.9346 -0.81563978 -0.037690496 -0.46970851 -1.9395203 -2314.9346 0 661200 -2314.9346 -2314.9346 0.69474537 0.75128407 0.52914431 0.80380774 -2314.9346 0 661300 -2314.9346 -2314.9346 0.0024883237 0.0031281242 0.0020568 0.0022800471 -2314.9346 0 661400 -2314.9346 -2314.9346 -8.0378879e-05 -9.2252738e-06 -0.00011822023 -0.00011369113 -2314.9346 0 661481 -2314.9346 -2314.9346 5.2084389e-08 9.6246096e-08 2.3940274e-08 3.6066798e-08 -2314.9346 0 Loop time of 1.18692 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.91158478 -2314.93464559 -2314.93464559 Force two-norm initial, final = 8.85466 3.00952e-10 Force max component initial, final = 8.281 1.04057e-10 Final line search alpha, max atom move = 1 1.04057e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85236 | 0.85236 | 0.85236 | 0.0 | 71.81 Neigh | 0.1886 | 0.1886 | 0.1886 | 0.0 | 15.89 Comm | 0.047729 | 0.047729 | 0.047729 | 0.0 | 4.02 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.06 Other | | 0.09742 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 210 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661481 -2315.6577 -2315.6577 -3409.9988 1655.1753 -1870.4435 -10014.728 -2315.6577 0 661500 -2315.6913 -2315.6913 1431.6054 2142.092 -631.62257 2784.3469 -2315.6913 0 661600 -2315.6966 -2315.6966 -140.06644 -41.300689 -193.5889 -185.30973 -2315.6966 0 661700 -2315.6967 -2315.6967 -2.1383849 -11.404936 -4.1935395 9.1833204 -2315.6967 0 661800 -2315.6967 -2315.6967 -0.78295059 0.5266328 -0.53765059 -2.337834 -2315.6967 0 661900 -2315.6967 -2315.6967 4.3049093 6.9348342 16.59489 -10.614996 -2315.6967 0 662000 -2315.6967 -2315.6967 0.19962492 -0.16150089 0.36590991 0.39446575 -2315.6967 0 662100 -2315.6967 -2315.6967 -0.025032388 -0.14844307 -0.083477851 0.15682376 -2315.6967 0 662200 -2315.6967 -2315.6967 -4.7423704e-06 -0.0020557499 -0.014493025 0.016534548 -2315.6967 0 662300 -2315.6967 -2315.6967 7.3243055e-06 1.4769735e-05 1.832233e-05 -1.1119148e-05 -2315.6967 0 662330 -2315.6967 -2315.6967 3.5194432e-07 1.5460068e-07 5.5134956e-07 3.4988271e-07 -2315.6967 0 Loop time of 1.29751 on 1 procs for 849 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.65770291 -2315.69672417 -2315.69672417 Force two-norm initial, final = 11.5989 7.75694e-10 Force max component initial, final = 10.8279 5.95986e-10 Final line search alpha, max atom move = 1 5.95986e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93241 | 0.93241 | 0.93241 | 0.0 | 71.86 Neigh | 0.20646 | 0.20646 | 0.20646 | 0.0 | 15.91 Comm | 0.051959 | 0.051959 | 0.051959 | 0.0 | 4.00 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.06 Other | | 0.1058 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 230 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662330 -2316.5562 -2316.5562 -4080.0243 1975.5003 -2332.463 -11883.11 -2316.5562 0 662400 -2316.6099 -2316.6099 109.59759 -119.52467 -210.80134 659.11879 -2316.6099 0 662500 -2316.6116 -2316.6116 -0.16420571 -3.6523884 9.9524884 -6.7927171 -2316.6116 0 662600 -2316.6116 -2316.6116 -0.60876222 -15.232157 11.270258 2.1356127 -2316.6116 0 662700 -2316.6116 -2316.6116 -3.7483307 -10.230933 1.5063261 -2.5203851 -2316.6116 0 662800 -2316.6116 -2316.6116 -0.24435583 -0.73384295 -0.053872368 0.054647836 -2316.6116 0 662900 -2316.6116 -2316.6116 -0.31257232 0.042617636 -0.72222492 -0.25810968 -2316.6116 0 663000 -2316.6116 -2316.6116 -0.014921337 -0.036263802 0.066349069 -0.074849279 -2316.6116 0 663100 -2316.6116 -2316.6116 0.001511761 0.0029428557 0.0013549118 0.00023751562 -2316.6116 0 663200 -2316.6116 -2316.6116 -1.887269e-06 -1.5183427e-06 -3.9858683e-06 -1.5759589e-07 -2316.6116 0 663267 -2316.6116 -2316.6116 2.8959418e-07 4.0768039e-07 2.8814219e-07 1.7295996e-07 -2316.6116 0 Loop time of 1.41901 on 1 procs for 937 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.55616535 -2316.61162943 -2316.61162943 Force two-norm initial, final = 13.7831 5.79106e-10 Force max component initial, final = 12.8447 4.40504e-10 Final line search alpha, max atom move = 1 4.40504e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0265 | 1.0265 | 1.0265 | 0.0 | 72.34 Neigh | 0.21826 | 0.21826 | 0.21826 | 0.0 | 15.38 Comm | 0.056769 | 0.056769 | 0.056769 | 0.0 | 4.00 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.06 Other | | 0.1166 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 243 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663267 -2317.5636 -2317.5636 -4610.2779 2280.3649 -2827.6369 -13283.562 -2317.5636 0 663300 -2317.6276 -2317.6276 457.42254 1303.4438 703.62899 -634.80517 -2317.6276 0 663400 -2317.6322 -2317.6322 -35.638865 -16.929536 4.9301323 -94.91719 -2317.6322 0 663500 -2317.6323 -2317.6323 -19.733771 1.1365203 -49.234929 -11.102904 -2317.6323 0 663600 -2317.6323 -2317.6323 4.8901151 30.60983 -15.596052 -0.34343223 -2317.6323 0 663700 -2317.6323 -2317.6323 -0.082897717 -1.3122578 7.1850872 -6.1215225 -2317.6323 0 663800 -2317.6323 -2317.6323 0.57293348 1.166508 -0.19972775 0.75202017 -2317.6323 0 663887 -2317.6323 -2317.6323 0.063950661 0.11978746 0.093420995 -0.021356475 -2317.6323 0 Loop time of 1.06648 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 = -2317.56359752 -2317.63226803 -2317.63226803 Force two-norm initial, final = 15.4474 0.00020852 Force max component initial, final = 14.3542 0.000129385 Final line search alpha, max atom move = 1 0.000129385 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68284 | 0.68284 | 0.68284 | 0.0 | 64.03 Neigh | 0.25793 | 0.25793 | 0.25793 | 0.0 | 24.18 Comm | 0.046074 | 0.046074 | 0.046074 | 0.0 | 4.32 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.05 Other | | 0.07895 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 284 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663887 -2318.6005 -2318.6005 -4457.9643 2724.3668 -3065.6367 -13032.623 -2318.6005 0 663900 -2318.6568 -2318.6568 -1154.9373 -532.30974 289.86072 -3222.3628 -2318.6568 0 664000 -2318.6696 -2318.6696 -596.17268 -663.72714 -661.5163 -463.27459 -2318.6696 0 664100 -2318.6698 -2318.6698 -23.686983 -36.829969 21.493792 -55.724772 -2318.6698 0 664200 -2318.6698 -2318.6698 5.0180063 13.638825 0.0068540407 1.4083404 -2318.6698 0 664300 -2318.6698 -2318.6698 -0.62967369 2.5727449 0.54454276 -5.0063087 -2318.6698 0 664400 -2318.6698 -2318.6698 1.560489 -0.22136351 0.97221179 3.9306188 -2318.6698 0 664500 -2318.6698 -2318.6698 0.053441343 -0.056222338 0.17764202 0.038904342 -2318.6698 0 664600 -2318.6698 -2318.6698 -4.2444283e-06 0.0004595881 0.00028782839 -0.00076014977 -2318.6698 0 664667 -2318.6698 -2318.6698 2.2125874e-07 -1.7633378e-06 3.2372621e-06 -8.1014813e-07 -2318.6698 0 Loop time of 1.26324 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.60051714 -2318.669766 -2318.669766 Force two-norm initial, final = 15.3412 4.29826e-09 Force max component initial, final = 14.0784 3.49626e-09 Final line search alpha, max atom move = 1 3.49626e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85508 | 0.85508 | 0.85508 | 0.0 | 67.69 Neigh | 0.25537 | 0.25537 | 0.25537 | 0.0 | 20.22 Comm | 0.05328 | 0.05328 | 0.05328 | 0.0 | 4.22 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.05 Other | | 0.09867 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 282 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664667 -2319.5276 -2319.5276 -3983.1173 2932.8219 -3287.4622 -11594.712 -2319.5276 0 664700 -2319.5783 -2319.5783 136.6841 218.27346 -182.46214 374.24099 -2319.5783 0 664800 -2319.5817 -2319.5817 11.15628 -2.7824613 17.674879 18.576422 -2319.5817 0 664900 -2319.5818 -2319.5818 -17.157821 -27.561387 -23.488179 -0.423897 -2319.5818 0 665000 -2319.5818 -2319.5818 3.5681387 7.6404652 -3.8725433 6.9364943 -2319.5818 0 665100 -2319.5818 -2319.5818 -10.333598 -18.30636 -0.13755707 -12.556877 -2319.5818 0 665200 -2319.5818 -2319.5818 0.051120467 0.11499046 0.078980647 -0.040609703 -2319.5818 0 665300 -2319.5818 -2319.5818 -0.0094426166 -0.030403495 -0.040011075 0.042086721 -2319.5818 0 665400 -2319.5818 -2319.5818 1.6568601e-05 0.00012440924 -0.00018444104 0.0001097376 -2319.5818 0 665500 -2319.5818 -2319.5818 8.1067893e-08 -7.7771222e-07 2.1042943e-07 8.1048647e-07 -2319.5818 0 665600 -2319.5818 -2319.5818 2.5566937e-08 -6.7100795e-07 3.8697823e-07 3.6073053e-07 -2319.5818 0 665603 -2319.5818 -2319.5818 3.905053e-08 2.5414049e-08 -5.5356962e-08 1.470945e-07 -2319.5818 0 Loop time of 1.42482 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.52757557 -2319.58184092 -2319.58184092 Force two-norm initial, final = 13.8984 2.03537e-10 Force max component initial, final = 12.5212 1.58859e-10 Final line search alpha, max atom move = 1 1.58859e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 71.57 Neigh | 0.2277 | 0.2277 | 0.2277 | 0.0 | 15.98 Comm | 0.058572 | 0.058572 | 0.058572 | 0.0 | 4.11 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.06 Other | | 0.1178 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 255 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665603 -2320.1527 -2320.1527 -2575.6245 3103.3182 -3251.0959 -7579.0956 -2320.1527 0 665700 -2320.1763 -2320.1763 -12.246564 -37.142556 1.0373631 -0.63449986 -2320.1763 0 665800 -2320.1765 -2320.1765 -7.1827286 9.4617637 -7.0064067 -24.003543 -2320.1765 0 665900 -2320.1765 -2320.1765 1.1371108 5.8850701 -2.0902912 -0.38344662 -2320.1765 0 666000 -2320.1765 -2320.1765 0.0066661663 -0.031920934 0.020245516 0.031673917 -2320.1765 0 666100 -2320.1765 -2320.1765 -0.012022554 -0.038244298 -0.011348721 0.013525359 -2320.1765 0 666200 -2320.1765 -2320.1765 0.026435492 0.03673005 0.14828407 -0.10570765 -2320.1765 0 666300 -2320.1765 -2320.1765 0.0081096898 0.010186583 -0.004393577 0.018536063 -2320.1765 0 666400 -2320.1765 -2320.1765 -7.8927896e-07 5.4478874e-06 -8.1309098e-06 3.1518552e-07 -2320.1765 0 666500 -2320.1765 -2320.1765 -2.2461576e-09 4.3962063e-07 4.0340207e-07 -8.4976118e-07 -2320.1765 0 666555 -2320.1765 -2320.1765 -7.0768933e-08 2.7597684e-08 -1.2195809e-07 -1.1794639e-07 -2320.1765 0 Loop time of 1.39287 on 1 procs for 952 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.15266149 -2320.17654659 -2320.17654659 Force two-norm initial, final = 9.83059 2.71929e-10 Force max component initial, final = 8.18249 1.31663e-10 Final line search alpha, max atom move = 1 1.31663e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0393 | 1.0393 | 1.0393 | 0.0 | 74.61 Neigh | 0.17763 | 0.17763 | 0.17763 | 0.0 | 12.75 Comm | 0.055196 | 0.055196 | 0.055196 | 0.0 | 3.96 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.06 Other | | 0.1198 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 198 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666555 -2320.2583 -2320.2583 -317.36053 3137.7731 -2872.4919 -1217.3627 -2320.2583 0 666600 -2320.2593 -2320.2593 20.524875 89.433131 -1.136264 -26.722243 -2320.2593 0 666700 -2320.2593 -2320.2593 3.5728869 2.4170864 5.1006053 3.2009691 -2320.2593 0 666800 -2320.2593 -2320.2593 -1.4332164 -1.8173089 -2.1076494 -0.37469093 -2320.2593 0 666900 -2320.2593 -2320.2593 -0.17016063 -0.079192658 0.32913581 -0.76042504 -2320.2593 0 667000 -2320.2593 -2320.2593 0.043332169 0.10709653 -0.010631336 0.033531311 -2320.2593 0 667100 -2320.2593 -2320.2593 0.16356396 0.082498295 0.30779998 0.1003936 -2320.2593 0 667200 -2320.2593 -2320.2593 0.017282484 0.040942186 0.0059338138 0.0049714539 -2320.2593 0 667226 -2320.2593 -2320.2593 0.027263859 0.068144641 -0.037884906 0.051531842 -2320.2593 0 Loop time of 0.956217 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 = -2320.25825413 -2320.2593123 -2320.2593123 Force two-norm initial, final = 4.79313 0.00010518 Force max component initial, final = 3.38701 7.3545e-05 Final line search alpha, max atom move = 1 7.3545e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72931 | 0.72931 | 0.72931 | 0.0 | 76.27 Neigh | 0.106 | 0.106 | 0.106 | 0.0 | 11.08 Comm | 0.037147 | 0.037147 | 0.037147 | 0.0 | 3.88 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.06 Other | | 0.08306 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667226 -2319.7108 -2319.7108 2534.6118 2843.2269 -2186.0245 6946.6331 -2319.7108 0 667300 -2319.7283 -2319.7283 89.107845 109.98656 172.75366 -15.41668 -2319.7283 0 667400 -2319.729 -2319.729 -5.5104258 -7.2044944 -8.3636967 -0.96308645 -2319.729 0 667500 -2319.729 -2319.729 -0.66375971 -0.63121059 -1.9878042 0.62773569 -2319.729 0 667600 -2319.729 -2319.729 -0.31771507 -0.52903589 -0.94893811 0.5248288 -2319.729 0 667700 -2319.729 -2319.729 -2.5287047 -10.766446 -2.307138 5.4874702 -2319.729 0 667800 -2319.729 -2319.729 -0.089722175 -0.29425419 0.15994167 -0.134854 -2319.729 0 667900 -2319.729 -2319.729 0.00046230372 0.0004328002 0.0005849248 0.00036918617 -2319.729 0 668000 -2319.729 -2319.729 -1.7083747e-08 -8.5132882e-08 -3.1538345e-08 6.5419985e-08 -2319.729 0 668039 -2319.729 -2319.729 7.4569937e-07 4.270708e-07 6.7370933e-07 1.136318e-06 -2319.729 0 Loop time of 1.18695 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.71081342 -2319.72896482 -2319.72896482 Force two-norm initial, final = 8.74204 1.55061e-09 Force max component initial, final = 7.49826 1.22651e-09 Final line search alpha, max atom move = 1 1.22651e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88638 | 0.88638 | 0.88638 | 0.0 | 74.68 Neigh | 0.15207 | 0.15207 | 0.15207 | 0.0 | 12.81 Comm | 0.046789 | 0.046789 | 0.046789 | 0.0 | 3.94 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.06 Other | | 0.1008 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 170 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668039 -2318.5657 -2318.5657 5337.9595 2257.6295 -1388.6189 15144.868 -2318.5657 0 668100 -2318.6444 -2318.6444 328.75021 706.26274 686.81708 -406.82918 -2318.6444 0 668200 -2318.6461 -2318.6461 -6.1119696 45.492849 -3.0975068 -60.731251 -2318.6461 0 668300 -2318.6461 -2318.6461 -4.1501257 -3.5646051 13.154189 -22.039961 -2318.6461 0 668400 -2318.6461 -2318.6461 -1.5035816 -0.86209857 1.0588032 -4.7074493 -2318.6461 0 668500 -2318.6461 -2318.6461 0.23791599 -1.0094917 0.09732182 1.6259179 -2318.6461 0 668600 -2318.6461 -2318.6461 0.18938802 0.227561 0.18564654 0.1549565 -2318.6461 0 668700 -2318.6461 -2318.6461 0.025446384 0.042212782 0.034027454 9.8916378e-05 -2318.6461 0 668800 -2318.6461 -2318.6461 2.6056873e-05 0.00017776091 -6.0265398e-05 -3.9324892e-05 -2318.6461 0 668900 -2318.6461 -2318.6461 -1.1987361e-07 -1.7737903e-07 -1.1955949e-07 -6.2682309e-08 -2318.6461 0 668909 -2318.6461 -2318.6461 -4.7202432e-08 3.0271707e-07 -2.2086859e-07 -2.2345578e-07 -2318.6461 0 Loop time of 1.31943 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.56574382 -2318.64612687 -2318.64612687 Force two-norm initial, final = 17.3186 4.81504e-10 Force max component initial, final = 16.35 3.2692e-10 Final line search alpha, max atom move = 1 3.2692e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95071 | 0.95071 | 0.95071 | 0.0 | 72.05 Neigh | 0.20621 | 0.20621 | 0.20621 | 0.0 | 15.63 Comm | 0.052767 | 0.052767 | 0.052767 | 0.0 | 4.00 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.06 Other | | 0.1088 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 228 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668909 -2317.0441 -2317.0441 7413.7432 1381.0891 -571.60585 21431.746 -2317.0441 0 669000 -2317.1944 -2317.1944 125.54084 25.957173 -133.50666 484.17201 -2317.1944 0 669100 -2317.1955 -2317.1955 -53.216957 -217.11599 -54.667881 112.133 -2317.1955 0 669200 -2317.1957 -2317.1957 13.149669 10.284092 -18.595163 47.760078 -2317.1957 0 669300 -2317.1957 -2317.1957 -8.3932341 -13.405316 -2.6558072 -9.1185789 -2317.1957 0 669400 -2317.1957 -2317.1957 -3.8370563 -1.4184146 -3.1814242 -6.91133 -2317.1957 0 669481 -2317.1957 -2317.1957 -0.00043717773 -0.0043716021 -0.072717378 0.075777447 -2317.1957 0 Loop time of 1.02296 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.04412425 -2317.19567664 -2317.19567664 Force two-norm initial, final = 24.2042 0.000129675 Force max component initial, final = 23.1445 8.18262e-05 Final line search alpha, max atom move = 1 8.18262e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62725 | 0.62725 | 0.62725 | 0.0 | 61.32 Neigh | 0.27717 | 0.27717 | 0.27717 | 0.0 | 27.09 Comm | 0.045156 | 0.045156 | 0.045156 | 0.0 | 4.41 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.05 Other | | 0.07278 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 308 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669481 -2315.3942 -2315.3942 8254.5831 322.57392 -22.907475 24464.083 -2315.3942 0 669500 -2315.5621 -2315.5621 632.52918 -2494.6512 3710.5687 681.67009 -2315.5621 0 669600 -2315.5866 -2315.5866 585.60304 563.9384 706.51572 486.355 -2315.5866 0 669700 -2315.587 -2315.587 -0.88631672 15.098702 2.0318093 -19.789461 -2315.587 0 669800 -2315.587 -2315.587 10.273533 1.1891062 15.331626 14.299868 -2315.587 0 669900 -2315.587 -2315.587 3.5164832 -5.8618129 3.5687653 12.842497 -2315.587 0 670000 -2315.587 -2315.587 1.1129854 5.6528414 2.9878479 -5.3017332 -2315.587 0 670100 -2315.587 -2315.587 -8.0275101 -7.3992869 7.0750708 -23.758314 -2315.587 0 670200 -2315.587 -2315.587 0.43010025 1.0061352 0.092602682 0.19156291 -2315.587 0 670266 -2315.587 -2315.587 -0.00090404359 -0.0019864408 0.00062042152 -0.0013461115 -2315.587 0 Loop time of 1.23334 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 = -2315.39416953 -2315.58704297 -2315.58704297 Force two-norm initial, final = 27.5745 4.70267e-06 Force max component initial, final = 26.431 2.14752e-06 Final line search alpha, max atom move = 1 2.14752e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85331 | 0.85331 | 0.85331 | 0.0 | 69.19 Neigh | 0.22773 | 0.22773 | 0.22773 | 0.0 | 18.46 Comm | 0.052807 | 0.052807 | 0.052807 | 0.0 | 4.28 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.05 Other | | 0.09867 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 254 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670266 -2313.7868 -2313.7868 8394.5704 -327.74792 290.40152 25221.058 -2313.7868 0 670300 -2313.9739 -2313.9739 -119.48205 -760.29589 111.37841 290.47133 -2313.9739 0 670400 -2313.9855 -2313.9855 -44.052268 0.088872643 -9.4210974 -122.82458 -2313.9855 0 670500 -2313.9856 -2313.9856 18.962104 10.188528 36.466698 10.231086 -2313.9856 0 670600 -2313.9856 -2313.9856 -27.581726 -22.476617 49.006258 -109.27482 -2313.9856 0 670700 -2313.9857 -2313.9857 -9.4898347 -12.467933 -2.6425441 -13.359027 -2313.9857 0 670800 -2313.9857 -2313.9857 0.025085206 -0.0819631 -0.072193454 0.22941217 -2313.9857 0 670900 -2313.9857 -2313.9857 0.0010794767 0.042999121 -0.001160706 -0.038599985 -2313.9857 0 671000 -2313.9857 -2313.9857 4.7440845e-05 5.0841801e-05 4.5677595e-05 4.5803138e-05 -2313.9857 0 671050 -2313.9857 -2313.9857 4.3239085e-07 7.2941138e-07 -1.2418283e-07 6.91944e-07 -2313.9857 0 Loop time of 1.22105 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 = -2313.7867515 -2313.9856541 -2313.9856541 Force two-norm initial, final = 28.4045 1.16809e-09 Force max component initial, final = 27.2629 7.88978e-10 Final line search alpha, max atom move = 1 7.88978e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85429 | 0.85429 | 0.85429 | 0.0 | 69.96 Neigh | 0.21565 | 0.21565 | 0.21565 | 0.0 | 17.66 Comm | 0.0506 | 0.0506 | 0.0506 | 0.0 | 4.14 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.05 Other | | 0.0997 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 239 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671050 -2312.3119 -2312.3119 7913.2762 -842.48174 492.11441 24090.196 -2312.3119 0 671100 -2312.4855 -2312.4855 1727.5971 485.93223 1063.9428 3632.9164 -2312.4855 0 671200 -2312.491 -2312.491 80.30071 27.57823 205.62342 7.7004762 -2312.491 0 671300 -2312.4913 -2312.4913 -20.160131 -14.701097 -67.454643 21.675345 -2312.4913 0 671400 -2312.4913 -2312.4913 -4.2336413 -0.18551662 -11.221527 -1.2938799 -2312.4913 0 671500 -2312.4913 -2312.4913 -1.9412141 -0.32584136 -2.7515599 -2.746241 -2312.4913 0 671600 -2312.4913 -2312.4913 -0.042468428 -0.046621622 -0.11479403 0.034010363 -2312.4913 0 671696 -2312.4913 -2312.4913 0.014985229 0.0090113853 0.01155503 0.02438927 -2312.4913 0 Loop time of 1.04489 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.31190181 -2312.49128283 -2312.49128283 Force two-norm initial, final = 27.1304 3.81433e-05 Force max component initial, final = 26.0545 2.63769e-05 Final line search alpha, max atom move = 1 2.63769e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70968 | 0.70968 | 0.70968 | 0.0 | 67.92 Neigh | 0.20891 | 0.20891 | 0.20891 | 0.0 | 19.99 Comm | 0.043818 | 0.043818 | 0.043818 | 0.0 | 4.19 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.05 Other | | 0.08179 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 231 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671696 -2312.0672 -2312.0672 2072.6271 492.19091 -645.35056 6371.041 -2312.0672 0 671700 -2312.0708 -2312.0708 -5099.9416 -8143.9636 -8029.0553 873.19417 -2312.0708 0 671800 -2312.0804 -2312.0804 154.4118 254.39016 110.60999 98.235248 -2312.0804 0 671900 -2312.0805 -2312.0805 -7.0377057 3.9428321 -7.2971785 -17.758771 -2312.0805 0 672000 -2312.0806 -2312.0806 7.0457149 6.2395113 9.0147308 5.8829027 -2312.0806 0 672100 -2312.0806 -2312.0806 -0.21797415 -0.73735631 0.66106676 -0.57763289 -2312.0806 0 672200 -2312.0806 -2312.0806 -0.30977903 -0.38155229 -0.53390478 -0.013880021 -2312.0806 0 672300 -2312.0806 -2312.0806 -0.11026243 -0.15043151 -0.047751957 -0.13260382 -2312.0806 0 672400 -2312.0806 -2312.0806 0.0056873875 -0.035956414 -0.078299486 0.13131806 -2312.0806 0 672500 -2312.0806 -2312.0806 -1.7070765e-06 2.8103769e-06 -2.9122845e-07 -7.6403779e-06 -2312.0806 0 672562 -2312.0806 -2312.0806 -5.3153128e-06 -1.1380051e-05 1.4790603e-06 -6.0449479e-06 -2312.0806 0 Loop time of 1.28326 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.06718764 -2312.0805503 -2312.0805503 Force two-norm initial, final = 7.21199 1.42168e-08 Force max component initial, final = 6.89417 1.23163e-08 Final line search alpha, max atom move = 1 1.23163e-08 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94976 | 0.94976 | 0.94976 | 0.0 | 74.01 Neigh | 0.17249 | 0.17249 | 0.17249 | 0.0 | 13.44 Comm | 0.051185 | 0.051185 | 0.051185 | 0.0 | 3.99 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.06 Other | | 0.1089 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 191 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672562 -2310.5965 -2310.5965 7239.8398 -950.22841 337.55878 22332.189 -2310.5965 0 672600 -2310.7374 -2310.7374 -51.868155 -222.02905 -257.37602 323.80061 -2310.7374 0 672700 -2310.7469 -2310.7469 3.4012011 107.54188 -73.027656 -24.310616 -2310.7469 0 672800 -2310.747 -2310.747 4.0508369 6.9807769 1.1594949 4.0122391 -2310.747 0 672900 -2310.747 -2310.747 16.399811 24.243817 12.444653 12.510961 -2310.747 0 673000 -2310.747 -2310.747 0.67883703 1.3051763 -0.53292908 1.2642638 -2310.747 0 673100 -2310.747 -2310.747 0.1043806 -0.66742706 0.49420768 0.48636119 -2310.747 0 673200 -2310.747 -2310.747 -0.014763052 -0.033724534 -0.052207713 0.041643092 -2310.747 0 673300 -2310.747 -2310.747 -1.6983282e-05 2.0469788e-06 -2.223619e-05 -3.0760633e-05 -2310.747 0 673333 -2310.747 -2310.747 -1.0353046e-06 -8.822075e-07 -4.8397458e-07 -1.7397318e-06 -2310.747 0 Loop time of 1.17915 on 1 procs for 771 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 = -2310.59649916 -2310.74704938 -2310.74704938 Force two-norm initial, final = 25.1194 2.22836e-09 Force max component initial, final = 24.1696 1.88284e-09 Final line search alpha, max atom move = 1 1.88284e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84575 | 0.84575 | 0.84575 | 0.0 | 71.73 Neigh | 0.18769 | 0.18769 | 0.18769 | 0.0 | 15.92 Comm | 0.047811 | 0.047811 | 0.047811 | 0.0 | 4.05 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.06 Other | | 0.09707 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 Neighbor list builds = 209 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673333 -2309.4937 -2309.4937 6091.0351 -1239.1031 399.90426 19112.304 -2309.4937 0 673400 -2309.6033 -2309.6033 -210.68424 290.82134 -86.506328 -836.36772 -2309.6033 0 673500 -2309.6061 -2309.6061 15.729489 99.439778 130.67356 -182.92487 -2309.6061 0 673600 -2309.6062 -2309.6062 -4.9676495 -5.6424559 -3.8459272 -5.4145655 -2309.6062 0 673700 -2309.6062 -2309.6062 -0.35374934 0.9604883 -0.61238013 -1.4093562 -2309.6062 0 673800 -2309.6062 -2309.6062 0.47157722 -1.5252034 -0.12774351 3.0676786 -2309.6062 0 673900 -2309.6062 -2309.6062 0.059979565 0.13126787 -0.042366842 0.09103767 -2309.6062 0 673989 -2309.6062 -2309.6062 -0.11445587 -0.52269487 0.17548839 0.0038388711 -2309.6062 0 Loop time of 1.08884 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.4936513 -2309.60618393 -2309.60618393 Force two-norm initial, final = 21.5322 0.000714313 Force max component initial, final = 20.6953 0.000566271 Final line search alpha, max atom move = 1 0.000566271 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71843 | 0.71843 | 0.71843 | 0.0 | 65.98 Neigh | 0.24212 | 0.24212 | 0.24212 | 0.0 | 22.24 Comm | 0.045676 | 0.045676 | 0.045676 | 0.0 | 4.19 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.05 Other | | 0.08192 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 268 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673989 -2308.5779 -2308.5779 5071.3443 -1169.3418 342.77831 16040.596 -2308.5779 0 674000 -2308.6421 -2308.6421 -842.29114 -216.12706 -1071.4773 -1239.2691 -2308.6421 0 674100 -2308.6573 -2308.6573 173.75801 -5.3054229 195.67841 330.90106 -2308.6573 0 674200 -2308.6577 -2308.6577 -103.46488 -143.41801 -105.64672 -61.329926 -2308.6577 0 674300 -2308.6577 -2308.6577 -11.417261 20.220234 -29.259767 -25.212249 -2308.6577 0 674400 -2308.6577 -2308.6577 -0.0097656562 -0.26491606 0.13689241 0.098726684 -2308.6577 0 674500 -2308.6577 -2308.6577 -0.34172938 -0.46993538 -0.14383319 -0.41141958 -2308.6577 0 674581 -2308.6577 -2308.6577 0.045114426 0.047242559 -0.032665243 0.12076596 -2308.6577 0 Loop time of 0.984289 on 1 procs for 592 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.57785353 -2308.65768711 -2308.65768711 Force two-norm initial, final = 18.0734 0.000325105 Force max component initial, final = 17.3769 0.000130826 Final line search alpha, max atom move = 1 0.000130826 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64842 | 0.64842 | 0.64842 | 0.0 | 65.88 Neigh | 0.21976 | 0.21976 | 0.21976 | 0.0 | 22.33 Comm | 0.041483 | 0.041483 | 0.041483 | 0.0 | 4.21 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.05 Other | | 0.07398 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 242 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674581 -2307.8436 -2307.8436 3970.2331 -1155.2652 236.53425 12829.43 -2307.8436 0 674600 -2307.8889 -2307.8889 568.03057 619.60967 743.76378 340.71824 -2307.8889 0 674700 -2307.8956 -2307.8956 -2.6215841 -8.7088935 -14.103289 14.94743 -2307.8956 0 674800 -2307.8958 -2307.8958 18.229918 69.324185 0.25364848 -14.888079 -2307.8958 0 674900 -2307.8958 -2307.8958 -5.0425581 2.1219489 -3.5868778 -13.662745 -2307.8958 0 675000 -2307.8958 -2307.8958 0.023768731 0.47018837 -0.13464043 -0.26424175 -2307.8958 0 675100 -2307.8958 -2307.8958 0.014605218 0.35068781 0.20275281 -0.50962497 -2307.8958 0 675200 -2307.8958 -2307.8958 -0.00016319611 -0.00083642094 -0.00066704375 0.0010138764 -2307.8958 0 675300 -2307.8958 -2307.8958 0.00029010801 0.00024834877 0.00029650592 0.00032546934 -2307.8958 0 675362 -2307.8958 -2307.8958 -4.2069766e-07 -2.6703864e-07 -2.1312877e-07 -7.8192555e-07 -2307.8958 0 Loop time of 1.21794 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 = -2307.8436387 -2307.89577575 -2307.89577575 Force two-norm initial, final = 14.4759 1.26567e-09 Force max component initial, final = 13.9035 8.47385e-10 Final line search alpha, max atom move = 1 8.47385e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85586 | 0.85586 | 0.85586 | 0.0 | 70.27 Neigh | 0.21454 | 0.21454 | 0.21454 | 0.0 | 17.62 Comm | 0.049531 | 0.049531 | 0.049531 | 0.0 | 4.07 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.05 Other | | 0.0972 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 236 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675362 -2307.2833 -2307.2833 3064.2478 -888.76528 221.22765 9860.2811 -2307.2833 0 675400 -2307.3125 -2307.3125 -118.46757 -299.62544 -15.458653 -40.318631 -2307.3125 0 675500 -2307.3143 -2307.3143 -24.403905 5.6062654 26.160538 -104.97852 -2307.3143 0 675600 -2307.3143 -2307.3143 3.0394811 6.111553 -5.0268992 8.0337895 -2307.3143 0 675700 -2307.3143 -2307.3143 5.1404274 9.4782172 5.870099 0.07296615 -2307.3143 0 675800 -2307.3143 -2307.3143 -1.6498728 1.8308703 -5.0300404 -1.7504482 -2307.3143 0 675900 -2307.3143 -2307.3143 0.056746234 0.28029218 0.15984374 -0.26989722 -2307.3143 0 676000 -2307.3143 -2307.3143 -0.0068777094 -0.023117313 0.0075915496 -0.0051073646 -2307.3143 0 676076 -2307.3143 -2307.3143 7.6102992e-07 3.8601011e-05 -2.2290985e-05 -1.4026936e-05 -2307.3143 0 Loop time of 1.10102 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.28334926 -2307.31434565 -2307.31434565 Force two-norm initial, final = 11.1206 8.57008e-08 Force max component initial, final = 10.6891 4.18566e-08 Final line search alpha, max atom move = 1 4.18566e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78253 | 0.78253 | 0.78253 | 0.0 | 71.07 Neigh | 0.18419 | 0.18419 | 0.18419 | 0.0 | 16.73 Comm | 0.044604 | 0.044604 | 0.044604 | 0.0 | 4.05 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.06 Other | | 0.08893 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 204 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676076 -2306.8904 -2306.8904 2149.2525 -672.42114 199.18993 6920.9887 -2306.8904 0 676100 -2306.9045 -2306.9045 101.1719 17.674533 440.90969 -155.06852 -2306.9045 0 676200 -2306.9059 -2306.9059 25.436054 11.657888 35.596547 29.053727 -2306.9059 0 676300 -2306.9059 -2306.9059 -9.0795003 -3.0425781 -12.727021 -11.468902 -2306.9059 0 676400 -2306.9059 -2306.9059 0.85242502 0.90705841 -1.2059817 2.8561984 -2306.9059 0 676500 -2306.9059 -2306.9059 0.32790808 -0.11081684 0.58293271 0.51160837 -2306.9059 0 676600 -2306.9059 -2306.9059 0.28841565 0.47878011 0.65869372 -0.27222687 -2306.9059 0 676700 -2306.9059 -2306.9059 0.056386013 0.10734172 0.076787297 -0.014970973 -2306.9059 0 676800 -2306.9059 -2306.9059 0.10227984 0.12088686 0.085493078 0.1004596 -2306.9059 0 676881 -2306.9059 -2306.9059 -0.026168218 -0.027739423 -0.030612699 -0.020152531 -2306.9059 0 Loop time of 1.20991 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.89043973 -2306.90590671 -2306.90590671 Force two-norm initial, final = 7.80937 0.000100663 Force max component initial, final = 7.50454 3.3199e-05 Final line search alpha, max atom move = 1 3.3199e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88195 | 0.88195 | 0.88195 | 0.0 | 72.89 Neigh | 0.17906 | 0.17906 | 0.17906 | 0.0 | 14.80 Comm | 0.048353 | 0.048353 | 0.048353 | 0.0 | 4.00 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.05 Other | | 0.09973 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 198 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676881 -2306.6589 -2306.6589 1257.8542 -381.92489 96.589884 4058.8975 -2306.6589 0 676900 -2306.6636 -2306.6636 175.38887 192.84266 166.27987 167.04409 -2306.6636 0 677000 -2306.6642 -2306.6642 -23.045372 -31.28612 -20.911192 -16.938805 -2306.6642 0 677100 -2306.6643 -2306.6643 -9.9329089 -22.227077 -11.166608 3.5949589 -2306.6643 0 677200 -2306.6643 -2306.6643 1.4224824 1.4309805 1.4670485 1.3694182 -2306.6643 0 677300 -2306.6643 -2306.6643 -0.75958196 -0.6330741 -1.7923284 0.14665664 -2306.6643 0 677400 -2306.6643 -2306.6643 0.44778628 0.43441407 0.2176674 0.69127736 -2306.6643 0 677500 -2306.6643 -2306.6643 -0.071639717 0.16633735 0.056613051 -0.43786955 -2306.6643 0 677600 -2306.6643 -2306.6643 -0.013700933 -0.036699644 -0.0062447699 0.0018416136 -2306.6643 0 677700 -2306.6643 -2306.6643 -0.028127099 -0.063362903 -0.067352991 0.046334595 -2306.6643 0 677800 -2306.6643 -2306.6643 -0.0038746981 -0.014165826 0.02690343 -0.024361697 -2306.6643 0 677900 -2306.6643 -2306.6643 -0.0029793178 -0.0044153466 -0.0087976155 0.0042750086 -2306.6643 0 678000 -2306.6643 -2306.6643 1.4080588e-06 1.0341522e-05 -8.9898058e-09 -6.1083555e-06 -2306.6643 0 678100 -2306.6643 -2306.6643 -1.5443224e-07 1.8659305e-07 -2.3873466e-07 -4.111551e-07 -2306.6643 0 678126 -2306.6643 -2306.6643 1.4995455e-07 1.4088467e-06 3.1852698e-07 -1.27751e-06 -2306.6643 0 Loop time of 1.74699 on 1 procs for 1245 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.65886219 -2306.66426611 -2306.66426611 Force two-norm initial, final = 4.57755 2.09622e-09 Force max component initial, final = 4.4019 1.52807e-09 Final line search alpha, max atom move = 1 1.52807e-09 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3662 | 1.3662 | 1.3662 | 0.0 | 78.21 Neigh | 0.15688 | 0.15688 | 0.15688 | 0.0 | 8.98 Comm | 0.067069 | 0.067069 | 0.067069 | 0.0 | 3.84 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.06 Other | | 0.1555 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 172 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678126 -2306.5872 -2306.5872 431.23957 -46.430918 31.852849 1308.2968 -2306.5872 0 678200 -2306.5878 -2306.5878 -16.69402 -5.7414997 -24.851453 -19.489108 -2306.5878 0 678300 -2306.5878 -2306.5878 4.4761239 -0.080140618 -3.9096311 17.418144 -2306.5878 0 678400 -2306.5878 -2306.5878 0.15533485 0.99308144 1.3347838 -1.8618607 -2306.5878 0 678500 -2306.5878 -2306.5878 -0.62848872 -0.76180777 0.30887055 -1.4325289 -2306.5878 0 678600 -2306.5878 -2306.5878 -0.22024543 -0.49945833 0.14426221 -0.30554016 -2306.5878 0 678700 -2306.5878 -2306.5878 -0.0078831386 0.13692494 -0.20826162 0.047687259 -2306.5878 0 678800 -2306.5878 -2306.5878 0.089265958 -0.035283384 0.2989152 0.0041660536 -2306.5878 0 678900 -2306.5878 -2306.5878 -0.045063827 -0.078128821 -0.049904415 -0.0071582432 -2306.5878 0 679000 -2306.5878 -2306.5878 -4.8577143e-05 -0.0021527941 0.0024144434 -0.00040738067 -2306.5878 0 679100 -2306.5878 -2306.5878 3.1709417e-06 -8.0196519e-07 -2.0600323e-05 3.0915113e-05 -2306.5878 0 679200 -2306.5878 -2306.5878 -1.0196063e-06 8.9720608e-07 9.0691193e-07 -4.862937e-06 -2306.5878 0 679273 -2306.5878 -2306.5878 -7.8291057e-08 8.7606251e-08 -1.8379192e-07 -1.3868751e-07 -2306.5878 0 Loop time of 1.58149 on 1 procs for 1147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.58724931 -2306.58781186 -2306.58781186 Force two-norm initial, final = 1.46902 2.87341e-10 Force max component initial, final = 1.419 1.99351e-10 Final line search alpha, max atom move = 1 1.99351e-10 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2816 | 1.2816 | 1.2816 | 0.0 | 81.04 Neigh | 0.097088 | 0.097088 | 0.097088 | 0.0 | 6.14 Comm | 0.058395 | 0.058395 | 0.058395 | 0.0 | 3.69 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.06 Other | | 0.1432 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679273 -2306.674 -2306.674 -402.89412 189.38354 -11.494035 -1386.5719 -2306.674 0 679300 -2306.6746 -2306.6746 -8.7576698 16.743009 -15.774402 -27.241616 -2306.6746 0 679400 -2306.6746 -2306.6746 5.9563261 -15.004557 15.17924 17.694295 -2306.6746 0 679500 -2306.6746 -2306.6746 -1.2487959 -1.1981364 -0.72335437 -1.8248968 -2306.6746 0 679600 -2306.6746 -2306.6746 -0.20728883 -0.30883747 -0.70997826 0.39694922 -2306.6746 0 679700 -2306.6746 -2306.6746 0.21124564 0.46352619 0.17295727 -0.0027465468 -2306.6746 0 679800 -2306.6746 -2306.6746 0.055309674 0.0277894 0.02199211 0.11614751 -2306.6746 0 679802 -2306.6746 -2306.6746 0.015751948 0.10781293 -0.042652784 -0.0179043 -2306.6746 0 Loop time of 0.804254 on 1 procs for 529 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 = -2306.67395585 -2306.67461739 -2306.67461739 Force two-norm initial, final = 1.57139 0.000172867 Force max component initial, final = 1.50395 0.000116935 Final line search alpha, max atom move = 1 0.000116935 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59076 | 0.59076 | 0.59076 | 0.0 | 73.45 Neigh | 0.11491 | 0.11491 | 0.11491 | 0.0 | 14.29 Comm | 0.031691 | 0.031691 | 0.031691 | 0.0 | 3.94 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.05 Other | | 0.06633 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679802 -2306.9194 -2306.9194 -1251.9091 370.5445 -92.057405 -4034.2143 -2306.9194 0 679900 -2306.925 -2306.925 24.568295 -28.960176 191.25458 -88.58952 -2306.925 0 680000 -2306.925 -2306.925 -4.4459212 -4.7811818 0.32588623 -8.8824679 -2306.925 0 680100 -2306.925 -2306.925 0.48758605 0.81036884 0.13696175 0.51542757 -2306.925 0 680200 -2306.925 -2306.925 -0.4714212 0.26023604 -0.04709871 -1.6274009 -2306.925 0 680300 -2306.925 -2306.925 0.3031722 0.57985544 0.42315727 -0.093496108 -2306.925 0 680400 -2306.925 -2306.925 -0.24214266 -0.58568414 -0.53759093 0.39684709 -2306.925 0 680500 -2306.925 -2306.925 0.11828947 0.12990195 0.15604958 0.068916894 -2306.925 0 680600 -2306.925 -2306.925 -6.1693284e-06 3.56929e-05 4.5276008e-05 -9.9476893e-05 -2306.925 0 680671 -2306.925 -2306.925 2.6093901e-07 -2.0585279e-06 -5.4952308e-07 3.390868e-06 -2306.925 0 Loop time of 1.31979 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.91940155 -2306.92503432 -2306.92503432 Force two-norm initial, final = 4.54834 5.13325e-09 Force max component initial, final = 4.37558 3.67779e-09 Final line search alpha, max atom move = 1 3.67779e-09 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0337 | 1.0337 | 1.0337 | 0.0 | 78.32 Neigh | 0.12862 | 0.12862 | 0.12862 | 0.0 | 9.75 Comm | 0.048612 | 0.048612 | 0.048612 | 0.0 | 3.68 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.06 Other | | 0.1079 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59470 ave 59470 max 59470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59470 Ave neighs/atom = 512.672 Neighbor list builds = 140 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680671 -2307.3274 -2307.3274 -2021.131 668.93546 -153.83058 -6578.498 -2307.3274 0 680700 -2307.3411 -2307.3411 217.34971 875.30554 22.783174 -246.03959 -2307.3411 0 680800 -2307.3426 -2307.3426 11.811457 19.25188 23.579792 -7.3973009 -2307.3426 0 680900 -2307.3427 -2307.3427 11.261137 32.932938 -18.393122 19.243596 -2307.3427 0 681000 -2307.3427 -2307.3427 -1.3802864 0.92310455 2.0363443 -7.1003082 -2307.3427 0 681100 -2307.3427 -2307.3427 0.053963315 0.41274571 0.37616534 -0.6270211 -2307.3427 0 681200 -2307.3427 -2307.3427 -0.21222566 0.48718785 -0.41352806 -0.71033677 -2307.3427 0 681300 -2307.3427 -2307.3427 -0.20644988 0.024009645 -0.0037463057 -0.63961299 -2307.3427 0 681400 -2307.3427 -2307.3427 0.0080680918 0.0099988485 0.010030724 0.0041747028 -2307.3427 0 681500 -2307.3427 -2307.3427 6.8346941e-05 0.00058699711 0.00031065131 -0.00069260759 -2307.3427 0 681591 -2307.3427 -2307.3427 -3.3504715e-07 8.0725919e-07 -2.2099321e-06 3.975315e-07 -2307.3427 0 Loop time of 1.40223 on 1 procs for 920 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.32738096 -2307.34272011 -2307.34272011 Force two-norm initial, final = 7.42555 5.31003e-09 Force max component initial, final = 7.13439 2.3963e-09 Final line search alpha, max atom move = 1 2.3963e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0299 | 1.0299 | 1.0299 | 0.0 | 73.45 Neigh | 0.20216 | 0.20216 | 0.20216 | 0.0 | 14.42 Comm | 0.054628 | 0.054628 | 0.054628 | 0.0 | 3.90 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.06 Other | | 0.1145 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 222 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681591 -2307.9034 -2307.9034 -2836.568 727.39169 -136.4087 -9100.6871 -2307.9034 0 681600 -2307.9239 -2307.9239 1885.7964 530.52135 3728.1525 1398.7154 -2307.9239 0 681700 -2307.9333 -2307.9333 -90.875723 -261.73075 158.0742 -168.97062 -2307.9333 0 681800 -2307.9333 -2307.9333 -0.81055103 -4.1077859 -0.016580848 1.6927137 -2307.9333 0 681900 -2307.9333 -2307.9333 5.9011609 8.3605976 -10.642903 19.985788 -2307.9333 0 682000 -2307.9333 -2307.9333 4.6115918 -0.45426922 0.50158494 13.78746 -2307.9333 0 682100 -2307.9333 -2307.9333 -0.36807492 -0.45377645 0.64044085 -1.2908891 -2307.9333 0 682200 -2307.9333 -2307.9333 -0.01453775 -0.030082921 -0.024083287 0.010552956 -2307.9333 0 682300 -2307.9333 -2307.9333 -0.0025821267 -0.0034397114 -0.0019389399 -0.0023677289 -2307.9333 0 682400 -2307.9333 -2307.9333 -1.545799e-06 -3.1218787e-06 -1.3422489e-06 -1.7326943e-07 -2307.9333 0 682469 -2307.9333 -2307.9333 4.7913169e-07 6.492392e-07 1.0823602e-07 6.7991984e-07 -2307.9333 0 Loop time of 1.35349 on 1 procs for 878 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.90340225 -2307.93334096 -2307.93334096 Force two-norm initial, final = 10.253 1.07197e-09 Force max component initial, final = 9.86797 7.37242e-10 Final line search alpha, max atom move = 1 7.37242e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98189 | 0.98189 | 0.98189 | 0.0 | 72.54 Neigh | 0.2082 | 0.2082 | 0.2082 | 0.0 | 15.38 Comm | 0.053246 | 0.053246 | 0.053246 | 0.0 | 3.93 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.06 Other | | 0.1092 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 228 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682469 -2308.6539 -2308.6539 -3647.549 900.49927 -256.64355 -11586.503 -2308.6539 0 682500 -2308.6996 -2308.6996 -77.864961 -596.88361 73.515447 289.77328 -2308.6996 0 682600 -2308.7034 -2308.7034 -332.62434 -348.85543 -345.84644 -303.17115 -2308.7034 0 682700 -2308.7034 -2308.7034 5.1401802 -3.469236 -39.4784 58.368177 -2308.7034 0 682800 -2308.7034 -2308.7034 3.7410341 8.7506809 -3.5945839 6.0670051 -2308.7034 0 682900 -2308.7034 -2308.7034 1.0119487 1.0472535 0.51980713 1.4687856 -2308.7034 0 683000 -2308.7034 -2308.7034 -0.054675465 -0.17253064 0.10160601 -0.093101772 -2308.7034 0 683028 -2308.7034 -2308.7034 -0.021901426 0.046525262 -0.11323636 0.0010068228 -2308.7034 0 Loop time of 0.930779 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 = -2308.6538699 -2308.7034347 -2308.7034347 Force two-norm initial, final = 13.0535 0.000210259 Force max component initial, final = 12.5603 0.000122718 Final line search alpha, max atom move = 1 0.000122718 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62399 | 0.62399 | 0.62399 | 0.0 | 67.04 Neigh | 0.198 | 0.198 | 0.198 | 0.0 | 21.27 Comm | 0.038397 | 0.038397 | 0.038397 | 0.0 | 4.13 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.06 Other | | 0.06974 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 216 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683028 -2309.5874 -2309.5874 -4385.5813 1026.2234 -276.67341 -13906.294 -2309.5874 0 683100 -2309.6589 -2309.6589 557.258 1000.9796 431.05976 239.73465 -2309.6589 0 683200 -2309.6607 -2309.6607 -10.34525 17.424181 -19.825878 -28.634053 -2309.6607 0 683300 -2309.6607 -2309.6607 16.018531 1.6209257 29.311488 17.123178 -2309.6607 0 683400 -2309.6607 -2309.6607 -3.0362616 -25.06466 40.057545 -24.101669 -2309.6607 0 683500 -2309.6607 -2309.6607 0.15426491 -3.1033458 1.0202515 2.5458891 -2309.6607 0 683600 -2309.6607 -2309.6607 0.0051536383 -0.16831771 0.21492849 -0.031149865 -2309.6607 0 683700 -2309.6607 -2309.6607 -0.0066493336 -0.1857966 0.08296244 0.082886155 -2309.6607 0 683800 -2309.6607 -2309.6607 1.9650672e-05 -2.8556295e-05 1.4857727e-05 7.2650583e-05 -2309.6607 0 683900 -2309.6607 -2309.6607 -2.3789232e-06 -2.5320872e-06 -2.3296354e-06 -2.2750469e-06 -2309.6607 0 683915 -2309.6607 -2309.6607 2.5806911e-06 3.4643599e-06 -1.1084424e-06 5.3861558e-06 -2309.6607 0 Loop time of 1.39469 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.58735857 -2309.66070382 -2309.66070382 Force two-norm initial, final = 15.6706 7.11752e-09 Force max component initial, final = 15.0702 5.83698e-09 Final line search alpha, max atom move = 1 5.83698e-09 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9936 | 0.9936 | 0.9936 | 0.0 | 71.24 Neigh | 0.23393 | 0.23393 | 0.23393 | 0.0 | 16.77 Comm | 0.055676 | 0.055676 | 0.055676 | 0.0 | 3.99 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.05 Other | | 0.1106 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59501 Ave neighs/atom = 512.94 Neighbor list builds = 256 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683915 -2310.7086 -2310.7086 -5207.8972 934.09099 -304.85042 -16252.932 -2310.7086 0 684000 -2310.8069 -2310.8069 -203.35678 36.79662 196.78292 -843.64989 -2310.8069 0 684100 -2310.8104 -2310.8104 -18.108904 26.254741 -43.321262 -37.26019 -2310.8104 0 684200 -2310.8104 -2310.8104 3.8152129 -0.53763311 7.095814 4.8874579 -2310.8104 0 684300 -2310.8104 -2310.8104 0.69817761 5.6693698 -1.8799392 -1.6948977 -2310.8104 0 684400 -2310.8104 -2310.8104 0.093619558 0.052819989 0.061324885 0.1667138 -2310.8104 0 684500 -2310.8104 -2310.8104 -0.058530558 -0.068492722 -0.053942562 -0.053156391 -2310.8104 0 684600 -2310.8104 -2310.8104 -0.01842667 -0.0047358798 -0.028521568 -0.022022563 -2310.8104 0 684700 -2310.8104 -2310.8104 -1.5955637e-06 -0.00088985785 0.00018743149 0.00069763967 -2310.8104 0 684800 -2310.8104 -2310.8104 2.8171926e-07 5.5769073e-07 6.1976332e-07 -3.3229627e-07 -2310.8104 0 684833 -2310.8104 -2310.8104 5.8063329e-06 1.5050361e-07 9.9210181e-06 7.347477e-06 -2310.8104 0 Loop time of 1.41825 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 = -2310.70856441 -2310.81038811 -2310.81038811 Force two-norm initial, final = 18.2955 1.34053e-08 Force max component initial, final = 17.6065 1.0743e-08 Final line search alpha, max atom move = 1 1.0743e-08 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0242 | 1.0242 | 1.0242 | 0.0 | 72.22 Neigh | 0.22061 | 0.22061 | 0.22061 | 0.0 | 15.56 Comm | 0.056609 | 0.056609 | 0.056609 | 0.0 | 3.99 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.05 Other | | 0.1159 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 240 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684833 -2312.0181 -2312.0181 -5951.3717 775.09602 -299.14518 -18330.066 -2312.0181 0 684900 -2312.1471 -2312.1471 1172.6022 974.00748 1400.5198 1143.2794 -2312.1471 0 685000 -2312.1508 -2312.1508 -54.501544 4.3884041 174.3506 -342.24363 -2312.1508 0 685100 -2312.1509 -2312.1509 1.3857086 7.8755487 -7.0957763 3.3773533 -2312.1509 0 685200 -2312.1509 -2312.1509 -4.6981862 -1.6561827 -3.4845425 -8.9538334 -2312.1509 0 685300 -2312.1509 -2312.1509 5.5917245 7.7984752 9.8006902 -0.82399175 -2312.1509 0 685400 -2312.1509 -2312.1509 0.28904486 0.099083671 0.22212034 0.54593057 -2312.1509 0 685500 -2312.1509 -2312.1509 0.025620586 -0.016504095 0.095707126 -0.0023412729 -2312.1509 0 685573 -2312.1509 -2312.1509 0.0090603065 0.009799016 0.0093999527 0.0079819507 -2312.1509 0 Loop time of 1.20018 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 = -2312.01813919 -2312.15091549 -2312.15091549 Force two-norm initial, final = 20.6245 1.72865e-05 Force max component initial, final = 19.8478 1.06042e-05 Final line search alpha, max atom move = 1 1.06042e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83084 | 0.83084 | 0.83084 | 0.0 | 69.23 Neigh | 0.22578 | 0.22578 | 0.22578 | 0.0 | 18.81 Comm | 0.049231 | 0.049231 | 0.049231 | 0.0 | 4.10 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.05 Other | | 0.09356 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 248 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685573 -2313.505 -2313.505 -6567.6308 560.67629 -258.11927 -20005.449 -2313.505 0 685600 -2313.6469 -2313.6469 -1440.283 -3213.1329 -2527.882 1420.1658 -2313.6469 0 685700 -2313.6667 -2313.6667 -58.734695 -50.389291 -101.51626 -24.298535 -2313.6667 0 685800 -2313.6669 -2313.6669 12.870731 5.8968853 20.874161 11.841147 -2313.6669 0 685900 -2313.667 -2313.667 1.0872682 0.98333723 1.2419256 1.0365418 -2313.667 0 686000 -2313.667 -2313.667 -0.91515584 -0.67764203 0.38857756 -2.456403 -2313.667 0 686100 -2313.667 -2313.667 -1.0232888 -2.3010202 -2.0730028 1.3041567 -2313.667 0 686137 -2313.667 -2313.667 -0.315198 0.029469932 -0.96696247 -0.0081014705 -2313.667 0 Loop time of 1.00081 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 = -2313.50495879 -2313.66696247 -2313.66696247 Force two-norm initial, final = 22.5092 0.00115627 Force max component initial, final = 21.6509 0.00104599 Final line search alpha, max atom move = 1 0.00104599 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63478 | 0.63478 | 0.63478 | 0.0 | 63.43 Neigh | 0.25041 | 0.25041 | 0.25041 | 0.0 | 25.02 Comm | 0.043187 | 0.043187 | 0.043187 | 0.0 | 4.32 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.05 Other | | 0.07184 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 274 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686137 -2315.1301 -2315.1301 -7005.9254 175.9011 -164.10794 -21029.569 -2315.1301 0 686200 -2315.3065 -2315.3065 15.287673 -484.37262 156.48076 373.75488 -2315.3065 0 686300 -2315.3124 -2315.3124 -67.466145 -166.7032 36.857974 -72.553207 -2315.3124 0 686400 -2315.3124 -2315.3124 -3.3445722 -3.4550872 -1.5158718 -5.0627577 -2315.3124 0 686500 -2315.3124 -2315.3124 -36.49633 -20.931818 -35.631536 -52.925636 -2315.3124 0 686600 -2315.3124 -2315.3124 -4.3345999 3.3392914 -8.6292062 -7.7138851 -2315.3124 0 686700 -2315.3124 -2315.3124 -0.45524985 -0.10214702 -0.14752561 -1.1160769 -2315.3124 0 686800 -2315.3124 -2315.3124 -0.25299639 -0.56555893 -0.20352416 0.010093916 -2315.3124 0 686900 -2315.3124 -2315.3124 -0.0005585705 -0.0013476915 0.00023157855 -0.00055959859 -2315.3124 0 686959 -2315.3124 -2315.3124 6.4799578e-07 5.8416576e-07 8.6952439e-07 4.902972e-07 -2315.3124 0 Loop time of 1.31425 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.1301437 -2315.31240828 -2315.31240828 Force two-norm initial, final = 23.6653 1.28799e-09 Force max component initial, final = 22.7468 9.4006e-10 Final line search alpha, max atom move = 1 9.4006e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92716 | 0.92716 | 0.92716 | 0.0 | 70.55 Neigh | 0.23115 | 0.23115 | 0.23115 | 0.0 | 17.59 Comm | 0.052605 | 0.052605 | 0.052605 | 0.0 | 4.00 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.06 Other | | 0.1025 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 254 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686959 -2316.8129 -2316.8129 -7078.1072 -480.888 198.51092 -20951.945 -2316.8129 0 687000 -2316.9835 -2316.9835 83.666551 -1857.5967 1116.6168 991.97949 -2316.9835 0 687100 -2316.9965 -2316.9965 -8.024206 -123.76094 -185.34448 285.03281 -2316.9965 0 687200 -2316.9972 -2316.9972 -10.186213 -59.67627 8.9580358 20.159595 -2316.9972 0 687300 -2316.9972 -2316.9972 -101.28735 -156.80552 26.125554 -173.18208 -2316.9972 0 687400 -2316.9972 -2316.9972 2.9519671 4.207175 1.2725276 3.3761989 -2316.9972 0 687500 -2316.9972 -2316.9972 -0.35912479 -0.39998376 -0.33572826 -0.34166236 -2316.9972 0 687547 -2316.9972 -2316.9972 0.00019412401 -0.00039924257 -0.00068774727 0.0016693619 -2316.9972 0 Loop time of 0.983768 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.81288141 -2316.9972018 -2316.9972018 Force two-norm initial, final = 23.5985 4.85487e-06 Force max component initial, final = 22.6502 1.80481e-06 Final line search alpha, max atom move = 1 1.80481e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66194 | 0.66194 | 0.66194 | 0.0 | 67.29 Neigh | 0.20719 | 0.20719 | 0.20719 | 0.0 | 21.06 Comm | 0.040557 | 0.040557 | 0.040557 | 0.0 | 4.12 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.05 Other | | 0.07344 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 228 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687547 -2318.4152 -2318.4152 -6631.6767 -1300.4558 642.11551 -19236.69 -2318.4152 0 687600 -2318.5636 -2318.5636 -70.586625 2725.9247 -3806.3716 868.68701 -2318.5636 0 687700 -2318.5726 -2318.5726 80.841848 16.46925 126.90265 99.153643 -2318.5726 0 687800 -2318.5726 -2318.5726 26.367664 38.650273 22.912624 17.540094 -2318.5726 0 687900 -2318.5726 -2318.5726 18.821408 52.596702 -13.49111 17.358632 -2318.5726 0 688000 -2318.5726 -2318.5726 0.084620643 -0.56418408 0.13078514 0.68726087 -2318.5726 0 688100 -2318.5726 -2318.5726 -0.079286039 -0.17606743 -0.0079300855 -0.053860602 -2318.5726 0 688200 -2318.5726 -2318.5726 -0.0027579412 -0.0044902066 -0.0006676794 -0.0031159377 -2318.5726 0 688292 -2318.5726 -2318.5726 -6.7954637e-06 -8.0745431e-06 -5.7515224e-06 -6.5603257e-06 -2318.5726 0 Loop time of 1.23198 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.41522495 -2318.5726224 -2318.5726224 Force two-norm initial, final = 21.7325 2.23942e-08 Force max component initial, final = 20.7845 8.71911e-09 Final line search alpha, max atom move = 1 8.71911e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84004 | 0.84004 | 0.84004 | 0.0 | 68.19 Neigh | 0.24783 | 0.24783 | 0.24783 | 0.0 | 20.12 Comm | 0.050162 | 0.050162 | 0.050162 | 0.0 | 4.07 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.05 Other | | 0.09318 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 271 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688292 -2319.7351 -2319.7351 -5410.5891 -2242.2343 1343.1993 -15332.732 -2319.7351 0 688300 -2319.8047 -2319.8047 -3784.5319 1168.6475 -3419.1886 -9103.0546 -2319.8047 0 688400 -2319.8337 -2319.8337 -11.984211 173.69395 24.621156 -234.26774 -2319.8337 0 688500 -2319.8342 -2319.8342 60.794332 264.15916 -21.448813 -60.327349 -2319.8342 0 688600 -2319.8342 -2319.8342 6.3456228 4.7809235 3.0601219 11.195823 -2319.8342 0 688700 -2319.8342 -2319.8342 -0.81249028 -3.8606326 0.072556217 1.3506055 -2319.8342 0 688800 -2319.8342 -2319.8342 -0.26617024 -0.30600579 0.094037183 -0.58654212 -2319.8342 0 688900 -2319.8342 -2319.8342 -0.028737082 -0.037799137 -0.029690677 -0.018721434 -2319.8342 0 689000 -2319.8342 -2319.8342 -0.00037930102 -0.0026502662 -0.0057695882 0.0072819514 -2319.8342 0 689036 -2319.8342 -2319.8342 -0.00055996891 -0.00050205619 -0.00049548674 -0.0006823638 -2319.8342 0 Loop time of 1.24637 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.73510664 -2319.8342235 -2319.8342235 Force two-norm initial, final = 17.5182 2.77426e-06 Force max component initial, final = 16.5583 7.3697e-07 Final line search alpha, max atom move = 1 7.3697e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86071 | 0.86071 | 0.86071 | 0.0 | 69.06 Neigh | 0.24239 | 0.24239 | 0.24239 | 0.0 | 19.45 Comm | 0.049652 | 0.049652 | 0.049652 | 0.0 | 3.98 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.05 Other | | 0.09283 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 266 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689036 -2320.5433 -2320.5433 -3260.6098 -3022.3162 2330.6185 -9090.1317 -2320.5433 0 689100 -2320.5769 -2320.5769 -754.22329 -91.493095 -1151.1061 -1020.0707 -2320.5769 0 689200 -2320.5775 -2320.5775 -18.099026 -12.057868 -18.875815 -23.363394 -2320.5775 0 689300 -2320.5776 -2320.5776 -5.2775336 -3.9204319 -6.155596 -5.7565729 -2320.5776 0 689400 -2320.5776 -2320.5776 1.133826 0.074238264 2.0609947 1.266245 -2320.5776 0 689500 -2320.5776 -2320.5776 -0.2977962 -1.5250158 -0.04452788 0.67615514 -2320.5776 0 689600 -2320.5776 -2320.5776 -0.22052089 -0.2974048 0.32563855 -0.68979644 -2320.5776 0 689700 -2320.5776 -2320.5776 0.27104031 -0.26919009 0.84104665 0.24126437 -2320.5776 0 689800 -2320.5776 -2320.5776 0.013452916 0.019816919 0.01219289 0.008348938 -2320.5776 0 689900 -2320.5776 -2320.5776 0.0005248325 -0.0029387729 0.0033449629 0.0011683075 -2320.5776 0 690000 -2320.5776 -2320.5776 4.0945206e-06 2.7674389e-05 -1.5990797e-05 5.999695e-07 -2320.5776 0 690033 -2320.5776 -2320.5776 -1.4866972e-06 -8.2640418e-06 8.9097802e-06 -5.10583e-06 -2320.5776 0 Loop time of 1.51323 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.54325383 -2320.577619 -2320.577619 Force two-norm initial, final = 11.055 1.51132e-08 Force max component initial, final = 9.81309 9.61527e-09 Final line search alpha, max atom move = 1 9.61527e-09 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 74.51 Neigh | 0.20188 | 0.20188 | 0.20188 | 0.0 | 13.34 Comm | 0.058332 | 0.058332 | 0.058332 | 0.0 | 3.85 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.06 Other | | 0.1245 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 220 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690033 -2320.7048 -2320.7048 -588.39874 -3671.2605 3326.2473 -1420.183 -2320.7048 0 690100 -2320.7062 -2320.7062 -31.604228 -20.415585 -52.974891 -21.422207 -2320.7062 0 690200 -2320.7063 -2320.7063 -0.021811947 0.56929905 2.7606366 -3.3953715 -2320.7063 0 690300 -2320.7063 -2320.7063 -0.23271361 -1.2149489 0.038732981 0.47807512 -2320.7063 0 690400 -2320.7063 -2320.7063 -0.28936992 0.37654024 -0.47707133 -0.76757867 -2320.7063 0 690500 -2320.7063 -2320.7063 -0.026166719 -0.011392432 -0.006811449 -0.060296275 -2320.7063 0 690600 -2320.7063 -2320.7063 -0.0031234292 -0.0052545126 -0.0036655885 -0.00045018647 -2320.7063 0 690700 -2320.7063 -2320.7063 -0.00075716859 0.0004526546 -0.002091912 -0.0006322484 -2320.7063 0 690800 -2320.7063 -2320.7063 -4.8329584e-06 -4.6442198e-06 -5.6344267e-06 -4.2202286e-06 -2320.7063 0 690890 -2320.7063 -2320.7063 -2.1908466e-08 -8.4253454e-08 -2.8349492e-08 4.6877548e-08 -2320.7063 0 Loop time of 1.19268 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.70484788 -2320.70626893 -2320.70626893 Force two-norm initial, final = 5.58398 1.80485e-10 Force max component initial, final = 3.96238 9.09451e-11 Final line search alpha, max atom move = 1 9.09451e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96556 | 0.96556 | 0.96556 | 0.0 | 80.96 Neigh | 0.074952 | 0.074952 | 0.074952 | 0.0 | 6.28 Comm | 0.043681 | 0.043681 | 0.043681 | 0.0 | 3.66 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.06 Other | | 0.1076 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 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 : 690890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690890 -2320.2697 -2320.2697 1838.698 -4046.0582 3912.2308 5649.9215 -2320.2697 0 690900 -2320.2792 -2320.2792 -897.66716 -1582.1556 317.11033 -1427.9563 -2320.2792 0 691000 -2320.2827 -2320.2827 -20.534461 -8.8160713 -19.79975 -32.987563 -2320.2827 0 691100 -2320.2828 -2320.2828 3.5484665 -4.0725269 8.9338999 5.7840263 -2320.2828 0 691200 -2320.2828 -2320.2828 -0.45695452 -0.34132605 -0.48469927 -0.54483824 -2320.2828 0 691300 -2320.2828 -2320.2828 -0.038103894 0.16890717 -0.54546913 0.26225029 -2320.2828 0 691355 -2320.2828 -2320.2828 0.079173507 0.019083553 0.29725436 -0.078817396 -2320.2828 0 Loop time of 0.750818 on 1 procs for 465 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.26971973 -2320.28281381 -2320.28281381 Force two-norm initial, final = 8.81218 0.000335208 Force max component initial, final = 6.09773 0.000320799 Final line search alpha, max atom move = 1 0.000320799 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52405 | 0.52405 | 0.52405 | 0.0 | 69.80 Neigh | 0.1368 | 0.1368 | 0.1368 | 0.0 | 18.22 Comm | 0.03056 | 0.03056 | 0.03056 | 0.0 | 4.07 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.06 Other | | 0.05889 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 150 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691355 -2319.4431 -2319.4431 3732.8711 -3769.5553 4186.6186 10781.55 -2319.4431 0 691400 -2319.4848 -2319.4848 38.793395 -86.213072 68.082135 134.51112 -2319.4848 0 691500 -2319.4868 -2319.4868 -39.433763 0.77663795 -64.967833 -54.110093 -2319.4868 0 691600 -2319.4868 -2319.4868 -2.8161059 -2.6726617 -4.9807184 -0.79493748 -2319.4868 0 691700 -2319.4868 -2319.4868 -1.8380073 0.4645968 -3.291486 -2.6871327 -2319.4868 0 691800 -2319.4868 -2319.4868 0.99624381 2.4332698 -3.6874485 4.2429101 -2319.4868 0 691900 -2319.4869 -2319.4869 -0.0025754698 -0.077320257 0.20632055 -0.1367267 -2319.4869 0 691908 -2319.4869 -2319.4869 0.038291651 0.10416244 0.015864419 -0.0051519058 -2319.4869 0 Loop time of 0.909717 on 1 procs for 553 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.44311521 -2319.48685004 -2319.48685004 Force two-norm initial, final = 13.6147 0.000274173 Force max component initial, final = 11.6374 0.000112479 Final line search alpha, max atom move = 1 0.000112479 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62097 | 0.62097 | 0.62097 | 0.0 | 68.26 Neigh | 0.18089 | 0.18089 | 0.18089 | 0.0 | 19.88 Comm | 0.037456 | 0.037456 | 0.037456 | 0.0 | 4.12 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.05 Other | | 0.06982 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 200 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691908 -2318.4549 -2318.4549 4783.2896 -3393.1787 4037.6084 13705.439 -2318.4549 0 692000 -2318.5197 -2318.5197 -134.83695 -86.998007 -378.63553 61.122677 -2318.5197 0 692100 -2318.5203 -2318.5203 -80.567947 -87.701664 -52.685038 -101.31714 -2318.5203 0 692200 -2318.5203 -2318.5203 -1.5342811 -1.9339943 0.27762796 -2.946477 -2318.5203 0 692300 -2318.5203 -2318.5203 1.0193141 -2.147954 -1.2971053 6.5030016 -2318.5203 0 692400 -2318.5203 -2318.5203 1.4299705 1.830687 1.2699084 1.189316 -2318.5203 0 692500 -2318.5203 -2318.5203 0.0084070184 -0.0085043562 0.09324843 -0.059523019 -2318.5203 0 692600 -2318.5203 -2318.5203 0.001115365 -0.0057483542 0.0018564985 0.0072379507 -2318.5203 0 692700 -2318.5203 -2318.5203 -2.1279433e-06 -2.7851472e-06 -1.7345616e-06 -1.864121e-06 -2318.5203 0 692800 -2318.5203 -2318.5203 -2.2259015e-09 2.091729e-08 -1.8239018e-09 -2.5771093e-08 -2318.5203 0 692806 -2318.5203 -2318.5203 -1.3836357e-07 -2.3998232e-07 1.4378346e-07 -3.1889186e-07 -2318.5203 0 Loop time of 1.39653 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.4548972 -2318.52034318 -2318.52034318 Force two-norm initial, final = 16.4633 4.59565e-10 Force max component initial, final = 14.7967 3.44261e-10 Final line search alpha, max atom move = 1 3.44261e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0049 | 1.0049 | 1.0049 | 0.0 | 71.95 Neigh | 0.22369 | 0.22369 | 0.22369 | 0.0 | 16.02 Comm | 0.055242 | 0.055242 | 0.055242 | 0.0 | 3.96 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.06 Other | | 0.1117 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 247 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692806 -2317.4708 -2317.4708 4849.4519 -2965.7601 3573.529 13940.587 -2317.4708 0 692900 -2317.5383 -2317.5383 1.6467962 -77.88751 92.247137 -9.4192384 -2317.5383 0 693000 -2317.5387 -2317.5387 -115.90321 -23.255168 -264.84788 -59.606575 -2317.5387 0 693100 -2317.5388 -2317.5388 16.470963 27.734435 -8.3671362 30.04559 -2317.5388 0 693200 -2317.5388 -2317.5388 -1.5358485 -2.6005999 -1.1346359 -0.8723095 -2317.5388 0 693300 -2317.5388 -2317.5388 -0.053048375 -0.029351548 -0.063969182 -0.065824393 -2317.5388 0 693400 -2317.5388 -2317.5388 -2.8800312e-05 -5.54921e-05 -0.00014588005 0.00011497121 -2317.5388 0 693500 -2317.5388 -2317.5388 -2.1592949e-07 2.2842402e-06 -1.0171788e-05 7.2397591e-06 -2317.5388 0 Loop time of 1.17413 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.47080414 -2317.53876439 -2317.53876439 Force two-norm initial, final = 16.4991 1.78604e-08 Force max component initial, final = 15.0549 1.09875e-08 Final line search alpha, max atom move = 1 1.09875e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77706 | 0.77706 | 0.77706 | 0.0 | 66.18 Neigh | 0.26076 | 0.26076 | 0.26076 | 0.0 | 22.21 Comm | 0.048818 | 0.048818 | 0.048818 | 0.0 | 4.16 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.05 Other | | 0.08677 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 Neighbor list builds = 287 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693500 -2316.5879 -2316.5879 4410.2696 -2500.0826 2998.4173 12732.474 -2316.5879 0 693600 -2316.6438 -2316.6438 -127.72065 115.68814 -131.44495 -367.40514 -2316.6438 0 693700 -2316.6441 -2316.6441 7.1370522 -1.4882677 -27.902201 50.801625 -2316.6441 0 693800 -2316.6441 -2316.6441 2.117771 14.617981 2.3679703 -10.632638 -2316.6441 0 693900 -2316.6441 -2316.6441 -7.861369 -5.1005138 -8.7056667 -9.7779266 -2316.6441 0 694000 -2316.6441 -2316.6441 -1.6167437 -8.4520989 -1.516536 5.1184037 -2316.6441 0 694100 -2316.6441 -2316.6441 -0.051690767 -0.18187366 0.10452443 -0.077723077 -2316.6441 0 694200 -2316.6441 -2316.6441 -0.0080393954 0.00029842816 -0.022344375 -0.0020722395 -2316.6441 0 694300 -2316.6441 -2316.6441 -7.2278734e-05 0.00098822105 -0.0017418407 0.00053678346 -2316.6441 0 694400 -2316.6441 -2316.6441 7.228753e-07 7.0330577e-06 4.1526294e-06 -9.0170612e-06 -2316.6441 0 694438 -2316.6441 -2316.6441 8.4344308e-07 1.4009736e-07 2.7497844e-07 2.1152534e-06 -2316.6441 0 Loop time of 1.45196 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.58785532 -2316.64409521 -2316.64409521 Force two-norm initial, final = 14.9631 2.54476e-09 Force max component initial, final = 13.7545 2.28495e-09 Final line search alpha, max atom move = 1 2.28495e-09 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0505 | 1.0505 | 1.0505 | 0.0 | 72.35 Neigh | 0.22649 | 0.22649 | 0.22649 | 0.0 | 15.60 Comm | 0.057322 | 0.057322 | 0.057322 | 0.0 | 3.95 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.06 Other | | 0.1166 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 249 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694438 -2315.8534 -2315.8534 3767.3195 -1916.9873 2421.6666 10797.279 -2315.8534 0 694500 -2315.8925 -2315.8925 73.308161 94.130555 98.583358 27.210571 -2315.8925 0 694600 -2315.8935 -2315.8935 45.292429 60.79573 29.34578 45.735778 -2315.8935 0 694700 -2315.8935 -2315.8935 -29.246718 -40.216113 -51.755381 4.2313401 -2315.8935 0 694800 -2315.8935 -2315.8935 -4.2929549 -2.9621037 -6.3385334 -3.5782275 -2315.8935 0 694900 -2315.8935 -2315.8935 0.05249217 0.11493262 0.24664226 -0.20409837 -2315.8935 0 695000 -2315.8935 -2315.8935 0.0013843502 0.00013487871 0.0034308387 0.00058733321 -2315.8935 0 695100 -2315.8935 -2315.8935 -7.9074062e-05 -0.00022220744 -6.9006794e-05 5.3992045e-05 -2315.8935 0 695200 -2315.8935 -2315.8935 -1.7561338e-07 -6.3492707e-07 7.1512189e-07 -6.0703495e-07 -2315.8935 0 695300 -2315.8935 -2315.8935 7.7127508e-09 3.5119394e-08 -5.6049297e-08 4.4068156e-08 -2315.8935 0 695311 -2315.8935 -2315.8935 9.8546964e-08 -2.1970153e-08 2.3852342e-07 7.9087622e-08 -2315.8935 0 Loop time of 1.32872 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 = -2315.85343057 -2315.89349389 -2315.89349389 Force two-norm initial, final = 12.6129 3.12066e-10 Force max component initial, final = 11.6672 2.57796e-10 Final line search alpha, max atom move = 1 2.57796e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97671 | 0.97671 | 0.97671 | 0.0 | 73.51 Neigh | 0.19094 | 0.19094 | 0.19094 | 0.0 | 14.37 Comm | 0.052051 | 0.052051 | 0.052051 | 0.0 | 3.92 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.06 Other | | 0.1081 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 211 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695311 -2315.2947 -2315.2947 2905.8504 -1426.2176 1813.4492 8330.3197 -2315.2947 0 695400 -2315.3182 -2315.3182 2.2968589 50.362598 2.9117934 -46.383814 -2315.3182 0 695500 -2315.3184 -2315.3184 30.735093 9.7910549 50.819923 31.5943 -2315.3184 0 695600 -2315.3184 -2315.3184 -19.401026 0.46713371 -40.407983 -18.262229 -2315.3184 0 695700 -2315.3184 -2315.3184 -0.20407777 2.0511104 -0.9572141 -1.7061296 -2315.3184 0 695800 -2315.3184 -2315.3184 -0.15001507 -0.20860108 -0.14454172 -0.096902414 -2315.3184 0 695900 -2315.3184 -2315.3184 0.044651129 0.024345511 0.049330187 0.06027769 -2315.3184 0 696000 -2315.3184 -2315.3184 -0.033142651 0.0017938565 -0.033854549 -0.067367259 -2315.3184 0 696100 -2315.3184 -2315.3184 1.0595926e-05 -2.1802891e-05 4.8016412e-05 5.5742572e-06 -2315.3184 0 696189 -2315.3184 -2315.3184 -3.7674754e-07 -6.3056709e-07 -4.1238055e-07 -8.7294982e-08 -2315.3184 0 Loop time of 1.34261 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.29465748 -2315.31844129 -2315.31844129 Force two-norm initial, final = 9.703 1.47925e-09 Force max component initial, final = 9.00373 6.81701e-10 Final line search alpha, max atom move = 1 6.81701e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98407 | 0.98407 | 0.98407 | 0.0 | 73.30 Neigh | 0.19598 | 0.19598 | 0.19598 | 0.0 | 14.60 Comm | 0.052447 | 0.052447 | 0.052447 | 0.0 | 3.91 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.05 Other | | 0.1092 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 216 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696189 -2314.9226 -2314.9226 1885.0555 -1035.7385 1179.4223 5511.4826 -2314.9226 0 696200 -2314.9311 -2314.9311 -326.27014 -642.49671 47.778714 -384.09243 -2314.9311 0 696300 -2314.9332 -2314.9332 -2.9570261 -25.162791 19.926029 -3.6343166 -2314.9332 0 696400 -2314.9333 -2314.9333 18.608437 42.526 3.5786993 9.7206128 -2314.9333 0 696500 -2314.9333 -2314.9333 1.7911855 2.2063308 1.9261409 1.241085 -2314.9333 0 696600 -2314.9333 -2314.9333 0.38441165 -1.529285 3.0767772 -0.39425724 -2314.9333 0 696700 -2314.9333 -2314.9333 -0.14439981 -0.58184815 -0.1379517 0.28660041 -2314.9333 0 696800 -2314.9333 -2314.9333 0.18868141 0.065727201 0.1551145 0.34520252 -2314.9333 0 696900 -2314.9333 -2314.9333 -0.088415645 -0.30382924 -0.11944045 0.15802276 -2314.9333 0 697000 -2314.9333 -2314.9333 -0.084174918 -0.070808389 -0.11866069 -0.063055678 -2314.9333 0 697072 -2314.9333 -2314.9333 -0.028150357 -0.023722826 0.0029170346 -0.063645279 -2314.9333 0 Loop time of 1.32031 on 1 procs for 883 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.92260199 -2314.93325418 -2314.93325418 Force two-norm initial, final = 6.4346 8.19707e-05 Force max component initial, final = 5.95818 6.88029e-05 Final line search alpha, max atom move = 1 6.88029e-05 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98827 | 0.98827 | 0.98827 | 0.0 | 74.85 Neigh | 0.16871 | 0.16871 | 0.16871 | 0.0 | 12.78 Comm | 0.051514 | 0.051514 | 0.051514 | 0.0 | 3.90 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.06 Other | | 0.1109 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59675 ave 59675 max 59675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59675 Ave neighs/atom = 514.44 Neighbor list builds = 185 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697072 -2314.742 -2314.742 947.01534 -437.63685 559.37417 2719.3087 -2314.742 0 697100 -2314.7444 -2314.7444 -94.882538 -158.97933 -74.127107 -51.541173 -2314.7444 0 697200 -2314.7446 -2314.7446 9.8036404 21.096993 17.765076 -9.4511472 -2314.7446 0 697300 -2314.7446 -2314.7446 0.58367508 -2.0838359 0.13244386 3.7024173 -2314.7446 0 697400 -2314.7446 -2314.7446 -0.54369976 -13.425042 3.8548034 7.9391393 -2314.7446 0 697500 -2314.7446 -2314.7446 0.0052565813 0.043767379 0.046682382 -0.074680018 -2314.7446 0 697600 -2314.7446 -2314.7446 0.0073177532 0.0028967975 0.018857279 0.00019918334 -2314.7446 0 697700 -2314.7446 -2314.7446 2.1747375e-06 1.3362476e-05 6.4976072e-06 -1.3335871e-05 -2314.7446 0 697762 -2314.7446 -2314.7446 8.6244858e-07 3.4731789e-07 9.7244761e-07 1.2675802e-06 -2314.7446 0 Loop time of 1.01399 on 1 procs for 690 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.74200744 -2314.74462146 -2314.74462146 Force two-norm initial, final = 3.15585 3.18674e-09 Force max component initial, final = 2.94009 1.37049e-09 Final line search alpha, max atom move = 1 1.37049e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77065 | 0.77065 | 0.77065 | 0.0 | 76.00 Neigh | 0.11675 | 0.11675 | 0.11675 | 0.0 | 11.51 Comm | 0.039486 | 0.039486 | 0.039486 | 0.0 | 3.89 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.06 Other | | 0.08641 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697762 -2314.7531 -2314.7531 -33.481143 16.277363 -17.866621 -98.854171 -2314.7531 0 697800 -2314.7531 -2314.7531 0.79207488 1.282747 0.63254823 0.46092945 -2314.7531 0 697900 -2314.7531 -2314.7531 -0.035295231 -1.0005344 1.2902651 -0.39561646 -2314.7531 0 698000 -2314.7531 -2314.7531 0.0077639811 -0.093852478 0.11916734 -0.0020229162 -2314.7531 0 698058 -2314.7531 -2314.7531 0.06405623 -0.021767626 0.10323616 0.11070015 -2314.7531 0 Loop time of 0.39909 on 1 procs for 296 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.7531375 -2314.75314057 -2314.75314057 Force two-norm initial, final = 0.113493 0.000203367 Force max component initial, final = 0.106887 0.000119696 Final line search alpha, max atom move = 1 0.000119696 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32348 | 0.32348 | 0.32348 | 0.0 | 81.05 Neigh | 0.023416 | 0.023416 | 0.023416 | 0.0 | 5.87 Comm | 0.015031 | 0.015031 | 0.015031 | 0.0 | 3.77 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.06 Other | | 0.03685 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 698058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698058 -2314.9566 -2314.9566 -1008.1079 470.45615 -595.31998 -2899.4598 -2314.9566 0 698100 -2314.9594 -2314.9594 -47.576518 77.83715 -5.3698358 -215.19687 -2314.9594 0 698200 -2314.9595 -2314.9595 5.9562179 7.5202475 5.4619989 4.8864074 -2314.9595 0 698300 -2314.9595 -2314.9595 3.4726842 -3.5025426 3.2021122 10.718483 -2314.9595 0 698400 -2314.9595 -2314.9595 0.060067526 0.61729567 0.81578003 -1.2528731 -2314.9595 0 698500 -2314.9595 -2314.9595 0.10037567 0.19417526 0.040955389 0.065996374 -2314.9595 0 698541 -2314.9595 -2314.9595 -0.075273339 -0.20666181 0.070410442 -0.08956865 -2314.9595 0 Loop time of 0.760925 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.95655849 -2314.9595229 -2314.9595229 Force two-norm initial, final = 3.35919 0.000341351 Force max component initial, final = 3.13506 0.000223436 Final line search alpha, max atom move = 1 0.000223436 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53244 | 0.53244 | 0.53244 | 0.0 | 69.97 Neigh | 0.13641 | 0.13641 | 0.13641 | 0.0 | 17.93 Comm | 0.03106 | 0.03106 | 0.03106 | 0.0 | 4.08 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.05 Other | | 0.06051 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 152 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698541 -2315.3513 -2315.3513 -1770.7053 1039.912 -1014.7383 -5337.2897 -2315.3513 0 698600 -2315.3617 -2315.3617 83.373147 20.561984 41.177409 188.38005 -2315.3617 0 698700 -2315.3622 -2315.3622 20.683487 25.916764 21.786663 14.347033 -2315.3622 0 698800 -2315.3622 -2315.3622 7.3827873 3.0112932 13.415351 5.7217173 -2315.3622 0 698900 -2315.3622 -2315.3622 0.21588974 0.1858925 0.13525926 0.32651746 -2315.3622 0 699000 -2315.3622 -2315.3622 0.75634091 0.40562556 1.5841292 0.27926794 -2315.3622 0 699100 -2315.3622 -2315.3622 -0.034946061 -0.20193745 0.30946409 -0.21236483 -2315.3622 0 699200 -2315.3622 -2315.3622 0.058831348 0.060759714 0.10153124 0.014203094 -2315.3622 0 699300 -2315.3622 -2315.3622 -3.049949e-05 -0.00025394165 -0.00025019047 0.00041263365 -2315.3622 0 699400 -2315.3622 -2315.3622 1.1345383e-07 3.6381043e-06 -1.902809e-06 -1.3949338e-06 -2315.3622 0 699500 -2315.3622 -2315.3622 5.8954106e-09 -4.6806253e-08 2.6683578e-08 3.7808907e-08 -2315.3622 0 699560 -2315.3622 -2315.3622 -2.6276526e-08 -3.0084097e-08 -2.9698776e-08 -1.9046706e-08 -2315.3622 0 Loop time of 1.41586 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.35132079 -2315.36215514 -2315.36215514 Force two-norm initial, final = 6.21675 9.88788e-11 Force max component initial, final = 5.77057 3.25213e-11 Final line search alpha, max atom move = 1 3.25213e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1173 | 1.1173 | 1.1173 | 0.0 | 78.92 Neigh | 0.11821 | 0.11821 | 0.11821 | 0.0 | 8.35 Comm | 0.053372 | 0.053372 | 0.053372 | 0.0 | 3.77 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.06 Other | | 0.1259 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699560 -2315.931 -2315.931 -2711.8717 1376.7797 -1665.7443 -7846.6505 -2315.931 0 699600 -2315.9531 -2315.9531 64.06722 119.96971 195.7041 -123.47216 -2315.9531 0 699700 -2315.9544 -2315.9544 -43.607846 -55.244435 -114.82701 39.247901 -2315.9544 0 699800 -2315.9544 -2315.9544 -0.50230577 12.160437 -0.51903991 -13.148314 -2315.9544 0 699900 -2315.9544 -2315.9544 -9.4849516 -6.436086 -21.881968 -0.13680022 -2315.9544 0 700000 -2315.9544 -2315.9544 -3.5111422 3.2590135 -11.74652 -2.04592 -2315.9544 0 700100 -2315.9544 -2315.9544 -0.28470819 -0.44213356 -0.21756403 -0.194427 -2315.9544 0 700200 -2315.9544 -2315.9544 0.02653836 0.016628239 0.045988489 0.016998354 -2315.9544 0 700300 -2315.9544 -2315.9544 0.00040450696 0.0031083384 0.0010499842 -0.0029448017 -2315.9544 0 700400 -2315.9544 -2315.9544 -9.591859e-05 -0.00010779081 -4.1545892e-05 -0.00013841907 -2315.9544 0 700500 -2315.9544 -2315.9544 -1.1132921e-06 -4.2067546e-07 -2.1390207e-06 -7.8018018e-07 -2315.9544 0 700529 -2315.9544 -2315.9544 -5.4529141e-08 -7.6951525e-08 1.5136127e-08 -1.0177202e-07 -2315.9544 0 Loop time of 1.40731 on 1 procs for 969 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.93099828 -2315.95441157 -2315.95441157 Force two-norm initial, final = 9.13801 1.80894e-10 Force max component initial, final = 8.48255 1.10022e-10 Final line search alpha, max atom move = 1 1.10022e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0631 | 1.0631 | 1.0631 | 0.0 | 75.54 Neigh | 0.16891 | 0.16891 | 0.16891 | 0.0 | 12.00 Comm | 0.054574 | 0.054574 | 0.054574 | 0.0 | 3.88 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.06 Other | | 0.1197 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 188 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700529 -2316.6809 -2316.6809 -3497.7197 1812.427 -2279.6746 -10025.912 -2316.6809 0 700600 -2316.7188 -2316.7188 -278.92134 -421.76562 24.27629 -439.27471 -2316.7188 0 700700 -2316.7196 -2316.7196 9.6421229 9.0254268 39.015417 -19.114475 -2316.7196 0 700800 -2316.7196 -2316.7196 16.448371 21.071649 35.431989 -7.1585239 -2316.7196 0 700900 -2316.7196 -2316.7196 1.9620253 1.7715261 3.4979542 0.61659566 -2316.7196 0 701000 -2316.7196 -2316.7196 0.011559682 -0.022014592 0.052433129 0.00426051 -2316.7196 0 701029 -2316.7196 -2316.7196 -0.029119512 -0.01038982 -0.056269813 -0.020698903 -2316.7196 0 Loop time of 0.84248 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.68089904 -2316.71960159 -2316.71960159 Force two-norm initial, final = 11.716 7.29834e-05 Force max component initial, final = 10.8363 6.08052e-05 Final line search alpha, max atom move = 1 6.08052e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54868 | 0.54868 | 0.54868 | 0.0 | 65.13 Neigh | 0.19485 | 0.19485 | 0.19485 | 0.0 | 23.13 Comm | 0.035825 | 0.035825 | 0.035825 | 0.0 | 4.25 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.05 Other | | 0.06258 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 216 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701029 -2317.573 -2317.573 -4049.1867 2159.4219 -2744.5728 -11562.409 -2317.573 0 701100 -2317.6255 -2317.6255 -81.832677 5.3092195 -147.37654 -103.43071 -2317.6255 0 701200 -2317.6263 -2317.6263 6.4016683 9.5968255 -8.3429618 17.951141 -2317.6263 0 701300 -2317.6264 -2317.6264 2.3777419 5.6201764 4.5619814 -3.048932 -2317.6264 0 701400 -2317.6264 -2317.6264 0.5801426 -0.16045887 3.4247119 -1.5238253 -2317.6264 0 701500 -2317.6264 -2317.6264 -8.1095585 -6.7636381 -11.836673 -5.7283646 -2317.6264 0 701600 -2317.6264 -2317.6264 0.58540065 0.52697445 0.057388875 1.1718386 -2317.6264 0 701630 -2317.6264 -2317.6264 0.071067313 0.21045771 -0.042446932 0.045191163 -2317.6264 0 Loop time of 0.991934 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.57295621 -2317.62636729 -2317.62636729 Force two-norm initial, final = 13.5632 0.000274039 Force max component initial, final = 12.4939 0.000227325 Final line search alpha, max atom move = 1 0.000227325 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65931 | 0.65931 | 0.65931 | 0.0 | 66.47 Neigh | 0.21512 | 0.21512 | 0.21512 | 0.0 | 21.69 Comm | 0.041687 | 0.041687 | 0.041687 | 0.0 | 4.20 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.05 Other | | 0.07522 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 240 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701630 -2318.5527 -2318.5527 -4310.2542 2650.886 -3174.1756 -12407.473 -2318.5527 0 701700 -2318.6136 -2318.6136 90.630634 482.5701 150.78757 -361.46576 -2318.6136 0 701800 -2318.615 -2318.615 -40.638445 -25.258199 -46.252448 -50.404688 -2318.615 0 701900 -2318.6153 -2318.6153 -1.9540965 2.8815837 -8.1304151 -0.61345797 -2318.6153 0 702000 -2318.6153 -2318.6153 1.3355759 1.1290906 1.6662622 1.2113748 -2318.6153 0 702100 -2318.6153 -2318.6153 0.56280012 -0.45941065 0.94192088 1.2058901 -2318.6153 0 702172 -2318.6153 -2318.6153 0.12944282 0.14377826 0.080325911 0.16422429 -2318.6153 0 Loop time of 0.940695 on 1 procs for 542 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 = -2318.55272525 -2318.6152724 -2318.6152724 Force two-norm initial, final = 14.6793 0.000325244 Force max component initial, final = 13.4031 0.000177412 Final line search alpha, max atom move = 1 0.000177412 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59506 | 0.59506 | 0.59506 | 0.0 | 63.26 Neigh | 0.23558 | 0.23558 | 0.23558 | 0.0 | 25.04 Comm | 0.040752 | 0.040752 | 0.040752 | 0.0 | 4.33 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.05 Other | | 0.0687 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 262 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702172 -2319.5207 -2319.5207 -4076.1451 3127.8598 -3536.0265 -11820.269 -2319.5207 0 702200 -2319.5744 -2319.5744 -959.32035 -1754.6184 -758.95521 -364.38748 -2319.5744 0 702300 -2319.5794 -2319.5794 -332.27832 -545.69142 -206.40498 -244.73856 -2319.5794 0 702400 -2319.5796 -2319.5796 1.9248926 11.390019 17.454811 -23.070152 -2319.5796 0 702500 -2319.5796 -2319.5796 3.1808809 3.2800113 2.9424194 3.3202121 -2319.5796 0 702600 -2319.5796 -2319.5796 -0.056687528 -8.8132658 3.2569875 5.3862157 -2319.5796 0 702700 -2319.5796 -2319.5796 0.73778904 1.0328848 0.7074419 0.47304045 -2319.5796 0 702800 -2319.5796 -2319.5796 0.055678056 -0.035875681 0.028123542 0.17478631 -2319.5796 0 702900 -2319.5796 -2319.5796 0.00025413268 -0.00065088739 -0.00079567627 0.0022089617 -2319.5796 0 702978 -2319.5796 -2319.5796 -1.3583539e-06 3.6584293e-05 -3.1281022e-05 -9.3783327e-06 -2319.5796 0 Loop time of 1.21989 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 = -2319.52072267 -2319.57959905 -2319.57959905 Force two-norm initial, final = 14.283 5.35597e-08 Force max component initial, final = 12.7649 3.94898e-08 Final line search alpha, max atom move = 1 3.94898e-08 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88499 | 0.88499 | 0.88499 | 0.0 | 72.55 Neigh | 0.1833 | 0.1833 | 0.1833 | 0.0 | 15.03 Comm | 0.049324 | 0.049324 | 0.049324 | 0.0 | 4.04 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.05 Other | | 0.1015 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 202 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702978 -2320.3205 -2320.3205 -3339.1676 3410.0351 -3776.8846 -9650.6533 -2320.3205 0 703000 -2320.3558 -2320.3558 329.08882 -426.02644 758.19029 655.10262 -2320.3558 0 703100 -2320.3598 -2320.3598 11.657184 14.414527 6.7069929 13.850033 -2320.3598 0 703200 -2320.3598 -2320.3598 5.0723207 -7.0067744 12.639654 9.5840826 -2320.3598 0 703300 -2320.3598 -2320.3598 8.2576839 3.917281 9.5192448 11.336526 -2320.3598 0 703400 -2320.3598 -2320.3598 -1.1367664 1.61285 -1.6103737 -3.4127753 -2320.3598 0 703500 -2320.3598 -2320.3598 0.19336338 -0.030578428 0.057440383 0.55322817 -2320.3598 0 703600 -2320.3598 -2320.3598 -0.15788836 -0.79469922 -1.1443317 1.4653658 -2320.3598 0 703700 -2320.3598 -2320.3598 0.099035168 0.0034700183 -0.32040221 0.6140377 -2320.3598 0 703800 -2320.3598 -2320.3598 -0.013514925 -0.018336499 -0.012053734 -0.01015454 -2320.3598 0 703871 -2320.3598 -2320.3598 -0.0040220242 -0.011172826 0.0092055923 -0.010098839 -2320.3598 0 Loop time of 1.33521 on 1 procs for 893 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.32054557 -2320.35982205 -2320.35982205 Force two-norm initial, final = 12.1997 1.91668e-05 Force max component initial, final = 10.4189 1.20572e-05 Final line search alpha, max atom move = 1 1.20572e-05 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97156 | 0.97156 | 0.97156 | 0.0 | 72.76 Neigh | 0.19656 | 0.19656 | 0.19656 | 0.0 | 14.72 Comm | 0.054041 | 0.054041 | 0.054041 | 0.0 | 4.05 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.05 Other | | 0.1121 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 220 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 : 703871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703871 -2320.742 -2320.742 -1687.3305 3686.2877 -3688.6863 -5059.593 -2320.742 0 703900 -2320.7522 -2320.7522 -1406.8253 -1982.304 -1126.94 -1111.232 -2320.7522 0 704000 -2320.753 -2320.753 -10.614919 -17.787908 -7.7792956 -6.2775546 -2320.753 0 704100 -2320.7531 -2320.7531 4.5856426 -3.2697676 -0.36161399 17.388309 -2320.7531 0 704200 -2320.7531 -2320.7531 1.609787 2.0988153 3.0535329 -0.32298722 -2320.7531 0 704300 -2320.7531 -2320.7531 0.33235585 0.45202497 0.24690067 0.2981419 -2320.7531 0 704400 -2320.7531 -2320.7531 -0.064873229 0.029648612 -0.20352052 -0.020747782 -2320.7531 0 704412 -2320.7531 -2320.7531 -0.036014017 -0.16194707 0.010787425 0.043117593 -2320.7531 0 Loop time of 0.822277 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 = -2320.74197009 -2320.75306414 -2320.75306414 Force two-norm initial, final = 8.01769 0.00022149 Force max component initial, final = 5.46117 0.000174747 Final line search alpha, max atom move = 1 0.000174747 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59011 | 0.59011 | 0.59011 | 0.0 | 71.77 Neigh | 0.13007 | 0.13007 | 0.13007 | 0.0 | 15.82 Comm | 0.033277 | 0.033277 | 0.033277 | 0.0 | 4.05 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.06 Other | | 0.06823 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 146 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704412 -2320.5808 -2320.5808 836.9379 3700.5112 -3233.0986 2043.4011 -2320.5808 0 704500 -2320.5829 -2320.5829 -34.597546 -18.454588 -54.157586 -31.180465 -2320.5829 0 704600 -2320.5829 -2320.5829 -1.7667043 -2.336496 -1.6967268 -1.2668902 -2320.5829 0 704700 -2320.5829 -2320.5829 6.5341327 3.8610607 12.577695 3.1636419 -2320.5829 0 704773 -2320.5829 -2320.5829 0.073440678 0.70060716 -0.77780932 0.29752419 -2320.5829 0 Loop time of 0.607502 on 1 procs for 361 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.58075079 -2320.58288411 -2320.58288411 Force two-norm initial, final = 5.78301 0.00117941 Force max component initial, final = 3.99379 0.000839621 Final line search alpha, max atom move = 1 0.000839621 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39448 | 0.39448 | 0.39448 | 0.0 | 64.93 Neigh | 0.1412 | 0.1412 | 0.1412 | 0.0 | 23.24 Comm | 0.026287 | 0.026287 | 0.026287 | 0.0 | 4.33 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.05 Other | | 0.04518 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 158 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704773 -2319.7553 -2319.7553 3797.5971 3345.0137 -2454.3886 10502.166 -2319.7553 0 704800 -2319.7924 -2319.7924 103.1021 989.46615 -153.9651 -526.19473 -2319.7924 0 704900 -2319.7958 -2319.7958 17.652097 55.718139 24.239686 -27.001534 -2319.7958 0 705000 -2319.7959 -2319.7959 -9.7846999 0.77700325 -5.4545426 -24.67656 -2319.7959 0 705100 -2319.7959 -2319.7959 -0.46822892 -1.6127739 1.8922655 -1.6841783 -2319.7959 0 705200 -2319.7959 -2319.7959 0.87888992 9.8747151 -4.946276 -2.2917694 -2319.7959 0 705300 -2319.7959 -2319.7959 -0.11798026 -0.75105229 0.38275407 0.014357452 -2319.7959 0 705400 -2319.7959 -2319.7959 -0.87957878 0.32267042 -2.3926526 -0.56875417 -2319.7959 0 705500 -2319.7959 -2319.7959 -1.4784974 -1.2432943 -2.1834897 -1.0087081 -2319.7959 0 705600 -2319.7959 -2319.7959 -0.083126111 -0.026618706 -0.10967984 -0.11307979 -2319.7959 0 705699 -2319.7959 -2319.7959 -0.0045620352 -0.011163258 -0.0024216865 -0.00010116158 -2319.7959 0 Loop time of 1.39831 on 1 procs for 926 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.7552726 -2319.79586354 -2319.79586354 Force two-norm initial, final = 12.6699 1.23804e-05 Force max component initial, final = 11.3351 1.20507e-05 Final line search alpha, max atom move = 1 1.20507e-05 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0231 | 1.0231 | 1.0231 | 0.0 | 73.17 Neigh | 0.20359 | 0.20359 | 0.20359 | 0.0 | 14.56 Comm | 0.055401 | 0.055401 | 0.055401 | 0.0 | 3.96 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.05 Other | | 0.1153 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 226 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705699 -2318.386 -2318.386 6512.8089 2695.1708 -1521.6289 18364.885 -2318.386 0 705700 -2318.392 -2318.392 -4126.6368 -4275.9877 -5344.2387 -2759.684 -2318.392 0 705800 -2318.5016 -2318.5016 737.16087 1227.8204 369.02732 614.63492 -2318.5016 0 705900 -2318.5019 -2318.5019 4.742996 3.5288181 4.4135 6.2866698 -2318.5019 0 706000 -2318.502 -2318.502 -35.983029 -38.415444 -61.542524 -7.991118 -2318.502 0 706100 -2318.502 -2318.502 0.19949887 3.9070954 0.3267416 -3.6353404 -2318.502 0 706200 -2318.502 -2318.502 0.73433622 1.5169177 0.68566694 0.00042406205 -2318.502 0 706233 -2318.502 -2318.502 -0.59156906 -0.47113888 -0.22865834 -1.07491 -2318.502 0 Loop time of 0.878171 on 1 procs for 534 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.386024 -2318.50196232 -2318.50196232 Force two-norm initial, final = 20.9799 0.00136345 Force max component initial, final = 19.8258 0.00116032 Final line search alpha, max atom move = 1 0.00116032 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58225 | 0.58225 | 0.58225 | 0.0 | 66.30 Neigh | 0.19144 | 0.19144 | 0.19144 | 0.0 | 21.80 Comm | 0.037167 | 0.037167 | 0.037167 | 0.0 | 4.23 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.05 Other | | 0.06676 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 214 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706233 -2316.724 -2316.724 8197.8801 1602.3962 -808.72762 23799.972 -2316.724 0 706300 -2316.9046 -2316.9046 -134.62804 -35.928793 -254.99286 -112.96248 -2316.9046 0 706400 -2316.9081 -2316.9081 -114.24109 -208.64791 32.302589 -166.37795 -2316.9081 0 706500 -2316.9082 -2316.9082 15.29773 162.88682 -82.332901 -34.660725 -2316.9082 0 706600 -2316.9082 -2316.9082 -1.1154766 0.25168503 -1.8344303 -1.7636846 -2316.9082 0 706700 -2316.9082 -2316.9082 0.71332644 1.7594768 -2.4933812 2.8738837 -2316.9082 0 706800 -2316.9082 -2316.9082 -0.0234471 -2.2243669 0.85122364 1.302802 -2316.9082 0 706900 -2316.9082 -2316.9082 0.13355777 -1.2198724 0.74711629 0.87342942 -2316.9082 0 706915 -2316.9082 -2316.9082 0.019153181 -0.22294174 0.78094783 -0.50054655 -2316.9082 0 Loop time of 1.11212 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.72398303 -2316.90820841 -2316.90820841 Force two-norm initial, final = 26.8904 0.00110319 Force max component initial, final = 25.7032 0.000843805 Final line search alpha, max atom move = 1 0.000843805 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74163 | 0.74163 | 0.74163 | 0.0 | 66.69 Neigh | 0.23763 | 0.23763 | 0.23763 | 0.0 | 21.37 Comm | 0.046889 | 0.046889 | 0.046889 | 0.0 | 4.22 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.05 Other | | 0.08522 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 265 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706915 -2315.0011 -2315.0011 8818.3534 560.47239 -194.20346 26088.791 -2315.0011 0 707000 -2315.2147 -2315.2147 96.334675 -65.541322 55.078657 299.46669 -2315.2147 0 707100 -2315.2165 -2315.2165 74.590002 -0.89914506 149.37375 75.295398 -2315.2165 0 707200 -2315.2166 -2315.2166 -4.6345935 -8.0261674 -3.0539141 -2.8236991 -2315.2166 0 707300 -2315.2166 -2315.2166 0.63932685 -0.13052025 0.82965774 1.2188431 -2315.2166 0 707387 -2315.2166 -2315.2166 -0.059684341 -0.091529438 -0.080677593 -0.0068459932 -2315.2166 0 Loop time of 0.76683 on 1 procs for 472 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 = -2315.0011101 -2315.21657044 -2315.21657044 Force two-norm initial, final = 29.4005 0.000139061 Force max component initial, final = 28.1889 9.89635e-05 Final line search alpha, max atom move = 1 9.89635e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51436 | 0.51436 | 0.51436 | 0.0 | 67.08 Neigh | 0.16006 | 0.16006 | 0.16006 | 0.0 | 20.87 Comm | 0.032393 | 0.032393 | 0.032393 | 0.0 | 4.22 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.06 Other | | 0.05952 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 177 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707387 -2313.3634 -2313.3634 8671.7073 -226.82259 146.67346 26095.271 -2313.3634 0 707400 -2313.5352 -2313.5352 855.7301 -579.03535 -152.46686 3298.6925 -2313.5352 0 707500 -2313.574 -2313.574 54.143249 -23.128048 45.993455 139.56434 -2313.574 0 707600 -2313.5745 -2313.5745 -7.5102363 -24.542238 -1.4437078 3.4552372 -2313.5745 0 707700 -2313.5745 -2313.5745 -8.3480131 -95.373152 77.217994 -6.8888818 -2313.5745 0 707800 -2313.5745 -2313.5745 -5.7531453 -1.2741365 -2.1574814 -13.827818 -2313.5745 0 707900 -2313.5745 -2313.5745 0.7611898 0.87532837 2.3275901 -0.91934906 -2313.5745 0 708000 -2313.5745 -2313.5745 0.10685088 -0.13174416 0.093788892 0.35850791 -2313.5745 0 708022 -2313.5745 -2313.5745 0.14631913 -0.025222739 -0.048870778 0.51305091 -2313.5745 0 Loop time of 1.07395 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.36339436 -2313.57449624 -2313.57449624 Force two-norm initial, final = 29.3841 0.000839795 Force max component initial, final = 28.2113 0.000554623 Final line search alpha, max atom move = 1 0.000554623 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69077 | 0.69077 | 0.69077 | 0.0 | 64.32 Neigh | 0.25521 | 0.25521 | 0.25521 | 0.0 | 23.76 Comm | 0.046831 | 0.046831 | 0.046831 | 0.0 | 4.36 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.05 Other | | 0.08047 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 285 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708022 -2311.8803 -2311.8803 8041.7366 -749.01837 318.83364 24555.395 -2311.8803 0 708100 -2312.0635 -2312.0635 -958.35522 -1332.6267 -107.01082 -1435.4281 -2312.0635 0 708200 -2312.0655 -2312.0655 -35.235019 -12.84524 -31.322317 -61.537498 -2312.0655 0 708300 -2312.0655 -2312.0655 -18.814955 -32.026196 -19.02617 -5.3924987 -2312.0655 0 708400 -2312.0655 -2312.0655 0.90292971 1.3579126 5.6133068 -4.2624303 -2312.0655 0 708500 -2312.0655 -2312.0655 1.0435345 -0.39861711 2.1343792 1.3948414 -2312.0655 0 708600 -2312.0655 -2312.0655 0.50090905 0.91545539 0.597978 -0.010706242 -2312.0655 0 708682 -2312.0655 -2312.0655 -0.025260689 -0.0040105301 0.0077592816 -0.079530818 -2312.0655 0 Loop time of 1.33784 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.88025067 -2312.06551813 -2312.06551813 Force two-norm initial, final = 27.643 0.000105383 Force max component initial, final = 26.5614 8.60249e-05 Final line search alpha, max atom move = 1 8.60249e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72433 | 0.72433 | 0.72433 | 0.0 | 54.14 Neigh | 0.48376 | 0.48376 | 0.48376 | 0.0 | 36.16 Comm | 0.045384 | 0.045384 | 0.045384 | 0.0 | 3.39 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.04 Other | | 0.08369 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 249 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708682 -2311.705 -2311.705 1738.569 413.41098 -572.9101 5375.2061 -2311.705 0 708700 -2311.7136 -2311.7136 -122.94362 -32.877897 -270.70128 -65.251686 -2311.7136 0 708800 -2311.7148 -2311.7148 -104.60155 84.861042 -305.87538 -92.79031 -2311.7148 0 708900 -2311.7148 -2311.7148 -9.3669734 -0.43011268 -38.874201 11.203394 -2311.7148 0 709000 -2311.7148 -2311.7148 -4.4022204 -0.95547564 -6.3591517 -5.8920337 -2311.7148 0 709100 -2311.7148 -2311.7148 -0.0021129407 0.068364493 -0.038484247 -0.036219068 -2311.7148 0 709200 -2311.7148 -2311.7148 -0.00094136886 -0.0018615449 -0.0038322043 0.0028696425 -2311.7148 0 709292 -2311.7148 -2311.7148 -2.2755841e-05 -4.2238882e-05 4.4211112e-06 -3.0449752e-05 -2311.7148 0 Loop time of 0.926559 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 = -2311.70500424 -2311.71478931 -2311.71478931 Force two-norm initial, final = 6.0936 7.89082e-08 Force max component initial, final = 5.81748 4.572e-08 Final line search alpha, max atom move = 1 4.572e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66956 | 0.66956 | 0.66956 | 0.0 | 72.26 Neigh | 0.1416 | 0.1416 | 0.1416 | 0.0 | 15.28 Comm | 0.037682 | 0.037682 | 0.037682 | 0.0 | 4.07 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.06 Other | | 0.07708 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 158 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709292 -2310.2312 -2310.2312 7282.8373 -836.64586 268.37181 22416.786 -2310.2312 0 709300 -2310.3339 -2310.3339 -4935.7648 -6102.1713 -9762.9972 1057.8742 -2310.3339 0 709400 -2310.3817 -2310.3817 -1277.9182 -936.97664 -1696.3311 -1200.4469 -2310.3817 0 709500 -2310.3827 -2310.3827 8.1500027 3.4976323 6.7992032 14.153173 -2310.3827 0 709600 -2310.3827 -2310.3827 1.6996253 2.5522516 -1.5608934 4.1075175 -2310.3827 0 709700 -2310.3827 -2310.3827 -1.9355311 2.7101249 -0.5993907 -7.9173275 -2310.3827 0 709800 -2310.3827 -2310.3827 0.3574602 -1.7810338 2.2570916 0.59632283 -2310.3827 0 709900 -2310.3827 -2310.3827 -0.27832653 -0.73229795 -0.19857748 0.095895827 -2310.3827 0 710000 -2310.3827 -2310.3827 -1.7631379 -0.66339347 -2.7041902 -1.9218301 -2310.3827 0 710100 -2310.3827 -2310.3827 0.090037088 0.058908904 -0.025877242 0.2370796 -2310.3827 0 710200 -2310.3827 -2310.3827 -0.17753878 -0.15190947 -0.34350095 -0.037205933 -2310.3827 0 710300 -2310.3827 -2310.3827 -0.018285483 -0.018043189 -0.047878475 0.011065215 -2310.3827 0 710400 -2310.3827 -2310.3827 0.0011831091 0.025575767 0.0052948248 -0.027321264 -2310.3827 0 710500 -2310.3827 -2310.3827 -0.00047453917 -0.00019463521 -0.00072986951 -0.0004991128 -2310.3827 0 710572 -2310.3827 -2310.3827 5.6994698e-07 -5.8811066e-05 -3.537648e-05 9.5897387e-05 -2310.3827 0 Loop time of 1.83105 on 1 procs for 1280 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.23123182 -2310.38272206 -2310.38272206 Force two-norm initial, final = 25.2117 1.32736e-07 Force max component initial, final = 24.2644 1.038e-07 Final line search alpha, max atom move = 1 1.038e-07 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4029 | 1.4029 | 1.4029 | 0.0 | 76.62 Neigh | 0.19534 | 0.19534 | 0.19534 | 0.0 | 10.67 Comm | 0.071193 | 0.071193 | 0.071193 | 0.0 | 3.89 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.06 Other | | 0.1603 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 Neighbor list builds = 218 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710572 -2309.1349 -2309.1349 6068.5881 -1211.2106 265.83467 19151.14 -2309.1349 0 710600 -2309.2376 -2309.2376 207.91109 -1948.698 3142.8491 -570.41792 -2309.2376 0 710700 -2309.2473 -2309.2473 122.6902 214.68869 54.925934 98.455971 -2309.2473 0 710800 -2309.2475 -2309.2475 -19.979138 -22.443109 -15.071944 -22.422362 -2309.2475 0 710900 -2309.2475 -2309.2475 -4.5116637 -12.160805 1.5869628 -2.9611489 -2309.2475 0 711000 -2309.2475 -2309.2475 -13.899416 -16.148216 -18.697876 -6.8521553 -2309.2475 0 711100 -2309.2475 -2309.2475 -0.58625386 0.60573062 -1.3003792 -1.064113 -2309.2475 0 711200 -2309.2475 -2309.2475 -0.004986988 0.13001094 0.049236692 -0.1942086 -2309.2475 0 711300 -2309.2475 -2309.2475 -0.00014864812 -0.0039123139 0.00071581929 0.0027505503 -2309.2475 0 711400 -2309.2475 -2309.2475 8.4648028e-05 0.00064534366 -0.00050459687 0.0001131973 -2309.2475 0 711491 -2309.2475 -2309.2475 1.2255589e-06 -1.1037817e-05 1.3465973e-05 1.2485209e-06 -2309.2475 0 Loop time of 1.42001 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.13486611 -2309.2475126 -2309.2475126 Force two-norm initial, final = 21.5689 2.79581e-08 Force max component initial, final = 20.7402 1.45891e-08 Final line search alpha, max atom move = 1 1.45891e-08 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0282 | 1.0282 | 1.0282 | 0.0 | 72.41 Neigh | 0.21995 | 0.21995 | 0.21995 | 0.0 | 15.49 Comm | 0.05628 | 0.05628 | 0.05628 | 0.0 | 3.96 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.06 Other | | 0.1146 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 244 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711491 -2308.2275 -2308.2275 5014.3968 -1184.5854 230.79058 15996.985 -2308.2275 0 711500 -2308.2882 -2308.2882 -3904.8206 -53.512232 -12421.904 760.95426 -2308.2882 0 711600 -2308.3066 -2308.3066 53.889903 38.497901 67.199653 55.972154 -2308.3066 0 711700 -2308.307 -2308.307 24.445112 8.43595 20.141796 44.757589 -2308.307 0 711800 -2308.307 -2308.307 1.5984902 -4.3241913 3.4723451 5.6473168 -2308.307 0 711900 -2308.307 -2308.307 1.1769096 0.85007486 1.1479556 1.5326984 -2308.307 0 712000 -2308.307 -2308.307 -1.0982393 -1.1487812 -0.37831204 -1.7676248 -2308.307 0 712100 -2308.307 -2308.307 0.029570213 -0.053501858 0.22662184 -0.084409343 -2308.307 0 712200 -2308.307 -2308.307 -0.00033265196 -0.044984162 0.032799329 0.011186878 -2308.307 0 712233 -2308.307 -2308.307 -0.2317324 -0.11929517 -0.30683505 -0.26906699 -2308.307 0 Loop time of 1.17889 on 1 procs for 742 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.22748784 -2308.30698408 -2308.30698408 Force two-norm initial, final = 18.0231 0.000464758 Force max component initial, final = 17.3321 0.000332556 Final line search alpha, max atom move = 1 0.000332556 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.811 | 0.811 | 0.811 | 0.0 | 68.79 Neigh | 0.22549 | 0.22549 | 0.22549 | 0.0 | 19.13 Comm | 0.048743 | 0.048743 | 0.048743 | 0.0 | 4.13 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.05 Other | | 0.09288 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 250 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712233 -2307.5012 -2307.5012 3977.3416 -1066.0321 168.56968 12829.487 -2307.5012 0 712300 -2307.551 -2307.551 5.7150001 31.496906 -10.718764 -3.6331417 -2307.551 0 712400 -2307.5531 -2307.5531 -5.0537748 16.658621 -0.24037579 -31.57957 -2307.5531 0 712500 -2307.5531 -2307.5531 -21.950896 -46.003743 -8.2212303 -11.627714 -2307.5531 0 712600 -2307.5531 -2307.5531 1.0463548 -3.7474472 2.8703731 4.0161385 -2307.5531 0 712700 -2307.5531 -2307.5531 -0.44832532 -1.1775076 0.87916048 -1.0466288 -2307.5531 0 712800 -2307.5531 -2307.5531 -0.098522934 -0.16550346 -0.3473158 0.21725046 -2307.5531 0 712900 -2307.5531 -2307.5531 -0.057915272 0.12263308 -0.034146368 -0.26223253 -2307.5531 0 712966 -2307.5531 -2307.5531 0.03843233 0.055013752 0.036078079 0.024205161 -2307.5531 0 Loop time of 1.1395 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.50116392 -2307.55310759 -2307.55310759 Force two-norm initial, final = 14.4619 7.80536e-05 Force max component initial, final = 13.9055 5.96484e-05 Final line search alpha, max atom move = 1 5.96484e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80272 | 0.80272 | 0.80272 | 0.0 | 70.44 Neigh | 0.19875 | 0.19875 | 0.19875 | 0.0 | 17.44 Comm | 0.046182 | 0.046182 | 0.046182 | 0.0 | 4.05 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.06 Other | | 0.09105 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 220 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712966 -2306.9484 -2306.9484 2932.4617 -1011.7342 111.05107 9698.0684 -2306.9484 0 713000 -2306.9767 -2306.9767 -249.52669 -226.60569 87.755338 -609.72971 -2306.9767 0 713100 -2306.9785 -2306.9785 -14.006507 -26.795448 -19.945745 4.7216734 -2306.9785 0 713200 -2306.9787 -2306.9787 -4.155268 -15.288058 4.451688 -1.6294342 -2306.9787 0 713300 -2306.9787 -2306.9787 1.7193192 2.3251298 3.7049151 -0.87208718 -2306.9787 0 713400 -2306.9787 -2306.9787 -2.0969233 -0.45569259 -1.5193191 -4.3157583 -2306.9787 0 713500 -2306.9787 -2306.9787 0.82339988 -0.075043377 1.3348951 1.2103479 -2306.9787 0 713600 -2306.9787 -2306.9787 0.036130111 0.30765556 0.027835674 -0.2271009 -2306.9787 0 713700 -2306.9787 -2306.9787 0.00249132 0.0026256888 0.0026103001 0.0022379711 -2306.9787 0 713800 -2306.9787 -2306.9787 2.0386111e-05 2.3398951e-05 2.1606265e-05 1.6153118e-05 -2306.9787 0 713900 -2306.9787 -2306.9787 4.1127466e-08 2.3045259e-07 -4.9459756e-08 -5.7610439e-08 -2306.9787 0 713961 -2306.9787 -2306.9787 3.076404e-08 1.1679227e-07 -1.7425798e-07 1.4975782e-07 -2306.9787 0 Loop time of 1.45867 on 1 procs for 995 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.94835332 -2306.97865623 -2306.97865623 Force two-norm initial, final = 10.9553 2.83712e-10 Force max component initial, final = 10.5148 1.88973e-10 Final line search alpha, max atom move = 1 1.88973e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0927 | 1.0927 | 1.0927 | 0.0 | 74.91 Neigh | 0.18414 | 0.18414 | 0.18414 | 0.0 | 12.62 Comm | 0.057108 | 0.057108 | 0.057108 | 0.0 | 3.92 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.06 Other | | 0.1236 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 204 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713961 -2306.5608 -2306.5608 2126.2646 -621.25007 129.70482 6870.3391 -2306.5608 0 714000 -2306.5752 -2306.5752 -127.23004 320.71302 -120.57075 -581.83237 -2306.5752 0 714100 -2306.576 -2306.576 -11.479096 -2.5339968 -16.983174 -14.920117 -2306.576 0 714200 -2306.576 -2306.576 -5.8126542 -14.627838 -4.3114095 1.5012849 -2306.576 0 714300 -2306.576 -2306.576 -0.06497279 -5.6854273 7.8625768 -2.3720679 -2306.576 0 714400 -2306.576 -2306.576 0.11429424 0.020518977 -0.053713563 0.37607732 -2306.576 0 714500 -2306.576 -2306.576 -0.06981387 -0.28665879 -0.24740866 0.32462583 -2306.576 0 714600 -2306.576 -2306.576 0.014895008 0.14374701 -0.12055515 0.02149317 -2306.576 0 714700 -2306.576 -2306.576 0.003908928 0.013445179 0.0027478751 -0.0044662702 -2306.576 0 714800 -2306.576 -2306.576 0.0036961733 0.011616051 0.0069839078 -0.0075114386 -2306.576 0 714852 -2306.576 -2306.576 0.0014219052 0.0012652508 8.3626808e-05 0.002916838 -2306.576 0 Loop time of 1.2932 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.56082939 -2306.57604179 -2306.57604179 Force two-norm initial, final = 7.74532 4.91045e-06 Force max component initial, final = 7.45068 3.16324e-06 Final line search alpha, max atom move = 1 3.16324e-06 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97619 | 0.97619 | 0.97619 | 0.0 | 75.49 Neigh | 0.15372 | 0.15372 | 0.15372 | 0.0 | 11.89 Comm | 0.050827 | 0.050827 | 0.050827 | 0.0 | 3.93 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.06 Other | | 0.1116 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 170 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 : 714852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714852 -2306.3333 -2306.3333 1275.0435 -314.3817 116.24668 4023.2656 -2306.3333 0 714900 -2306.3383 -2306.3383 -47.3541 78.495005 -86.971681 -133.58562 -2306.3383 0 715000 -2306.3386 -2306.3386 7.2127168 7.0701641 -7.2142056 21.782192 -2306.3386 0 715100 -2306.3386 -2306.3386 -1.8026584 -9.4408806 12.119006 -8.0861008 -2306.3386 0 715200 -2306.3386 -2306.3386 -0.65483657 9.0032276 -1.4260568 -9.5416805 -2306.3386 0 715300 -2306.3386 -2306.3386 0.034767681 0.30485357 0.21887523 -0.41942576 -2306.3386 0 715400 -2306.3386 -2306.3386 0.1356625 0.38634676 0.059390819 -0.038750093 -2306.3386 0 715500 -2306.3386 -2306.3386 0.18997664 0.32445368 0.1931524 0.052323848 -2306.3386 0 715600 -2306.3386 -2306.3386 0.0035782773 -0.0035396888 0.0087152733 0.0055592473 -2306.3386 0 715700 -2306.3386 -2306.3386 1.9732325e-06 3.5230631e-06 -1.6863579e-05 1.9260213e-05 -2306.3386 0 715800 -2306.3386 -2306.3386 3.521055e-07 1.7799153e-06 1.0106756e-06 -1.7342745e-06 -2306.3386 0 715890 -2306.3386 -2306.3386 4.8536407e-08 -6.2432128e-08 3.6687085e-08 1.7135426e-07 -2306.3386 0 Loop time of 1.50906 on 1 procs for 1038 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.3332954 -2306.33859579 -2306.33859579 Force two-norm initial, final = 4.53175 2.76116e-10 Force max component initial, final = 4.36387 1.85862e-10 Final line search alpha, max atom move = 1 1.85862e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.139 | 1.139 | 1.139 | 0.0 | 75.48 Neigh | 0.17935 | 0.17935 | 0.17935 | 0.0 | 11.89 Comm | 0.059364 | 0.059364 | 0.059364 | 0.0 | 3.93 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.06 Other | | 0.1303 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 198 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715890 -2306.2638 -2306.2638 368.37815 -117.03021 1.7809121 1220.3837 -2306.2638 0 715900 -2306.2642 -2306.2642 226.61187 412.37057 13.109968 254.35506 -2306.2642 0 716000 -2306.2643 -2306.2643 1.355022 7.8425241 6.0173886 -9.7948466 -2306.2643 0 716100 -2306.2643 -2306.2643 0.41337482 0.1349781 0.64677246 0.45837389 -2306.2643 0 716200 -2306.2643 -2306.2643 0.050118766 0.43202123 0.10562458 -0.38728951 -2306.2643 0 716243 -2306.2643 -2306.2643 0.06455185 0.32548956 -0.19187412 0.06004011 -2306.2643 0 Loop time of 0.561643 on 1 procs for 353 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 = -2306.26375927 -2306.26427378 -2306.26427378 Force two-norm initial, final = 1.37793 0.000424488 Force max component initial, final = 1.32384 0.000353094 Final line search alpha, max atom move = 1 0.000353094 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39424 | 0.39424 | 0.39424 | 0.0 | 70.19 Neigh | 0.099248 | 0.099248 | 0.099248 | 0.0 | 17.67 Comm | 0.023178 | 0.023178 | 0.023178 | 0.0 | 4.13 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.06 Other | | 0.04456 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59506 ave 59506 max 59506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59506 Ave neighs/atom = 512.983 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716243 -2306.3514 -2306.3514 -356.8786 264.95868 17.813618 -1353.4081 -2306.3514 0 716300 -2306.3521 -2306.3521 -68.377441 -102.73465 -105.87573 3.4780629 -2306.3521 0 716400 -2306.3521 -2306.3521 3.0813138 12.614872 -2.0071647 -1.3637656 -2306.3521 0 716500 -2306.3521 -2306.3521 0.6051688 1.5270324 -0.62484337 0.91331737 -2306.3521 0 716600 -2306.3521 -2306.3521 0.18773053 0.21871108 0.31461282 0.029867693 -2306.3521 0 716700 -2306.3521 -2306.3521 0.023029189 0.049341462 0.03976892 -0.020022815 -2306.3521 0 716789 -2306.3521 -2306.3521 -0.00016990978 -0.00051468057 -0.00066347783 0.00066842906 -2306.3521 0 Loop time of 0.80097 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 = -2306.35141116 -2306.35207163 -2306.35207163 Force two-norm initial, final = 1.55074 1.17696e-06 Force max component initial, final = 1.46819 7.25119e-07 Final line search alpha, max atom move = 1 7.25119e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60989 | 0.60989 | 0.60989 | 0.0 | 76.14 Neigh | 0.090873 | 0.090873 | 0.090873 | 0.0 | 11.35 Comm | 0.030994 | 0.030994 | 0.030994 | 0.0 | 3.87 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.06 Other | | 0.06865 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 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 : 716789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716789 -2306.5959 -2306.5959 -1269.0754 356.09942 -113.10892 -4050.2166 -2306.5959 0 716800 -2306.6004 -2306.6004 -453.78462 -1352.3042 -670.37422 661.32458 -2306.6004 0 716900 -2306.6015 -2306.6015 86.805807 108.92478 35.503448 115.98919 -2306.6015 0 717000 -2306.6016 -2306.6016 -0.1035478 -0.66692162 -0.90750927 1.2637875 -2306.6016 0 717100 -2306.6016 -2306.6016 1.411174 0.52122648 0.63118112 3.0811144 -2306.6016 0 717200 -2306.6016 -2306.6016 0.42095857 0.68756998 0.74960733 -0.1743016 -2306.6016 0 717300 -2306.6016 -2306.6016 0.14339053 0.18768536 0.070102386 0.17238385 -2306.6016 0 717400 -2306.6016 -2306.6016 -0.0324239 -0.15777421 0.1080025 -0.047499983 -2306.6016 0 717500 -2306.6016 -2306.6016 9.8841186e-05 -0.0033560125 0.0060749836 -0.0024224475 -2306.6016 0 717600 -2306.6016 -2306.6016 1.9344971e-06 6.4144629e-05 -7.622141e-05 1.7880272e-05 -2306.6016 0 717700 -2306.6016 -2306.6016 2.6169329e-07 6.4821645e-07 -2.6303853e-07 3.9990196e-07 -2306.6016 0 717731 -2306.6016 -2306.6016 9.2411697e-08 2.9761556e-07 -4.2795036e-07 4.0756989e-07 -2306.6016 0 Loop time of 1.37696 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.59589005 -2306.60156865 -2306.60156865 Force two-norm initial, final = 4.56511 7.20283e-10 Force max component initial, final = 4.39356 4.64182e-10 Final line search alpha, max atom move = 1 4.64182e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.052 | 1.052 | 1.052 | 0.0 | 76.40 Neigh | 0.15382 | 0.15382 | 0.15382 | 0.0 | 11.17 Comm | 0.052086 | 0.052086 | 0.052086 | 0.0 | 3.78 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.06 Other | | 0.118 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 168 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717731 -2307.0011 -2307.0011 -2015.8785 623.72154 -87.628381 -6583.7288 -2307.0011 0 717800 -2307.0161 -2307.0161 -20.508926 -44.749868 37.942562 -54.719474 -2307.0161 0 717900 -2307.0165 -2307.0165 -1.0330369 33.922365 24.849546 -61.871021 -2307.0165 0 718000 -2307.0165 -2307.0165 1.0099941 -0.36379933 1.4456159 1.9481658 -2307.0165 0 718100 -2307.0165 -2307.0165 5.2626511 -0.85544191 8.703028 7.9403672 -2307.0165 0 718200 -2307.0165 -2307.0165 -0.46456793 5.3899165 -5.7066128 -1.0770075 -2307.0165 0 718300 -2307.0165 -2307.0165 -0.13080046 -0.85907191 -0.55167976 1.0183503 -2307.0165 0 718400 -2307.0165 -2307.0165 0.37469541 0.68934534 0.14323398 0.29150692 -2307.0165 0 718500 -2307.0165 -2307.0165 -0.19364288 -0.27119928 -0.16463874 -0.14509063 -2307.0165 0 718600 -2307.0165 -2307.0165 0.0079559983 0.0058782143 0.010741626 0.0072481543 -2307.0165 0 718700 -2307.0165 -2307.0165 -1.9188379e-05 -0.00019416243 -8.3041941e-05 0.00021963924 -2307.0165 0 718788 -2307.0165 -2307.0165 4.7494363e-07 3.9183482e-07 4.9300459e-07 5.3999146e-07 -2307.0165 0 Loop time of 1.59033 on 1 procs for 1057 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.00114934 -2307.01648965 -2307.01648965 Force two-norm initial, final = 7.42494 1.02784e-09 Force max component initial, final = 7.14105 5.85702e-10 Final line search alpha, max atom move = 1 5.85702e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1815 | 1.1815 | 1.1815 | 0.0 | 74.29 Neigh | 0.21496 | 0.21496 | 0.21496 | 0.0 | 13.52 Comm | 0.061618 | 0.061618 | 0.061618 | 0.0 | 3.87 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.06 Other | | 0.1312 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59470 ave 59470 max 59470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59470 Ave neighs/atom = 512.672 Neighbor list builds = 236 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718788 -2307.5733 -2307.5733 -2845.8017 747.09776 -159.88052 -9124.6225 -2307.5733 0 718800 -2307.5971 -2307.5971 449.10434 56.923651 625.79508 664.59428 -2307.5971 0 718900 -2307.6029 -2307.6029 6.8661388 -15.15078 37.158433 -1.4092374 -2307.6029 0 719000 -2307.6032 -2307.6032 6.1293394 12.273574 -0.036089777 6.1505342 -2307.6032 0 719100 -2307.6033 -2307.6033 -3.9351791 -3.3847155 -5.8553593 -2.5654625 -2307.6033 0 719200 -2307.6033 -2307.6033 -1.745138 -1.5187437 -2.42818 -1.2884903 -2307.6033 0 719300 -2307.6033 -2307.6033 0.79659711 0.57012882 0.90740598 0.91225651 -2307.6033 0 719400 -2307.6033 -2307.6033 0.061853332 0.079174668 0.025023108 0.081362221 -2307.6033 0 719500 -2307.6033 -2307.6033 -0.016645042 0.23658211 0.0037865219 -0.29030375 -2307.6033 0 719600 -2307.6033 -2307.6033 0.00060248502 0.0011874177 0.00013005432 0.00048998306 -2307.6033 0 719700 -2307.6033 -2307.6033 -2.157968e-07 1.7875386e-06 -2.9869592e-06 5.520302e-07 -2307.6033 0 719707 -2307.6033 -2307.6033 -1.4381427e-06 -1.0295634e-05 -8.0635891e-06 1.4044795e-05 -2307.6033 0 Loop time of 1.37275 on 1 procs for 919 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.57327203 -2307.60325142 -2307.60325142 Force two-norm initial, final = 10.2796 2.42076e-08 Force max component initial, final = 9.89529 1.5231e-08 Final line search alpha, max atom move = 1 1.5231e-08 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0264 | 1.0264 | 1.0264 | 0.0 | 74.77 Neigh | 0.17817 | 0.17817 | 0.17817 | 0.0 | 12.98 Comm | 0.053302 | 0.053302 | 0.053302 | 0.0 | 3.88 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.06 Other | | 0.1138 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 196 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719707 -2308.3196 -2308.3196 -3605.4953 906.36801 -182.91701 -11539.937 -2308.3196 0 719800 -2308.3687 -2308.3687 47.329926 -24.438841 133.34415 33.084468 -2308.3687 0 719900 -2308.3691 -2308.3691 20.994814 -132.20056 108.0111 87.173896 -2308.3691 0 720000 -2308.3691 -2308.3691 -24.94012 -48.931645 -32.702695 6.8139801 -2308.3691 0 720100 -2308.3691 -2308.3691 -1.1654864 -1.0914643 -1.3571652 -1.0478296 -2308.3691 0 720200 -2308.3691 -2308.3691 1.8249538 2.0624788 1.7793737 1.633009 -2308.3691 0 720300 -2308.3691 -2308.3691 0.026921376 0.04534255 -0.050016864 0.085438443 -2308.3691 0 720400 -2308.3691 -2308.3691 -0.013971508 -0.01980865 -0.0036544359 -0.018451438 -2308.3691 0 720500 -2308.3691 -2308.3691 -2.7469283e-05 -3.3918103e-05 -3.9215052e-05 -9.2746938e-06 -2308.3691 0 720598 -2308.3691 -2308.3691 -1.6354817e-07 -2.1967005e-07 -1.5762846e-07 -1.1334601e-07 -2308.3691 0 Loop time of 1.37467 on 1 procs for 891 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.31957742 -2308.36907541 -2308.36907541 Force two-norm initial, final = 13.0031 3.73035e-10 Force max component initial, final = 12.5115 2.38081e-10 Final line search alpha, max atom move = 1 2.38081e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99841 | 0.99841 | 0.99841 | 0.0 | 72.63 Neigh | 0.20987 | 0.20987 | 0.20987 | 0.0 | 15.27 Comm | 0.054149 | 0.054149 | 0.054149 | 0.0 | 3.94 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.05 Other | | 0.1113 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59430 ave 59430 max 59430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59430 Ave neighs/atom = 512.328 Neighbor list builds = 230 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720598 -2309.2491 -2309.2491 -4399.94 967.21577 -228.46434 -13938.572 -2309.2491 0 720600 -2309.2534 -2309.2534 -2141.0723 -3193.8865 -3051.2748 -178.05566 -2309.2534 0 720700 -2309.3224 -2309.3224 -323.91922 -1589.4025 762.39467 -144.74985 -2309.3224 0 720800 -2309.3226 -2309.3226 -18.134667 -9.0209608 -49.075818 3.6927776 -2309.3226 0 720900 -2309.3226 -2309.3226 -17.376414 -20.099693 -1.3049661 -30.724583 -2309.3226 0 721000 -2309.3227 -2309.3227 0.7922489 -0.88785657 0.58509728 2.679506 -2309.3227 0 721100 -2309.3227 -2309.3227 0.19524969 0.64905129 -0.28725294 0.22395073 -2309.3227 0 721200 -2309.3227 -2309.3227 -0.013069373 -0.088599029 -0.1411279 0.19051881 -2309.3227 0 721300 -2309.3227 -2309.3227 0.070319888 0.047900174 0.099615415 0.063444075 -2309.3227 0 721384 -2309.3227 -2309.3227 0.00055295809 0.0042660774 0.00049414838 -0.0031013515 -2309.3227 0 Loop time of 1.26448 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.24910003 -2309.32265102 -2309.32265102 Force two-norm initial, final = 15.6999 7.60102e-06 Force max component initial, final = 15.1072 4.62179e-06 Final line search alpha, max atom move = 1 4.62179e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87879 | 0.87879 | 0.87879 | 0.0 | 69.50 Neigh | 0.23534 | 0.23534 | 0.23534 | 0.0 | 18.61 Comm | 0.05125 | 0.05125 | 0.05125 | 0.0 | 4.05 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.05 Other | | 0.09825 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 258 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721384 -2310.3678 -2310.3678 -5215.8777 906.01345 -233.48691 -16320.16 -2310.3678 0 721400 -2310.4531 -2310.4531 -3862.0016 -6060.3937 -3685.9613 -1839.6497 -2310.4531 0 721500 -2310.4699 -2310.4699 -94.482594 356.43153 -330.2184 -309.66091 -2310.4699 0 721600 -2310.4703 -2310.4703 -3.3034847 -14.630802 -1.2714496 5.9917975 -2310.4703 0 721700 -2310.4703 -2310.4703 -7.9209896 -4.4711659 -6.7007905 -12.591013 -2310.4703 0 721800 -2310.4703 -2310.4703 1.4110013 2.5613771 0.71404978 0.95757704 -2310.4703 0 721900 -2310.4703 -2310.4703 -0.071410447 -0.93210469 0.025562113 0.69231123 -2310.4703 0 721976 -2310.4703 -2310.4703 -0.0019351803 0.092811001 -0.26574506 0.16712852 -2310.4703 0 Loop time of 0.997574 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.36782318 -2310.47029235 -2310.47029235 Force two-norm initial, final = 18.3662 0.000472401 Force max component initial, final = 17.6817 0.0002878 Final line search alpha, max atom move = 1 0.0002878 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67799 | 0.67799 | 0.67799 | 0.0 | 67.96 Neigh | 0.20323 | 0.20323 | 0.20323 | 0.0 | 20.37 Comm | 0.040833 | 0.040833 | 0.040833 | 0.0 | 4.09 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.05 Other | | 0.07488 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 222 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721976 -2311.6791 -2311.6791 -5964.9113 720.63584 -165.18343 -18450.186 -2311.6791 0 722000 -2311.7962 -2311.7962 123.74183 468.19771 -1729.9888 1633.0165 -2311.7962 0 722100 -2311.8124 -2311.8124 377.31312 1019.9235 -394.7517 506.76755 -2311.8124 0 722200 -2311.8134 -2311.8134 10.245936 9.4377574 6.0157842 15.284266 -2311.8134 0 722300 -2311.8135 -2311.8135 0.44918266 -1.7779399 -2.9763634 6.1018513 -2311.8135 0 722400 -2311.8135 -2311.8135 0.23871077 -2.7371231 3.7008017 -0.24754623 -2311.8135 0 722500 -2311.8135 -2311.8135 1.0573131 0.93456473 1.692434 0.54494057 -2311.8135 0 722600 -2311.8135 -2311.8135 0.0021491646 0.0005276724 -0.0076428051 0.013562627 -2311.8135 0 722700 -2311.8135 -2311.8135 -0.0018635215 -0.0018170861 -0.0018677542 -0.0019057242 -2311.8135 0 722800 -2311.8135 -2311.8135 -9.3459787e-07 -1.0417855e-06 -9.088441e-07 -8.5316401e-07 -2311.8135 0 722893 -2311.8135 -2311.8135 3.4522182e-08 8.1292609e-08 9.1352553e-09 1.3138682e-08 -2311.8135 0 Loop time of 1.4363 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.67907934 -2311.81345268 -2311.81345268 Force two-norm initial, final = 20.7545 1.2507e-10 Force max component initial, final = 19.9804 8.79833e-11 Final line search alpha, max atom move = 1 8.79833e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.028 | 1.028 | 1.028 | 0.0 | 71.57 Neigh | 0.23463 | 0.23463 | 0.23463 | 0.0 | 16.34 Comm | 0.057442 | 0.057442 | 0.057442 | 0.0 | 4.00 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.06 Other | | 0.1152 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 258 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722893 -2313.1774 -2313.1774 -6573.1829 548.16776 -39.811211 -20227.905 -2313.1774 0 722900 -2313.2886 -2313.2886 471.03043 531.36789 -514.34506 1396.0684 -2313.2886 0 723000 -2313.3419 -2313.3419 61.048509 100.37111 30.149964 52.62445 -2313.3419 0 723100 -2313.3431 -2313.3431 -11.553886 0.82986482 -18.131583 -17.359939 -2313.3431 0 723200 -2313.3431 -2313.3431 -0.65222637 -6.3961646 2.3298324 2.1096531 -2313.3431 0 723300 -2313.3431 -2313.3431 0.46724749 0.45098207 0.74747636 0.20328404 -2313.3431 0 723400 -2313.3431 -2313.3431 0.19738525 0.46093246 0.026043453 0.10517985 -2313.3431 0 723450 -2313.3431 -2313.3431 0.27277962 0.86136723 -0.072151843 0.029123484 -2313.3431 0 Loop time of 0.94461 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.17735523 -2313.34313069 -2313.34313069 Force two-norm initial, final = 22.7575 0.00114363 Force max component initial, final = 21.8943 0.000931724 Final line search alpha, max atom move = 1 0.000931724 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62606 | 0.62606 | 0.62606 | 0.0 | 66.28 Neigh | 0.20796 | 0.20796 | 0.20796 | 0.0 | 22.02 Comm | 0.039586 | 0.039586 | 0.039586 | 0.0 | 4.19 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.05 Other | | 0.07045 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 228 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723450 -2314.8326 -2314.8326 -7139.383 107.64308 115.20835 -21641.001 -2314.8326 0 723500 -2315.0154 -2315.0154 368.8531 443.64721 -29.891562 692.80364 -2315.0154 0 723600 -2315.0236 -2315.0236 123.78327 165.18816 87.407544 118.7541 -2315.0236 0 723700 -2315.0237 -2315.0237 9.7593904 -60.142664 -104.65551 194.07635 -2315.0237 0 723800 -2315.0237 -2315.0237 -2.0704911 3.8282268 -1.9671685 -8.0725317 -2315.0237 0 723900 -2315.0237 -2315.0237 -0.11872259 0.0081371686 -0.1766571 -0.18764784 -2315.0237 0 724000 -2315.0237 -2315.0237 -0.16124225 -0.1585002 -0.18974476 -0.13548179 -2315.0237 0 724083 -2315.0237 -2315.0237 -0.061665986 -0.021334479 -0.28459886 0.12093538 -2315.0237 0 Loop time of 1.04287 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.83255625 -2315.0237375 -2315.0237375 Force two-norm initial, final = 24.3387 0.00054563 Force max component initial, final = 23.4108 0.000307714 Final line search alpha, max atom move = 1 0.000307714 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71145 | 0.71145 | 0.71145 | 0.0 | 68.22 Neigh | 0.20909 | 0.20909 | 0.20909 | 0.0 | 20.05 Comm | 0.042691 | 0.042691 | 0.042691 | 0.0 | 4.09 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.05 Other | | 0.079 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 230 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724083 -2316.5778 -2316.5778 -7372.6866 -619.50555 296.71455 -21795.269 -2316.5778 0 724100 -2316.7468 -2316.7468 244.28207 1015.9849 -392.38293 109.24424 -2316.7468 0 724200 -2316.777 -2316.777 36.933109 75.435775 -26.721044 62.084597 -2316.777 0 724300 -2316.7776 -2316.7776 21.017846 63.780689 -20.055775 19.328623 -2316.7776 0 724400 -2316.7776 -2316.7776 -1.3509284 0.17254859 -2.5834533 -1.6418804 -2316.7776 0 724500 -2316.7776 -2316.7776 -0.26988329 -0.35244224 -0.31646658 -0.14074104 -2316.7776 0 724600 -2316.7776 -2316.7776 -0.10069325 -0.070612978 -0.34382472 0.11235793 -2316.7776 0 724700 -2316.7776 -2316.7776 -0.01696812 0.024546635 -0.058891862 -0.016559134 -2316.7776 0 724799 -2316.7776 -2316.7776 0.038218373 0.078279429 0.0063739467 0.030001742 -2316.7776 0 Loop time of 1.1147 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.5778004 -2316.77760636 -2316.77760636 Force two-norm initial, final = 24.5498 9.43808e-05 Force max component initial, final = 23.5641 8.4574e-05 Final line search alpha, max atom move = 1 8.4574e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80689 | 0.80689 | 0.80689 | 0.0 | 72.39 Neigh | 0.174 | 0.174 | 0.174 | 0.0 | 15.61 Comm | 0.043755 | 0.043755 | 0.043755 | 0.0 | 3.93 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.06 Other | | 0.0893 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 190 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724799 -2318.2903 -2318.2903 -7179.3658 -1558.748 699.72663 -20679.076 -2318.2903 0 724800 -2318.2977 -2318.2977 3239.0209 4358.6628 5054.6303 303.76969 -2318.2977 0 724900 -2318.4709 -2318.4709 -641.28441 -537.12639 -499.1273 -887.59954 -2318.4709 0 725000 -2318.4716 -2318.4716 -20.407079 -6.379611 -54.028851 -0.81277555 -2318.4716 0 725100 -2318.4716 -2318.4716 -21.557827 -8.290031 -52.134929 -4.2485219 -2318.4716 0 725200 -2318.4716 -2318.4716 -26.768356 -35.469518 4.4674064 -49.302955 -2318.4716 0 725300 -2318.4716 -2318.4716 -0.11700622 -0.1913065 -0.23001404 0.070301886 -2318.4716 0 725400 -2318.4716 -2318.4716 0.096334526 0.16573901 0.050106575 0.073157997 -2318.4716 0 725500 -2318.4716 -2318.4716 0.0016889164 0.0013075798 0.0017919959 0.0019671736 -2318.4716 0 725600 -2318.4716 -2318.4716 -4.4871508e-08 -6.9695451e-07 1.6904731e-06 -1.1281331e-06 -2318.4716 0 725655 -2318.4716 -2318.4716 -2.1568126e-07 2.9414039e-07 -3.9180643e-07 -5.4937774e-07 -2318.4716 0 Loop time of 1.3941 on 1 procs for 856 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.2902986 -2318.47164277 -2318.47164277 Force two-norm initial, final = 23.3647 8.37479e-10 Force max component initial, final = 22.3446 5.93679e-10 Final line search alpha, max atom move = 1 5.93679e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98222 | 0.98222 | 0.98222 | 0.0 | 70.46 Neigh | 0.2489 | 0.2489 | 0.2489 | 0.0 | 17.85 Comm | 0.054947 | 0.054947 | 0.054947 | 0.0 | 3.94 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.05 Other | | 0.1072 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 268 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725655 -2319.7838 -2319.7838 -6110.695 -2483.7175 1483.8772 -17332.245 -2319.7838 0 725700 -2319.9037 -2319.9037 1083.9968 1167.0403 1662.2937 422.6565 -2319.9037 0 725800 -2319.9118 -2319.9118 -12.949559 7.6922363 4.0631385 -50.604052 -2319.9118 0 725900 -2319.9119 -2319.9119 24.920098 78.507019 -23.041302 19.294578 -2319.9119 0 726000 -2319.9119 -2319.9119 -1.8822762 4.3303762 -4.924904 -5.0523008 -2319.9119 0 726065 -2319.9119 -2319.9119 -1.0588966 -1.473948 -0.9851114 -0.71763045 -2319.9119 0 Loop time of 0.731756 on 1 procs for 410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.78380941 -2319.91189111 -2319.91189111 Force two-norm initial, final = 19.791 0.00224358 Force max component initial, final = 18.7182 0.00159106 Final line search alpha, max atom move = 1 0.00159106 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46175 | 0.46175 | 0.46175 | 0.0 | 63.10 Neigh | 0.18691 | 0.18691 | 0.18691 | 0.0 | 25.54 Comm | 0.031135 | 0.031135 | 0.031135 | 0.0 | 4.25 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.04 Other | | 0.05156 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 206 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726065 -2320.8236 -2320.8236 -4222.6336 -3393.9151 2448.7382 -11722.724 -2320.8236 0 726100 -2320.8765 -2320.8765 -120.42474 -86.343243 -758.52401 483.59302 -2320.8765 0 726200 -2320.8811 -2320.8811 1.1993526 183.3734 -236.00016 56.224815 -2320.8811 0 726300 -2320.8814 -2320.8814 -0.43034074 20.110216 -8.3536998 -13.047539 -2320.8814 0 726400 -2320.8814 -2320.8814 -45.199671 26.603265 -107.66949 -54.532785 -2320.8814 0 726500 -2320.8814 -2320.8814 -9.4242278 -2.5248069 -14.057226 -11.69065 -2320.8814 0 726600 -2320.8814 -2320.8814 -0.011100463 -0.34858237 0.028173686 0.2871073 -2320.8814 0 726601 -2320.8814 -2320.8814 1.1074525 0.93147429 1.5473844 0.84349871 -2320.8814 0 Loop time of 0.939095 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 = -2320.82355521 -2320.88136737 -2320.88136737 Force two-norm initial, final = 13.9777 0.00215375 Force max component initial, final = 12.6547 0.00166975 Final line search alpha, max atom move = 1 0.00166975 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60534 | 0.60534 | 0.60534 | 0.0 | 64.46 Neigh | 0.22661 | 0.22661 | 0.22661 | 0.0 | 24.13 Comm | 0.039347 | 0.039347 | 0.039347 | 0.0 | 4.19 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.05 Other | | 0.06721 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 250 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726601 -2321.2343 -2321.2343 -1680.6055 -4167.5208 3528.0655 -4402.3611 -2321.2343 0 726700 -2321.2427 -2321.2427 33.558803 90.852711 -73.168355 82.992053 -2321.2427 0 726800 -2321.2428 -2321.2428 8.2789944 -7.9262947 1.6867977 31.07648 -2321.2428 0 726900 -2321.2428 -2321.2428 3.2427464 -0.31726718 -0.81768058 10.863187 -2321.2428 0 727000 -2321.2428 -2321.2428 -3.5499004 -6.6183629 -0.78258284 -3.2487555 -2321.2428 0 727100 -2321.2428 -2321.2428 -0.052152275 0.62828944 -0.49869205 -0.28605422 -2321.2428 0 727200 -2321.2428 -2321.2428 0.042614614 -0.22489658 0.31785662 0.034883804 -2321.2428 0 727300 -2321.2428 -2321.2428 -0.11833484 0.014903662 -0.29068264 -0.079225528 -2321.2428 0 727400 -2321.2428 -2321.2428 -0.078316129 -0.15163431 -0.01179009 -0.071523985 -2321.2428 0 727500 -2321.2428 -2321.2428 -0.09243633 -0.14942418 -0.10134828 -0.026536527 -2321.2428 0 727600 -2321.2428 -2321.2428 -0.032238429 -0.047944247 -0.03002548 -0.01874556 -2321.2428 0 727671 -2321.2428 -2321.2428 -0.0016327994 0.0067190001 0.0089807593 -0.020598158 -2321.2428 0 Loop time of 1.56427 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.23431447 -2321.24275375 -2321.24275375 Force two-norm initial, final = 7.70774 5.58474e-05 Force max component initial, final = 4.75105 2.22301e-05 Final line search alpha, max atom move = 1 2.22301e-05 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2176 | 1.2176 | 1.2176 | 0.0 | 77.84 Neigh | 0.15233 | 0.15233 | 0.15233 | 0.0 | 9.74 Comm | 0.058783 | 0.058783 | 0.058783 | 0.0 | 3.76 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.06 Other | | 0.1344 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 166 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727671 -2321.011 -2321.011 895.30706 -4527.0674 4316.1058 2896.8828 -2321.011 0 727700 -2321.0154 -2321.0154 30.709954 -322.67681 52.531547 362.27513 -2321.0154 0 727800 -2321.0156 -2321.0156 21.959977 37.928925 -36.416646 64.36765 -2321.0156 0 727900 -2321.0156 -2321.0156 0.95909507 4.1581059 -11.27971 9.9988897 -2321.0156 0 728000 -2321.0156 -2321.0156 -1.5670999 -2.2789883 -0.273407 -2.1489043 -2321.0156 0 728100 -2321.0156 -2321.0156 -0.069059134 -0.14989627 0.17039434 -0.22767547 -2321.0156 0 728200 -2321.0156 -2321.0156 0.0001116688 -0.0050611704 0.019102057 -0.01370588 -2321.0156 0 728300 -2321.0156 -2321.0156 -0.022148453 -0.0085129535 -0.03464111 -0.023291294 -2321.0156 0 728400 -2321.0156 -2321.0156 0.0008802744 0.0050661976 0.0040730293 -0.0064984037 -2321.0156 0 728430 -2321.0156 -2321.0156 -0.0021007597 -0.0029480788 -0.0014194272 -0.0019347731 -2321.0156 0 Loop time of 1.14889 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.01104989 -2321.01557946 -2321.01557946 Force two-norm initial, final = 7.50767 4.11942e-06 Force max component initial, final = 4.88512 3.18211e-06 Final line search alpha, max atom move = 1 3.18211e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85718 | 0.85718 | 0.85718 | 0.0 | 74.61 Neigh | 0.15127 | 0.15127 | 0.15127 | 0.0 | 13.17 Comm | 0.044369 | 0.044369 | 0.044369 | 0.0 | 3.86 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.06 Other | | 0.09525 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 166 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728430 -2320.3251 -2320.3251 3101.8924 -4257.6029 4663.2277 8900.0525 -2320.3251 0 728500 -2320.3545 -2320.3545 -745.79081 -268.50071 -723.26727 -1245.6045 -2320.3545 0 728600 -2320.3553 -2320.3553 -5.8606666 -9.1538357 -9.4278118 0.99964765 -2320.3553 0 728700 -2320.3554 -2320.3554 2.8973529 -4.6488735 12.285574 1.0553578 -2320.3554 0 728800 -2320.3554 -2320.3554 -1.9004158 -1.7104999 -4.0405356 0.049788111 -2320.3554 0 728900 -2320.3554 -2320.3554 0.10209233 0.97393775 0.091666254 -0.75932701 -2320.3554 0 728907 -2320.3554 -2320.3554 -0.29405098 -0.13432484 -0.66232049 -0.085507632 -2320.3554 0 Loop time of 0.814385 on 1 procs for 477 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.32510717 -2320.35537545 -2320.35537545 Force two-norm initial, final = 12.1397 0.00110982 Force max component initial, final = 9.60449 0.000714759 Final line search alpha, max atom move = 1 0.000714759 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53456 | 0.53456 | 0.53456 | 0.0 | 65.64 Neigh | 0.18441 | 0.18441 | 0.18441 | 0.0 | 22.64 Comm | 0.03433 | 0.03433 | 0.03433 | 0.0 | 4.22 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.05 Other | | 0.06055 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 204 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728907 -2319.4132 -2319.4132 4360.0247 -3795.6596 4530.8701 12344.864 -2319.4132 0 729000 -2319.4668 -2319.4668 -558.05629 -318.73345 -1050.0917 -305.34376 -2319.4668 0 729100 -2319.4674 -2319.4674 6.8462964 11.902504 -0.26202403 8.8984092 -2319.4674 0 729200 -2319.4674 -2319.4674 -1.2908745 0.66509177 -4.8480679 0.31035258 -2319.4674 0 729300 -2319.4674 -2319.4674 -0.50731063 0.69398848 -1.4023548 -0.81356555 -2319.4674 0 729400 -2319.4674 -2319.4674 -0.61801738 -0.1312932 -1.0051058 -0.71765315 -2319.4674 0 729500 -2319.4674 -2319.4674 0.044899952 0.14772821 0.17774311 -0.19077146 -2319.4674 0 729600 -2319.4674 -2319.4674 -0.0055821063 0.11928002 0.057637252 -0.19366359 -2319.4674 0 729642 -2319.4674 -2319.4674 -0.031322903 0.038733989 -0.12402346 -0.0086792379 -2319.4674 0 Loop time of 1.19251 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.41316098 -2319.46741295 -2319.46741295 Force two-norm initial, final = 15.3086 0.000141334 Force max component initial, final = 13.3244 0.000133883 Final line search alpha, max atom move = 1 0.000133883 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82344 | 0.82344 | 0.82344 | 0.0 | 69.05 Neigh | 0.22832 | 0.22832 | 0.22832 | 0.0 | 19.15 Comm | 0.048446 | 0.048446 | 0.048446 | 0.0 | 4.06 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.05 Other | | 0.09155 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 251 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729642 -2318.4642 -2318.4642 4676.039 -3264.383 4127.453 13165.047 -2318.4642 0 729700 -2318.5231 -2318.5231 -161.48304 126.15154 -111.01744 -499.58323 -2318.5231 0 729800 -2318.5252 -2318.5252 -34.44537 -20.91591 -0.76996742 -81.650232 -2318.5252 0 729900 -2318.5252 -2318.5252 3.7911728 3.0582403 9.6976136 -1.3823354 -2318.5252 0 730000 -2318.5252 -2318.5252 1.0951778 0.092262284 -0.26859785 3.461869 -2318.5252 0 730100 -2318.5252 -2318.5252 -0.39389926 -0.33334808 -4.5932481 3.7448984 -2318.5252 0 730200 -2318.5252 -2318.5252 -0.10463567 -0.022197187 -0.15033943 -0.1413704 -2318.5252 0 730300 -2318.5252 -2318.5252 0.030906199 -0.10785161 -0.13771693 0.33828714 -2318.5252 0 730400 -2318.5252 -2318.5252 0.010023651 0.0054185108 0.014490219 0.010162222 -2318.5252 0 730457 -2318.5252 -2318.5252 -0.014909152 -0.02173266 0.0041184475 -0.027113245 -2318.5252 0 Loop time of 1.29562 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.46416374 -2318.52523606 -2318.52523606 Force two-norm initial, final = 15.8949 3.78521e-05 Force max component initial, final = 14.2134 2.92706e-05 Final line search alpha, max atom move = 1 2.92706e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91335 | 0.91335 | 0.91335 | 0.0 | 70.50 Neigh | 0.2307 | 0.2307 | 0.2307 | 0.0 | 17.81 Comm | 0.05128 | 0.05128 | 0.05128 | 0.0 | 3.96 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.05 Other | | 0.09945 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 255 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730457 -2317.593 -2317.593 4362.7963 -2720.7581 3492.4418 12316.705 -2317.593 0 730500 -2317.643 -2317.643 -734.08224 -1354.4481 -156.94727 -690.85134 -2317.643 0 730600 -2317.6459 -2317.6459 14.943583 83.282846 -77.130993 38.678897 -2317.6459 0 730700 -2317.6462 -2317.6462 14.090065 16.226621 11.051152 14.992422 -2317.6462 0 730800 -2317.6462 -2317.6462 -5.2455582 -20.092884 2.5647262 1.7914828 -2317.6462 0 730900 -2317.6462 -2317.6462 -0.025696482 -0.01229344 -0.037495127 -0.027300879 -2317.6462 0 731000 -2317.6462 -2317.6462 -0.0019978979 -0.0013772982 -0.0016181302 -0.0029982652 -2317.6462 0 731035 -2317.6462 -2317.6462 0.0023650973 0.0027756565 0.0026141412 0.0017054941 -2317.6462 0 Loop time of 0.956965 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 = -2317.59301175 -2317.64622903 -2317.64622903 Force two-norm initial, final = 14.6882 4.51952e-06 Force max component initial, final = 13.3013 2.99866e-06 Final line search alpha, max atom move = 1 2.99866e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64844 | 0.64844 | 0.64844 | 0.0 | 67.76 Neigh | 0.19817 | 0.19817 | 0.19817 | 0.0 | 20.71 Comm | 0.038686 | 0.038686 | 0.038686 | 0.0 | 4.04 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.05 Other | | 0.07103 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 217 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731035 -2316.86 -2316.86 3699.9134 -2170.3415 2768.7904 10501.291 -2316.86 0 731100 -2316.8976 -2316.8976 -87.064192 -21.440699 -517.35179 277.59991 -2316.8976 0 731200 -2316.8986 -2316.8986 -1.4797215 4.1571827 -11.125041 2.5286942 -2316.8986 0 731300 -2316.8986 -2316.8986 0.55915761 -13.415814 -5.4238494 20.517136 -2316.8986 0 731400 -2316.8986 -2316.8986 2.0650786 -5.5738372 5.499948 6.2691248 -2316.8986 0 731500 -2316.8986 -2316.8986 0.8990898 0.6251162 1.3715544 0.70059877 -2316.8986 0 731600 -2316.8986 -2316.8986 -0.0206003 0.040415007 -0.12764726 0.025431357 -2316.8986 0 731700 -2316.8986 -2316.8986 -0.0069791013 -0.0098858721 -0.0026660407 -0.008385391 -2316.8986 0 731800 -2316.8986 -2316.8986 -1.2137951e-06 -9.425357e-07 -1.3761474e-06 -1.3227023e-06 -2316.8986 0 731819 -2316.8986 -2316.8986 -6.953019e-08 8.5230353e-07 -4.7455957e-07 -5.8633453e-07 -2316.8986 0 Loop time of 1.18506 on 1 procs for 784 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.86003487 -2316.89864277 -2316.89864277 Force two-norm initial, final = 12.4318 1.62917e-09 Force max component initial, final = 11.3438 9.20968e-10 Final line search alpha, max atom move = 1 9.20968e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87789 | 0.87789 | 0.87789 | 0.0 | 74.08 Neigh | 0.16596 | 0.16596 | 0.16596 | 0.0 | 14.00 Comm | 0.045228 | 0.045228 | 0.045228 | 0.0 | 3.82 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.05 Other | | 0.0952 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59739 ave 59739 max 59739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59739 Ave neighs/atom = 514.991 Neighbor list builds = 183 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731819 -2316.2987 -2316.2987 2972.1736 -1438.9071 2132.6128 8222.815 -2316.2987 0 731900 -2316.3218 -2316.3218 -79.041413 50.804991 -161.11362 -126.81561 -2316.3218 0 732000 -2316.3221 -2316.3221 -4.1186332 -3.9545288 2.351605 -10.752976 -2316.3221 0 732100 -2316.3221 -2316.3221 4.5246999 12.495056 -12.290529 13.369572 -2316.3221 0 732200 -2316.3221 -2316.3221 0.74505281 0.44354129 -0.12168688 1.913304 -2316.3221 0 732300 -2316.3221 -2316.3221 -0.14726807 -0.12461859 -0.12975635 -0.18742927 -2316.3221 0 732400 -2316.3221 -2316.3221 0.009767476 -0.014678777 0.025833958 0.018147248 -2316.3221 0 732463 -2316.3221 -2316.3221 -0.030540828 -0.0029433673 -0.050607641 -0.038071476 -2316.3221 0 Loop time of 1.01822 on 1 procs for 644 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.29873029 -2316.32213471 -2316.32213471 Force two-norm initial, final = 9.66547 6.93959e-05 Force max component initial, final = 8.88465 5.46901e-05 Final line search alpha, max atom move = 1 5.46901e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72196 | 0.72196 | 0.72196 | 0.0 | 70.90 Neigh | 0.17698 | 0.17698 | 0.17698 | 0.0 | 17.38 Comm | 0.040123 | 0.040123 | 0.040123 | 0.0 | 3.94 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.06 Other | | 0.07847 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 196 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732463 -2315.9242 -2315.9242 1854.1744 -1147.8684 1306.6766 5403.7149 -2315.9242 0 732500 -2315.934 -2315.934 -99.443386 121.81862 -98.254113 -321.89466 -2315.934 0 732600 -2315.9346 -2315.9346 -8.9795932 2.1662003 -4.2432981 -24.861682 -2315.9346 0 732700 -2315.9346 -2315.9346 -5.8529043 6.1689527 -22.507287 -1.2203788 -2315.9346 0 732800 -2315.9346 -2315.9346 -3.7142986 -4.2840357 -2.5514457 -4.3074145 -2315.9346 0 732900 -2315.9346 -2315.9346 1.1900143 2.7810284 -1.2316832 2.0206978 -2315.9346 0 733000 -2315.9346 -2315.9346 -0.015783806 0.12613035 -0.10545598 -0.068025793 -2315.9346 0 733100 -2315.9346 -2315.9346 -0.011679553 -0.015614868 -0.0015981056 -0.017825687 -2315.9346 0 733200 -2315.9346 -2315.9346 0.00018228599 0.0051133617 -0.01296749 0.0084009863 -2315.9346 0 733300 -2315.9346 -2315.9346 -3.6306272e-07 -6.4802137e-07 -2.4868231e-07 -1.9248449e-07 -2315.9346 0 733400 -2315.9346 -2315.9346 1.342237e-08 6.3504841e-08 4.557355e-08 -6.8811282e-08 -2315.9346 0 733410 -2315.9346 -2315.9346 1.0140241e-08 -1.3641339e-08 2.738235e-08 1.6679711e-08 -2315.9346 0 Loop time of 1.38442 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.92419277 -2315.93462275 -2315.93462275 Force two-norm initial, final = 6.37309 5.13672e-11 Force max component initial, final = 5.83978 2.95953e-11 Final line search alpha, max atom move = 1 2.95953e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0594 | 1.0594 | 1.0594 | 0.0 | 76.52 Neigh | 0.1552 | 0.1552 | 0.1552 | 0.0 | 11.21 Comm | 0.052494 | 0.052494 | 0.052494 | 0.0 | 3.79 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.06 Other | | 0.1163 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 172 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 : 733410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733410 -2315.7431 -2315.7431 945.99617 -470.2884 639.62497 2668.652 -2315.7431 0 733500 -2315.7456 -2315.7456 -89.575204 -118.65254 -82.035818 -68.037252 -2315.7456 0 733600 -2315.7456 -2315.7456 2.921053 1.2213704 4.555928 2.9858605 -2315.7456 0 733700 -2315.7456 -2315.7456 -0.18547239 1.5863402 -1.798422 -0.34433535 -2315.7456 0 733800 -2315.7456 -2315.7456 0.63712588 0.16572813 1.2297112 0.51593836 -2315.7456 0 733824 -2315.7456 -2315.7456 0.13286171 -0.015245239 0.099132186 0.31469819 -2315.7456 0 Loop time of 0.676742 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.74309095 -2315.74564376 -2315.74564376 Force two-norm initial, final = 3.12539 0.000520637 Force max component initial, final = 2.88436 0.000340134 Final line search alpha, max atom move = 1 0.000340134 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46364 | 0.46364 | 0.46364 | 0.0 | 68.51 Neigh | 0.13379 | 0.13379 | 0.13379 | 0.0 | 19.77 Comm | 0.027526 | 0.027526 | 0.027526 | 0.0 | 4.07 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.05 Other | | 0.05134 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733824 -2315.7565 -2315.7565 -43.953782 23.281149 -26.975239 -128.16726 -2315.7565 0 733900 -2315.7565 -2315.7565 -0.033757414 -0.30666897 -0.072545195 0.27794192 -2315.7565 0 734000 -2315.7565 -2315.7565 -0.0016072765 0.016824292 -0.018774733 -0.0028713888 -2315.7565 0 734100 -2315.7565 -2315.7565 0.011663391 0.011306804 0.018488671 0.0051946985 -2315.7565 0 734200 -2315.7565 -2315.7565 -9.7298715e-06 0.00032766084 -0.00037929704 2.2446588e-05 -2315.7565 0 734300 -2315.7565 -2315.7565 -4.9293874e-08 -1.1412715e-07 -1.3859535e-08 -1.9894933e-08 -2315.7565 0 734324 -2315.7565 -2315.7565 -1.4276927e-07 -1.6470403e-07 -1.7009707e-07 -9.3506722e-08 -2315.7565 0 Loop time of 0.656734 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.75646398 -2315.75646934 -2315.75646934 Force two-norm initial, final = 0.148524 2.98153e-10 Force max component initial, final = 0.138536 1.83858e-10 Final line search alpha, max atom move = 1 1.83858e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54683 | 0.54683 | 0.54683 | 0.0 | 83.26 Neigh | 0.024925 | 0.024925 | 0.024925 | 0.0 | 3.80 Comm | 0.023574 | 0.023574 | 0.023574 | 0.0 | 3.59 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.06 Other | | 0.06092 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 734324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734324 -2315.9652 -2315.9652 -994.17574 547.39838 -642.36069 -2887.5649 -2315.9652 0 734400 -2315.9682 -2315.9682 -60.832318 40.296277 -107.10418 -115.68905 -2315.9682 0 734500 -2315.9682 -2315.9682 -21.339433 -58.316513 -7.3717686 1.6699834 -2315.9682 0 734600 -2315.9682 -2315.9682 2.1954116 -3.9793965 6.6818643 3.883767 -2315.9682 0 734700 -2315.9682 -2315.9682 9.4018456 11.606252 11.140072 5.4592126 -2315.9682 0 734800 -2315.9682 -2315.9682 -0.014739822 -0.019072109 -0.037544675 0.012397317 -2315.9682 0 734819 -2315.9682 -2315.9682 0.28521775 -0.043235746 1.1912898 -0.29240082 -2315.9682 0 Loop time of 0.775569 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 = -2315.96521119 -2315.96820887 -2315.96820887 Force two-norm initial, final = 3.37229 0.00136039 Force max component initial, final = 3.12116 0.00128758 Final line search alpha, max atom move = 1 0.00128758 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5441 | 0.5441 | 0.5441 | 0.0 | 70.15 Neigh | 0.13936 | 0.13936 | 0.13936 | 0.0 | 17.97 Comm | 0.031086 | 0.031086 | 0.031086 | 0.0 | 4.01 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.06 Other | | 0.06049 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734819 -2316.3675 -2316.3675 -1883.1387 1090.1502 -1326.864 -5412.7025 -2316.3675 0 734900 -2316.3784 -2316.3784 -47.528303 13.632816 -29.317365 -126.90036 -2316.3784 0 735000 -2316.3785 -2316.3785 -2.7022404 -8.0688795 0.62856697 -0.66640854 -2316.3785 0 735100 -2316.3785 -2316.3785 20.058276 16.08088 23.057143 21.036803 -2316.3785 0 735200 -2316.3785 -2316.3785 4.844479 11.79381 -1.8605842 4.600211 -2316.3785 0 735300 -2316.3785 -2316.3785 0.0040812311 0.0036341186 -2.7230957 2.7317053 -2316.3785 0 735320 -2316.3785 -2316.3785 0.06103146 0.29116988 -0.092308368 -0.015767131 -2316.3785 0 Loop time of 0.80544 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 = -2316.36749038 -2316.3785298 -2316.3785298 Force two-norm initial, final = 6.37129 0.000370894 Force max component initial, final = 5.85017 0.000314652 Final line search alpha, max atom move = 1 0.000314652 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54999 | 0.54999 | 0.54999 | 0.0 | 68.28 Neigh | 0.16093 | 0.16093 | 0.16093 | 0.0 | 19.98 Comm | 0.032705 | 0.032705 | 0.032705 | 0.0 | 4.06 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.05 Other | | 0.06127 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 180 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735320 -2316.9536 -2316.9536 -2730.218 1509.1784 -1932.2757 -7767.5566 -2316.9536 0 735400 -2316.9765 -2316.9765 -651.76991 -437.11851 -47.732364 -1470.4588 -2316.9765 0 735500 -2316.9768 -2316.9768 -13.300799 7.2815183 -14.516629 -32.667285 -2316.9768 0 735600 -2316.9768 -2316.9768 2.6183945 5.7890903 -4.1250859 6.191179 -2316.9768 0 735700 -2316.9768 -2316.9768 0.28168529 0.54880418 0.96870696 -0.67245528 -2316.9768 0 735800 -2316.9768 -2316.9768 -0.21768589 -0.67781907 -1.1792288 1.2039902 -2316.9768 0 735900 -2316.9768 -2316.9768 0.21472432 0.27712665 0.45876578 -0.091719482 -2316.9768 0 736000 -2316.9768 -2316.9768 0.69417513 0.44925844 1.0711473 0.56211965 -2316.9768 0 736011 -2316.9768 -2316.9768 -0.67940244 -1.0138109 0.01358019 -1.0379766 -2316.9768 0 Loop time of 1.07398 on 1 procs for 691 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.95356908 -2316.97679683 -2316.97679683 Force two-norm initial, final = 9.14123 0.00174949 Force max component initial, final = 8.39424 0.00112175 Final line search alpha, max atom move = 1 0.00112175 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7585 | 0.7585 | 0.7585 | 0.0 | 70.62 Neigh | 0.18749 | 0.18749 | 0.18749 | 0.0 | 17.46 Comm | 0.042823 | 0.042823 | 0.042823 | 0.0 | 3.99 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.06 Other | | 0.08443 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 210 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736011 -2317.7043 -2317.7043 -3437.5257 1999.9397 -2545.8234 -9766.6934 -2317.7043 0 736100 -2317.7415 -2317.7415 176.96375 45.386506 18.307437 467.19732 -2317.7415 0 736200 -2317.7419 -2317.7419 4.0111489 82.562405 -45.745751 -24.783207 -2317.7419 0 736300 -2317.7419 -2317.7419 -2.0027971 -9.5901701 7.0396809 -3.4579022 -2317.7419 0 736400 -2317.7419 -2317.7419 -0.61955291 -1.0580277 -0.16250311 -0.63812788 -2317.7419 0 736500 -2317.7419 -2317.7419 -0.093580596 0.37461626 -0.31540351 -0.33995454 -2317.7419 0 736600 -2317.7419 -2317.7419 -0.08906565 -0.25506157 -0.46581175 0.45367636 -2317.7419 0 736700 -2317.7419 -2317.7419 -0.058800376 -0.096755797 0.15262121 -0.23226654 -2317.7419 0 736776 -2317.7419 -2317.7419 0.0091035876 0.013632792 0.041337463 -0.027659492 -2317.7419 0 Loop time of 1.18438 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.70433793 -2317.74186994 -2317.74186994 Force two-norm initial, final = 11.5463 6.04609e-05 Force max component initial, final = 10.5526 4.46551e-05 Final line search alpha, max atom move = 1 4.46551e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83765 | 0.83765 | 0.83765 | 0.0 | 70.72 Neigh | 0.20546 | 0.20546 | 0.20546 | 0.0 | 17.35 Comm | 0.047187 | 0.047187 | 0.047187 | 0.0 | 3.98 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.06 Other | | 0.0933 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 230 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736776 -2318.5845 -2318.5845 -4015.6989 2401.2274 -3175.8385 -11272.486 -2318.5845 0 736800 -2318.629 -2318.629 254.64132 512.80778 -351.90474 603.02092 -2318.629 0 736900 -2318.635 -2318.635 -76.927906 -8.8874597 -135.05914 -86.83712 -2318.635 0 737000 -2318.6351 -2318.6351 -2.3048937 -23.307351 19.102624 -2.7099542 -2318.6351 0 737100 -2318.6352 -2318.6352 -6.0260149 -6.2255472 -5.4904026 -6.3620947 -2318.6352 0 737200 -2318.6352 -2318.6352 0.8203397 1.3138492 1.5255923 -0.37842237 -2318.6352 0 737300 -2318.6352 -2318.6352 0.12944277 0.37661803 -0.064871374 0.076581669 -2318.6352 0 737400 -2318.6352 -2318.6352 -0.016363865 0.13320223 -0.085613007 -0.096680823 -2318.6352 0 737500 -2318.6352 -2318.6352 -0.0010385199 -0.0010051511 -0.00098108422 -0.0011293245 -2318.6352 0 737600 -2318.6352 -2318.6352 5.3332011e-07 1.3177243e-05 -1.5669403e-05 4.0921207e-06 -2318.6352 0 737700 -2318.6352 -2318.6352 -1.2768382e-07 2.9755567e-07 -6.9098019e-07 1.0373067e-08 -2318.6352 0 737702 -2318.6352 -2318.6352 -2.1069235e-07 -2.4083236e-07 -1.3131263e-07 -2.5993206e-07 -2318.6352 0 Loop time of 1.40396 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 = -2318.58447175 -2318.63515677 -2318.63515677 Force two-norm initial, final = 13.4072 4.47557e-10 Force max component initial, final = 12.1767 2.80794e-10 Final line search alpha, max atom move = 1 2.80794e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0148 | 1.0148 | 1.0148 | 0.0 | 72.28 Neigh | 0.22041 | 0.22041 | 0.22041 | 0.0 | 15.70 Comm | 0.055031 | 0.055031 | 0.055031 | 0.0 | 3.92 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.05 Other | | 0.1128 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 246 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737702 -2319.5271 -2319.5271 -4132.4602 3001.7297 -3675.8871 -11723.223 -2319.5271 0 737800 -2319.5822 -2319.5822 132.66514 365.97275 631.27753 -599.25485 -2319.5822 0 737900 -2319.5833 -2319.5833 -9.5182083 4.1992988 -7.537938 -25.215986 -2319.5833 0 738000 -2319.5833 -2319.5833 50.946388 32.285708 51.496619 69.056836 -2319.5833 0 738100 -2319.5833 -2319.5833 -2.0115069 2.193937 -4.1409534 -4.0875043 -2319.5833 0 738200 -2319.5833 -2319.5833 -0.14385795 -0.047242422 -0.12246539 -0.26186605 -2319.5833 0 738300 -2319.5833 -2319.5833 0.11692861 0.12790915 0.099482174 0.12339451 -2319.5833 0 738400 -2319.5833 -2319.5833 -0.015650018 -0.066822841 -0.029196975 0.049069761 -2319.5833 0 738500 -2319.5833 -2319.5833 4.0473939e-06 3.1589147e-06 2.7796563e-06 6.2036108e-06 -2319.5833 0 738569 -2319.5833 -2319.5833 -1.8997767e-07 -2.9470301e-07 1.6738698e-06 -1.9490998e-06 -2319.5833 0 Loop time of 1.32219 on 1 procs for 867 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.52706162 -2319.58334784 -2319.58334784 Force two-norm initial, final = 14.1765 2.81901e-09 Force max component initial, final = 12.66 2.10497e-09 Final line search alpha, max atom move = 1 2.10497e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95511 | 0.95511 | 0.95511 | 0.0 | 72.24 Neigh | 0.20305 | 0.20305 | 0.20305 | 0.0 | 15.36 Comm | 0.053646 | 0.053646 | 0.053646 | 0.0 | 4.06 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.05 Other | | 0.1095 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 226 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738569 -2320.4138 -2320.4138 -3871.6773 3467.0064 -4096.205 -10985.833 -2320.4138 0 738600 -2320.4585 -2320.4585 2439.0901 3131.6095 2331.6702 1853.9907 -2320.4585 0 738700 -2320.4628 -2320.4628 -4.6245668 -115.54641 125.07483 -23.402124 -2320.4628 0 738800 -2320.4629 -2320.4629 14.273931 -2.0676748 28.030331 16.859137 -2320.4629 0 738900 -2320.4629 -2320.4629 -1.2046396 -0.63563195 -2.1159783 -0.86230863 -2320.4629 0 739000 -2320.4629 -2320.4629 0.0052248211 0.25550275 0.050825318 -0.29065361 -2320.4629 0 739100 -2320.4629 -2320.4629 -0.40887686 -0.24631719 -0.55629185 -0.42402154 -2320.4629 0 739200 -2320.4629 -2320.4629 -0.21983466 -0.13589445 -0.30505782 -0.21855172 -2320.4629 0 Loop time of 1.01184 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.41379752 -2320.4629142 -2320.4629142 Force two-norm initial, final = 13.666 0.000551466 Force max component initial, final = 11.8604 0.0003293 Final line search alpha, max atom move = 1 0.0003293 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69498 | 0.69498 | 0.69498 | 0.0 | 68.68 Neigh | 0.19418 | 0.19418 | 0.19418 | 0.0 | 19.19 Comm | 0.042145 | 0.042145 | 0.042145 | 0.0 | 4.17 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.05 Other | | 0.07985 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 216 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739200 -2321.07 -2321.07 -2735.3729 3947.5697 -4278.5932 -7875.0952 -2321.07 0 739300 -2321.0961 -2321.0961 110.06573 461.07387 -249.48873 118.61206 -2321.0961 0 739400 -2321.0963 -2321.0963 -11.126869 1.9429609 -16.517112 -18.806455 -2321.0963 0 739500 -2321.0963 -2321.0963 3.2356177 2.6512177 3.3628177 3.6928177 -2321.0963 0 739600 -2321.0963 -2321.0963 -0.44345403 -1.6417338 1.2079399 -0.89656824 -2321.0963 0 739700 -2321.0963 -2321.0963 0.5359633 0.51597218 -0.16803444 1.2599521 -2321.0963 0 739759 -2321.0963 -2321.0963 -0.19475731 -0.077971309 -0.45516704 -0.051133582 -2321.0963 0 Loop time of 0.891243 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 = -2321.06999677 -2321.09630337 -2321.09630337 Force two-norm initial, final = 10.8839 0.000546226 Force max component initial, final = 8.49983 0.00049127 Final line search alpha, max atom move = 1 0.00049127 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60874 | 0.60874 | 0.60874 | 0.0 | 68.30 Neigh | 0.17379 | 0.17379 | 0.17379 | 0.0 | 19.50 Comm | 0.037554 | 0.037554 | 0.037554 | 0.0 | 4.21 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.05 Other | | 0.07061 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 195 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739759 -2321.2754 -2321.2754 -693.52135 4286.928 -4116.7739 -2250.7182 -2321.2754 0 739800 -2321.2785 -2321.2785 -97.125751 -85.962024 26.430064 -231.84529 -2321.2785 0 739900 -2321.2786 -2321.2786 26.93617 54.207355 45.941321 -19.340165 -2321.2786 0 740000 -2321.2786 -2321.2786 0.54785281 3.8440894 -1.8255179 -0.37501308 -2321.2786 0 740100 -2321.2786 -2321.2786 -1.3605836 -3.0139388 -0.015291677 -1.0525204 -2321.2786 0 740200 -2321.2786 -2321.2786 0.47749746 0.76638297 -0.044939922 0.71104934 -2321.2786 0 740238 -2321.2786 -2321.2786 -0.054526068 -0.043290188 -0.095852503 -0.024435512 -2321.2786 0 Loop time of 0.736334 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.27542722 -2321.27861355 -2321.27861355 Force two-norm initial, final = 6.90474 0.000233035 Force max component initial, final = 4.6262 0.000103453 Final line search alpha, max atom move = 1 0.000103453 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52163 | 0.52163 | 0.52163 | 0.0 | 70.84 Neigh | 0.12469 | 0.12469 | 0.12469 | 0.0 | 16.93 Comm | 0.030017 | 0.030017 | 0.030017 | 0.0 | 4.08 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.05 Other | | 0.05951 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740238 -2320.849 -2320.849 1997.5159 4268.9635 -3575.3636 5298.9476 -2320.849 0 740300 -2320.8599 -2320.8599 -54.500335 193.69862 -165.83473 -191.36489 -2320.8599 0 740400 -2320.8602 -2320.8602 23.051701 54.651022 -38.498463 53.002545 -2320.8602 0 740500 -2320.8603 -2320.8603 -0.19736105 -0.21592137 -0.78330528 0.40714349 -2320.8603 0 740600 -2320.8603 -2320.8603 -0.53150251 -0.38786547 -0.96096338 -0.24567869 -2320.8603 0 740700 -2320.8603 -2320.8603 -0.85026764 -0.69639202 -1.3595012 -0.4949097 -2320.8603 0 740800 -2320.8603 -2320.8603 -0.80684344 -0.70713359 -1.8318921 0.11849539 -2320.8603 0 740900 -2320.8603 -2320.8603 0.14144344 0.42588438 0.071948635 -0.073502692 -2320.8603 0 741000 -2320.8603 -2320.8603 -0.039538232 -0.024350881 0.073154659 -0.16741847 -2320.8603 0 741024 -2320.8603 -2320.8603 0.034880583 -0.021601757 0.062878045 0.063365463 -2320.8603 0 Loop time of 1.17762 on 1 procs for 786 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.84895504 -2320.86025902 -2320.86025902 Force two-norm initial, final = 8.47893 0.000157399 Force max component initial, final = 5.71806 6.83755e-05 Final line search alpha, max atom move = 1 6.83755e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85654 | 0.85654 | 0.85654 | 0.0 | 72.73 Neigh | 0.1752 | 0.1752 | 0.1752 | 0.0 | 14.88 Comm | 0.047195 | 0.047195 | 0.047195 | 0.0 | 4.01 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.06 Other | | 0.09783 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 196 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741024 -2319.7679 -2319.7679 4991.2156 3818.2945 -2697.2717 13852.624 -2319.7679 0 741100 -2319.8357 -2319.8357 113.57558 122.40486 -232.27387 450.59575 -2319.8357 0 741200 -2319.8372 -2319.8372 -9.4621596 -0.86863628 -22.949769 -4.5680732 -2319.8372 0 741300 -2319.8372 -2319.8372 37.764305 58.889393 19.368686 35.034836 -2319.8372 0 741400 -2319.8372 -2319.8372 -3.4120007 -2.5415816 -10.784205 3.0897847 -2319.8372 0 741500 -2319.8372 -2319.8372 0.036609804 -0.089869355 0.33947705 -0.13977828 -2319.8372 0 741600 -2319.8372 -2319.8372 -0.021103292 -0.049781734 0.053990427 -0.067518569 -2319.8372 0 741700 -2319.8372 -2319.8372 -0.10514362 -0.12846043 -0.00057017473 -0.18640024 -2319.8372 0 741800 -2319.8372 -2319.8372 0.00041917493 0.00057131551 0.00053000434 0.00015620495 -2319.8372 0 741900 -2319.8372 -2319.8372 4.2331558e-06 3.9786995e-06 3.2156883e-06 5.5050795e-06 -2319.8372 0 741916 -2319.8372 -2319.8372 1.4824488e-07 -2.5281263e-07 -2.6747231e-08 7.2429452e-07 -2319.8372 0 Loop time of 1.32239 on 1 procs for 892 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.7678947 -2319.83724603 -2319.83724603 Force two-norm initial, final = 16.4296 1.2181e-09 Force max component initial, final = 14.95 7.81615e-10 Final line search alpha, max atom move = 1 7.81615e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97053 | 0.97053 | 0.97053 | 0.0 | 73.39 Neigh | 0.18772 | 0.18772 | 0.18772 | 0.0 | 14.20 Comm | 0.052579 | 0.052579 | 0.052579 | 0.0 | 3.98 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.05 Other | | 0.1107 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 210 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741916 -2318.2084 -2318.2084 7511.0072 3031.6313 -1709.5946 21210.985 -2318.2084 0 742000 -2318.3591 -2318.3591 140.78314 512.60799 -251.12819 160.86961 -2318.3591 0 742100 -2318.3605 -2318.3605 -24.960264 -22.61135 -81.115861 28.846418 -2318.3605 0 742200 -2318.3606 -2318.3606 -8.7922782 -7.4680379 -15.605212 -3.303585 -2318.3606 0 742300 -2318.3606 -2318.3606 -4.3148987 8.0466843 -24.295629 3.3042487 -2318.3606 0 742400 -2318.3606 -2318.3606 -0.62004515 -1.3540125 0.95149071 -1.4576136 -2318.3606 0 742500 -2318.3606 -2318.3606 -0.72375138 -0.16986998 0.6113991 -2.6127833 -2318.3606 0 742600 -2318.3606 -2318.3606 -0.4422091 -1.1557224 -0.29218128 0.12127634 -2318.3606 0 742700 -2318.3606 -2318.3606 -0.017400096 -0.045884866 0.029360036 -0.035675458 -2318.3606 0 742800 -2318.3606 -2318.3606 -0.0036843453 -0.0016117743 -0.006949736 -0.0024915256 -2318.3606 0 742894 -2318.3606 -2318.3606 0.00019956051 0.0001982911 0.00020179595 0.00019859448 -2318.3606 0 Loop time of 1.47411 on 1 procs for 978 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.20839539 -2318.36057347 -2318.36057347 Force two-norm initial, final = 24.2165 3.87395e-07 Force max component initial, final = 22.898 2.17952e-07 Final line search alpha, max atom move = 1 2.17952e-07 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0622 | 1.0622 | 1.0622 | 0.0 | 72.06 Neigh | 0.23016 | 0.23016 | 0.23016 | 0.0 | 15.61 Comm | 0.059464 | 0.059464 | 0.059464 | 0.0 | 4.03 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.06 Other | | 0.1213 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 258 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742894 -2316.4352 -2316.4352 8853.9246 1809.9563 -925.18547 25677.003 -2316.4352 0 742900 -2316.5797 -2316.5797 -895.9961 437.84254 -445.45828 -2680.3726 -2316.5797 0 743000 -2316.6476 -2316.6476 68.920076 235.23597 160.78386 -189.2596 -2316.6476 0 743100 -2316.6486 -2316.6486 6.3115474 3.6490377 -20.453606 35.73921 -2316.6486 0 743200 -2316.6486 -2316.6486 52.990434 59.394812 33.910998 65.665491 -2316.6486 0 743300 -2316.6486 -2316.6486 -3.637073 -3.295182 -6.1272379 -1.4887991 -2316.6486 0 743400 -2316.6486 -2316.6486 -0.77701253 -2.4702705 -0.39822927 0.53746222 -2316.6486 0 743500 -2316.6486 -2316.6486 -0.09187992 -0.073680629 -0.084301675 -0.11765746 -2316.6486 0 743567 -2316.6486 -2316.6486 -0.080177694 -0.35612054 0.018715564 0.096871889 -2316.6486 0 Loop time of 1.12335 on 1 procs for 673 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.43518862 -2316.64863411 -2316.64863411 Force two-norm initial, final = 29.0312 0.000525388 Force max component initial, final = 27.7315 0.00038486 Final line search alpha, max atom move = 1 0.00038486 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73208 | 0.73208 | 0.73208 | 0.0 | 65.17 Neigh | 0.25844 | 0.25844 | 0.25844 | 0.0 | 23.01 Comm | 0.048148 | 0.048148 | 0.048148 | 0.0 | 4.29 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.05 Other | | 0.08398 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 288 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743567 -2314.6563 -2314.6563 9199.7675 637.84716 -377.93322 27339.389 -2314.6563 0 743600 -2314.8737 -2314.8737 -212.3889 492.12119 -348.88656 -780.40134 -2314.8737 0 743700 -2314.8897 -2314.8897 32.320358 95.941869 99.334468 -98.315262 -2314.8897 0 743800 -2314.8907 -2314.8907 8.0628472 25.701598 -19.78194 18.268884 -2314.8907 0 743900 -2314.8907 -2314.8907 -38.606679 -50.315441 -16.267245 -49.237352 -2314.8907 0 744000 -2314.8907 -2314.8907 9.2717584 11.661162 7.7666746 8.3874389 -2314.8907 0 744100 -2314.8907 -2314.8907 -0.16204381 -0.49570744 -0.0016535434 0.011229546 -2314.8907 0 744200 -2314.8907 -2314.8907 0.13259909 0.37829146 0.054235405 -0.034729603 -2314.8907 0 744300 -2314.8907 -2314.8907 0.0076413317 -0.0034501996 -0.018992299 0.045366494 -2314.8907 0 744400 -2314.8907 -2314.8907 -0.14088904 -0.13441882 -0.38665973 0.098411432 -2314.8907 0 744485 -2314.8907 -2314.8907 0.019268006 0.034453518 0.025641649 -0.0022911502 -2314.8907 0 Loop time of 1.47688 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.65630171 -2314.89072407 -2314.89072407 Force two-norm initial, final = 30.8108 7.66987e-05 Force max component initial, final = 29.5426 3.72559e-05 Final line search alpha, max atom move = 1 3.72559e-05 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99702 | 0.99702 | 0.99702 | 0.0 | 67.51 Neigh | 0.30028 | 0.30028 | 0.30028 | 0.0 | 20.33 Comm | 0.062525 | 0.062525 | 0.062525 | 0.0 | 4.23 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.06 Other | | 0.1161 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 335 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744485 -2312.9972 -2312.9972 8800.9589 -218.42092 -107.53471 26728.832 -2312.9972 0 744500 -2313.1867 -2313.1867 -3014.6998 965.43456 -7240.2985 -2769.2356 -2313.1867 0 744600 -2313.2155 -2313.2155 -169.54773 -405.67101 -511.53873 408.56655 -2313.2155 0 744700 -2313.2177 -2313.2177 -9.2413444 -7.7283937 -3.7528712 -16.242768 -2313.2177 0 744800 -2313.2178 -2313.2178 -0.48452022 -22.270453 9.5252785 11.291614 -2313.2178 0 744900 -2313.2178 -2313.2178 -0.57912363 0.032833861 -1.2205611 -0.54964365 -2313.2178 0 745000 -2313.2178 -2313.2178 -0.16452021 -0.11800423 -0.16813367 -0.20742274 -2313.2178 0 745100 -2313.2178 -2313.2178 -0.01412655 -0.012057485 0.0066496055 -0.036971772 -2313.2178 0 745197 -2313.2178 -2313.2178 -3.683788e-05 -4.5004247e-05 -2.8801521e-05 -3.6707872e-05 -2313.2178 0 Loop time of 1.1431 on 1 procs for 712 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.99721789 -2313.21779059 -2313.21779059 Force two-norm initial, final = 30.0982 3.8735e-07 Force max component initial, final = 28.8995 9.32235e-08 Final line search alpha, max atom move = 1 9.32235e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77281 | 0.77281 | 0.77281 | 0.0 | 67.61 Neigh | 0.2314 | 0.2314 | 0.2314 | 0.0 | 20.24 Comm | 0.048339 | 0.048339 | 0.048339 | 0.0 | 4.23 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.05 Other | | 0.08983 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 258 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745197 -2311.5107 -2311.5107 8097.5961 -690.68947 108.50366 24874.974 -2311.5107 0 745200 -2311.5379 -2311.5379 9527.7488 3646.4663 2177.448 22759.332 -2311.5379 0 745300 -2311.6988 -2311.6988 -142.34409 181.77411 -132.38669 -476.41969 -2311.6988 0 745400 -2311.6994 -2311.6994 -23.810493 2.3861131 -59.708341 -14.10925 -2311.6994 0 745500 -2311.6994 -2311.6994 -2.2267644 -1.4631533 -3.4726162 -1.7445236 -2311.6994 0 745600 -2311.6994 -2311.6994 1.506521 1.8758796 2.2980698 0.34561347 -2311.6994 0 745700 -2311.6994 -2311.6994 -0.91617643 0.20818872 -1.095833 -1.860885 -2311.6994 0 745800 -2311.6994 -2311.6994 -0.59157672 -0.81247002 -0.48283471 -0.47942542 -2311.6994 0 745900 -2311.6994 -2311.6994 0.0064422574 0.047677578 0.011319324 -0.03967013 -2311.6994 0 746000 -2311.6994 -2311.6994 0.0010521775 -0.022911613 0.020848526 0.0052196196 -2311.6994 0 746100 -2311.6994 -2311.6994 1.7081398e-05 5.2727555e-05 0.00015653088 -0.00015801424 -2311.6994 0 746161 -2311.6994 -2311.6994 -6.3831821e-06 -0.00010694104 0.00011272009 -2.4928601e-05 -2311.6994 0 Loop time of 1.42637 on 1 procs for 964 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.51071588 -2311.69943431 -2311.69943431 Force two-norm initial, final = 27.9969 2.11231e-07 Force max component initial, final = 26.9106 1.22004e-07 Final line search alpha, max atom move = 1 1.22004e-07 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0573 | 1.0573 | 1.0573 | 0.0 | 74.13 Neigh | 0.19008 | 0.19008 | 0.19008 | 0.0 | 13.33 Comm | 0.056886 | 0.056886 | 0.056886 | 0.0 | 3.99 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.06 Other | | 0.1211 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 211 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746161 -2311.4014 -2311.4014 1476.1655 360.08945 -430.61846 4499.0255 -2311.4014 0 746200 -2311.4079 -2311.4079 8.8805764 427.45508 -380.02491 -20.788445 -2311.4079 0 746300 -2311.4082 -2311.4082 -21.703705 14.188642 -22.03893 -57.260826 -2311.4082 0 746400 -2311.4082 -2311.4082 -8.5094102 -12.314371 4.2564836 -17.470343 -2311.4082 0 746500 -2311.4082 -2311.4082 -0.16074022 -1.4805583 -0.72068062 1.7190183 -2311.4082 0 746546 -2311.4082 -2311.4082 -0.66939926 -0.1928207 -1.2606507 -0.55472642 -2311.4082 0 Loop time of 0.623271 on 1 procs for 385 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.40137506 -2311.40822909 -2311.40822909 Force two-norm initial, final = 5.09434 0.00154607 Force max component initial, final = 4.86988 0.00136473 Final line search alpha, max atom move = 1 0.00136473 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4216 | 0.4216 | 0.4216 | 0.0 | 67.64 Neigh | 0.12772 | 0.12772 | 0.12772 | 0.0 | 20.49 Comm | 0.025816 | 0.025816 | 0.025816 | 0.0 | 4.14 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.05 Other | | 0.04774 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 Neighbor list builds = 143 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746546 -2309.9267 -2309.9267 7226.2602 -823.32569 99.684921 22402.421 -2309.9267 0 746600 -2310.0752 -2310.0752 -33.306296 -127.59891 -118.70395 146.38397 -2310.0752 0 746700 -2310.0784 -2310.0784 126.0469 -18.668131 252.25528 144.55356 -2310.0784 0 746800 -2310.0786 -2310.0786 -2.2725179 -11.062748 24.109461 -19.864267 -2310.0786 0 746900 -2310.0786 -2310.0786 -9.1406632 -2.6669028 -26.319296 1.5642087 -2310.0786 0 747000 -2310.0786 -2310.0786 0.57060439 0.45555628 1.9426921 -0.68643517 -2310.0786 0 747100 -2310.0786 -2310.0786 0.40427492 0.13052798 0.49071073 0.59158605 -2310.0786 0 747200 -2310.0786 -2310.0786 0.2306245 0.59007765 -0.34937602 0.45117188 -2310.0786 0 747300 -2310.0786 -2310.0786 -0.102741 0.037993028 -0.44415236 0.097936326 -2310.0786 0 747400 -2310.0786 -2310.0786 -0.079452664 0.020325915 -0.13730315 -0.12138076 -2310.0786 0 747460 -2310.0786 -2310.0786 -0.0037756155 -0.0056969545 -0.0050693217 -0.00056057013 -2310.0786 0 Loop time of 1.38686 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 = -2309.92671129 -2310.0786153 -2310.0786153 Force two-norm initial, final = 25.1987 1.52203e-05 Force max component initial, final = 24.2518 6.17081e-06 Final line search alpha, max atom move = 1 6.17081e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99827 | 0.99827 | 0.99827 | 0.0 | 71.98 Neigh | 0.21963 | 0.21963 | 0.21963 | 0.0 | 15.84 Comm | 0.055434 | 0.055434 | 0.055434 | 0.0 | 4.00 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.05 Other | | 0.1126 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 Neighbor list builds = 246 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747460 -2308.8371 -2308.8371 6057.1096 -1112.4766 119.49979 19164.306 -2308.8371 0 747500 -2308.9418 -2308.9418 211.15447 448.73517 1044.3777 -859.64943 -2308.9418 0 747600 -2308.9495 -2308.9495 -76.647523 -23.732789 89.291204 -295.50098 -2308.9495 0 747700 -2308.9495 -2308.9495 16.947706 24.609001 4.5670531 21.667064 -2308.9495 0 747800 -2308.9495 -2308.9495 15.966807 2.5920971 26.52398 18.784344 -2308.9495 0 747900 -2308.9495 -2308.9495 4.5300225 7.3640731 6.7766734 -0.55067893 -2308.9495 0 748000 -2308.9495 -2308.9495 -0.56174499 -0.63259087 -1.090294 0.037649877 -2308.9495 0 748100 -2308.9495 -2308.9495 0.44869856 0.21471641 0.3749199 0.75645936 -2308.9495 0 748186 -2308.9495 -2308.9495 -0.023784413 -0.038149019 -0.076323854 0.043119633 -2308.9495 0 Loop time of 1.20564 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.83710644 -2308.94954077 -2308.94954077 Force two-norm initial, final = 21.5739 0.000176942 Force max component initial, final = 20.757 8.26997e-05 Final line search alpha, max atom move = 1 8.26997e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79621 | 0.79621 | 0.79621 | 0.0 | 66.04 Neigh | 0.26927 | 0.26927 | 0.26927 | 0.0 | 22.33 Comm | 0.050205 | 0.050205 | 0.050205 | 0.0 | 4.16 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.06 Other | | 0.08915 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 300 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748186 -2307.937 -2307.937 5010.1094 -1146.695 203.82762 15973.195 -2307.937 0 748200 -2308.0007 -2308.0007 -1727.3072 -900.50945 -3750.7617 -530.65051 -2308.0007 0 748300 -2308.0157 -2308.0157 41.104436 -40.710715 -41.646631 205.67065 -2308.0157 0 748400 -2308.0158 -2308.0158 21.707022 12.246841 27.117905 25.75632 -2308.0158 0 748500 -2308.0159 -2308.0159 1.010145 -0.40789307 9.1345888 -5.6962609 -2308.0159 0 748600 -2308.0159 -2308.0159 -3.3206264 -5.9967208 -0.7548254 -3.210333 -2308.0159 0 748700 -2308.0159 -2308.0159 -0.77599754 -1.5351556 -1.62251 0.82967295 -2308.0159 0 748800 -2308.0159 -2308.0159 -0.14660387 -0.28694339 0.10058299 -0.2534512 -2308.0159 0 748821 -2308.0159 -2308.0159 0.26497001 0.077099997 -0.012276197 0.73008622 -2308.0159 0 Loop time of 1.03529 on 1 procs for 635 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.93698135 -2308.01586745 -2308.01586745 Force two-norm initial, final = 17.9915 0.000806841 Force max component initial, final = 17.3084 0.000791113 Final line search alpha, max atom move = 1 0.000791113 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69843 | 0.69843 | 0.69843 | 0.0 | 67.46 Neigh | 0.21595 | 0.21595 | 0.21595 | 0.0 | 20.86 Comm | 0.042398 | 0.042398 | 0.042398 | 0.0 | 4.10 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.05 Other | | 0.07782 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 241 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748821 -2307.2175 -2307.2175 4005.1408 -989.75047 163.82503 12841.348 -2307.2175 0 748900 -2307.2684 -2307.2684 181.18153 301.58713 63.061394 178.89607 -2307.2684 0 749000 -2307.269 -2307.269 -11.478114 -24.196339 -33.260475 23.022473 -2307.269 0 749100 -2307.269 -2307.269 -1.3399961 9.1288284 -20.503852 7.355035 -2307.269 0 749200 -2307.269 -2307.269 -0.11652947 -0.063006633 -0.20760849 -0.078973298 -2307.269 0 749300 -2307.269 -2307.269 -0.049010159 0.0079375116 -0.13745294 -0.017515053 -2307.269 0 749400 -2307.269 -2307.269 -0.0013317873 0.0028261507 -0.0045293856 -0.002292127 -2307.269 0 749497 -2307.269 -2307.269 0.0014458485 0.00061195534 0.0012289387 0.0024966515 -2307.269 0 Loop time of 1.01063 on 1 procs for 676 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.21749959 -2307.26904297 -2307.26904297 Force two-norm initial, final = 14.4642 3.18904e-06 Force max component initial, final = 13.92 2.70639e-06 Final line search alpha, max atom move = 1 2.70639e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74105 | 0.74105 | 0.74105 | 0.0 | 73.33 Neigh | 0.14706 | 0.14706 | 0.14706 | 0.0 | 14.55 Comm | 0.039339 | 0.039339 | 0.039339 | 0.0 | 3.89 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.06 Other | | 0.08248 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 164 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749497 -2306.6704 -2306.6704 2978.6238 -955.42663 166.65739 9724.6406 -2306.6704 0 749500 -2306.6743 -2306.6743 3261.8392 1116.6302 416.01387 8252.8737 -2306.6743 0 749600 -2306.7003 -2306.7003 -131.75169 -271.35977 33.569551 -157.46484 -2306.7003 0 749700 -2306.7005 -2306.7005 24.680877 81.765336 7.1115021 -14.834207 -2306.7005 0 749800 -2306.7005 -2306.7005 5.8634504 7.8774156 -0.9381945 10.65113 -2306.7005 0 749857 -2306.7005 -2306.7005 0.12033299 0.45327938 0.016546902 -0.10882732 -2306.7005 0 Loop time of 0.653919 on 1 procs for 360 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.6704038 -2306.70054955 -2306.70054955 Force two-norm initial, final = 10.9743 0.000978744 Force max component initial, final = 10.5448 0.000491641 Final line search alpha, max atom move = 1 0.000491641 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39476 | 0.39476 | 0.39476 | 0.0 | 60.37 Neigh | 0.18603 | 0.18603 | 0.18603 | 0.0 | 28.45 Comm | 0.028299 | 0.028299 | 0.028299 | 0.0 | 4.33 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.04 Other | | 0.04445 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 208 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749857 -2306.288 -2306.288 2053.4612 -643.43406 11.278573 6792.5392 -2306.288 0 749900 -2306.302 -2306.302 622.32991 712.42668 554.42884 600.13422 -2306.302 0 750000 -2306.3029 -2306.3029 -10.162046 -15.20912 -39.974832 24.697813 -2306.3029 0 750100 -2306.3029 -2306.3029 0.36506438 0.44501897 0.61903377 0.031140391 -2306.3029 0 750200 -2306.3029 -2306.3029 0.59878203 0.11017049 0.3646908 1.3214848 -2306.3029 0 750300 -2306.3029 -2306.3029 0.079516024 -0.19130612 0.50292214 -0.073067952 -2306.3029 0 750400 -2306.3029 -2306.3029 0.060334347 -0.006135878 0.11008141 0.077057504 -2306.3029 0 750500 -2306.3029 -2306.3029 0.018969174 -0.0025028248 0.014592698 0.044817649 -2306.3029 0 750600 -2306.3029 -2306.3029 -6.8494562e-06 -7.0787015e-06 -1.9032062e-05 5.5623947e-06 -2306.3029 0 750671 -2306.3029 -2306.3029 7.2628762e-08 3.6267854e-08 -1.7397664e-07 3.5559508e-07 -2306.3029 0 Loop time of 1.1902 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.28801538 -2306.30291617 -2306.30291617 Force two-norm initial, final = 7.65999 4.37525e-10 Force max component initial, final = 7.36721 3.8568e-10 Final line search alpha, max atom move = 1 3.8568e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89108 | 0.89108 | 0.89108 | 0.0 | 74.87 Neigh | 0.1519 | 0.1519 | 0.1519 | 0.0 | 12.76 Comm | 0.046457 | 0.046457 | 0.046457 | 0.0 | 3.90 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.06 Other | | 0.09989 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 168 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750671 -2306.0641 -2306.0641 1206.7059 -358.73943 52.967468 3925.8898 -2306.0641 0 750700 -2306.0688 -2306.0688 -8.4839783 190.16397 -359.79237 144.17646 -2306.0688 0 750800 -2306.0693 -2306.0693 -0.41804515 -1.0261533 -22.440245 22.212263 -2306.0693 0 750900 -2306.0693 -2306.0693 0.60685783 1.3463926 -0.90797722 1.3821581 -2306.0693 0 751000 -2306.0693 -2306.0693 1.0523789 -4.5572257 0.54600132 7.1683612 -2306.0693 0 751100 -2306.0693 -2306.0693 0.38374118 -0.32824982 0.76584891 0.71362444 -2306.0693 0 751200 -2306.0693 -2306.0693 0.38070859 0.4824488 0.18011199 0.47956498 -2306.0693 0 751300 -2306.0693 -2306.0693 -0.017199436 -0.022918661 0.05769001 -0.086369657 -2306.0693 0 751400 -2306.0693 -2306.0693 0.032520386 0.042304974 0.030538948 0.024717235 -2306.0693 0 751484 -2306.0693 -2306.0693 0.0015477587 0.0015083732 0.0018781446 0.0012567582 -2306.0693 0 Loop time of 1.17966 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 = -2306.06414967 -2306.06928854 -2306.06928854 Force two-norm initial, final = 4.4282 4.08644e-06 Force max component initial, final = 4.25876 2.03758e-06 Final line search alpha, max atom move = 1 2.03758e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89008 | 0.89008 | 0.89008 | 0.0 | 75.45 Neigh | 0.14363 | 0.14363 | 0.14363 | 0.0 | 12.18 Comm | 0.045651 | 0.045651 | 0.045651 | 0.0 | 3.87 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.05 Other | | 0.0995 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751484 -2305.9968 -2305.9968 426.61683 13.505834 69.908262 1196.4364 -2305.9968 0 751500 -2305.9972 -2305.9972 39.502308 127.1622 134.78636 -143.44163 -2305.9972 0 751600 -2305.9973 -2305.9973 1.8174951 0.1874169 0.56482806 4.7002402 -2305.9973 0 751700 -2305.9973 -2305.9973 0.89011471 -1.4373735 -3.9425273 8.0502449 -2305.9973 0 751746 -2305.9973 -2305.9973 -0.019667949 0.12139831 0.06867899 -0.24908115 -2305.9973 0 Loop time of 0.430879 on 1 procs for 262 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.99678413 -2305.99728303 -2305.99728303 Force two-norm initial, final = 1.34795 0.000563339 Force max component initial, final = 1.29801 0.00027023 Final line search alpha, max atom move = 1 0.00027023 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29221 | 0.29221 | 0.29221 | 0.0 | 67.82 Neigh | 0.088564 | 0.088564 | 0.088564 | 0.0 | 20.55 Comm | 0.0176 | 0.0176 | 0.0176 | 0.0 | 4.08 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.05 Other | | 0.03224 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59490 ave 59490 max 59490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59490 Ave neighs/atom = 512.845 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751746 -2306.0853 -2306.0853 -432.17487 138.8651 -50.302564 -1385.0871 -2306.0853 0 751800 -2306.0859 -2306.0859 9.0260998 36.337291 12.497285 -21.756277 -2306.0859 0 751900 -2306.086 -2306.086 -15.484873 -25.163195 -27.334488 6.0430641 -2306.086 0 752000 -2306.086 -2306.086 0.40905321 -0.99630434 -0.086246957 2.3097109 -2306.086 0 752100 -2306.086 -2306.086 -0.69857344 -2.123461 -0.078538332 0.10627905 -2306.086 0 752200 -2306.086 -2306.086 0.083129721 -0.27349722 0.26186518 0.2610212 -2306.086 0 752300 -2306.086 -2306.086 -0.034065947 -0.037851375 0.012621836 -0.076968303 -2306.086 0 752400 -2306.086 -2306.086 0.00023668794 0.00029747787 0.00018380799 0.00022877796 -2306.086 0 752500 -2306.086 -2306.086 7.7457187e-07 -9.3439941e-06 -1.7506746e-05 2.9174456e-05 -2306.086 0 752571 -2306.086 -2306.086 1.4697604e-07 1.7438407e-07 1.4864808e-07 1.1789598e-07 -2306.086 0 Loop time of 1.16291 on 1 procs for 825 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.08526319 -2306.08595894 -2306.08595894 Force two-norm initial, final = 1.56807 3.15247e-10 Force max component initial, final = 1.50273 1.89188e-10 Final line search alpha, max atom move = 1 1.89188e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92132 | 0.92132 | 0.92132 | 0.0 | 79.23 Neigh | 0.095926 | 0.095926 | 0.095926 | 0.0 | 8.25 Comm | 0.042834 | 0.042834 | 0.042834 | 0.0 | 3.68 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.06 Other | | 0.102 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752571 -2306.3292 -2306.3292 -1253.026 362.6783 -59.949497 -4061.8067 -2306.3292 0 752600 -2306.3343 -2306.3343 155.54638 332.54142 -205.26726 339.36499 -2306.3343 0 752700 -2306.3349 -2306.3349 11.147822 13.038157 5.1226112 15.282698 -2306.3349 0 752800 -2306.3349 -2306.3349 17.018279 27.73935 8.4872658 14.828221 -2306.3349 0 752900 -2306.3349 -2306.3349 -3.2474078 -1.8494792 -3.9111395 -3.9816046 -2306.3349 0 753000 -2306.3349 -2306.3349 0.10367276 0.00049623858 0.080745037 0.22977701 -2306.3349 0 753100 -2306.3349 -2306.3349 0.052711961 0.061922377 0.10034493 -0.0041314224 -2306.3349 0 753200 -2306.3349 -2306.3349 0.23339294 0.26760823 0.53022847 -0.097657893 -2306.3349 0 753234 -2306.3349 -2306.3349 0.0676605 0.12018631 -0.016028521 0.098823707 -2306.3349 0 Loop time of 1.01694 on 1 procs for 663 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.32918671 -2306.33488296 -2306.33488296 Force two-norm initial, final = 4.57722 0.000194925 Force max component initial, final = 4.40665 0.000130375 Final line search alpha, max atom move = 1 0.000130375 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74344 | 0.74344 | 0.74344 | 0.0 | 73.11 Neigh | 0.15267 | 0.15267 | 0.15267 | 0.0 | 15.01 Comm | 0.039011 | 0.039011 | 0.039011 | 0.0 | 3.84 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.06 Other | | 0.08111 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 168 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753234 -2306.7326 -2306.7326 -2030.5329 571.98184 -50.466438 -6613.1142 -2306.7326 0 753300 -2306.7477 -2306.7477 48.471011 130.17459 15.567811 -0.32936508 -2306.7477 0 753400 -2306.748 -2306.748 -2.1183784 -2.0024341 -1.8343346 -2.5183665 -2306.748 0 753500 -2306.748 -2306.748 -4.1705342 -4.4119573 -0.30889748 -7.790748 -2306.748 0 753600 -2306.748 -2306.748 -0.28757236 -0.72336272 -0.72261285 0.5832585 -2306.748 0 753700 -2306.748 -2306.748 0.22551814 0.23165056 0.16137528 0.28352857 -2306.748 0 753800 -2306.748 -2306.748 0.00017959662 0.0024175714 0.0032263 -0.0051050815 -2306.748 0 753900 -2306.748 -2306.748 3.5599403e-05 -3.7194788e-05 5.6506591e-05 8.7486405e-05 -2306.748 0 753986 -2306.748 -2306.748 -3.9367311e-07 -3.3354197e-07 5.2133944e-08 -8.996113e-07 -2306.748 0 Loop time of 1.13596 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.73264088 -2306.74804935 -2306.74804935 Force two-norm initial, final = 7.45071 1.08668e-09 Force max component initial, final = 7.17376 9.75876e-10 Final line search alpha, max atom move = 1 9.75876e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83931 | 0.83931 | 0.83931 | 0.0 | 73.89 Neigh | 0.16118 | 0.16118 | 0.16118 | 0.0 | 14.19 Comm | 0.043528 | 0.043528 | 0.043528 | 0.0 | 3.83 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.06 Other | | 0.09116 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59430 ave 59430 max 59430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59430 Ave neighs/atom = 512.328 Neighbor list builds = 178 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753986 -2307.302 -2307.302 -2840.734 750.29948 -140.9881 -9131.5133 -2307.302 0 754000 -2307.3259 -2307.3259 -128.17425 1478.5034 -958.16897 -904.85718 -2307.3259 0 754100 -2307.3318 -2307.3318 -298.61768 -187.54067 -562.98836 -145.32402 -2307.3318 0 754200 -2307.3319 -2307.3319 -4.1392413 -7.3136867 -6.2954252 1.1913881 -2307.3319 0 754300 -2307.3319 -2307.3319 0.36076098 -0.49222813 0.40598089 1.1685302 -2307.3319 0 754400 -2307.3319 -2307.3319 -1.0159181 -1.7004935 -1.2154532 -0.13180775 -2307.3319 0 754500 -2307.3319 -2307.3319 -0.56092523 -1.0648895 -0.2633674 -0.3545188 -2307.3319 0 754528 -2307.3319 -2307.3319 -0.1566017 -0.019243698 -0.14811304 -0.30244836 -2307.3319 0 Loop time of 0.898268 on 1 procs for 542 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.30195906 -2307.33194719 -2307.33194719 Force two-norm initial, final = 10.2866 0.000401891 Force max component initial, final = 9.90389 0.000328029 Final line search alpha, max atom move = 1 0.000328029 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6073 | 0.6073 | 0.6073 | 0.0 | 67.61 Neigh | 0.18748 | 0.18748 | 0.18748 | 0.0 | 20.87 Comm | 0.036597 | 0.036597 | 0.036597 | 0.0 | 4.07 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.05 Other | | 0.0663 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59430 ave 59430 max 59430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59430 Ave neighs/atom = 512.328 Neighbor list builds = 206 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754528 -2308.0454 -2308.0454 -3584.0605 906.71375 -126.76984 -11532.126 -2308.0454 0 754600 -2308.0933 -2308.0933 493.82054 778.38373 579.87299 123.2049 -2308.0933 0 754700 -2308.0946 -2308.0946 -179.72899 -52.145898 -156.82005 -330.22101 -2308.0946 0 754800 -2308.0947 -2308.0947 -7.2103802 -0.95895687 -1.2144535 -19.45773 -2308.0947 0 754900 -2308.0947 -2308.0947 1.7400589 -0.43961145 5.2103332 0.44945504 -2308.0947 0 755000 -2308.0947 -2308.0947 -0.47680454 -0.76054932 -0.12673753 -0.54312679 -2308.0947 0 755100 -2308.0947 -2308.0947 0.025389095 0.22246016 -0.0079530916 -0.13833979 -2308.0947 0 755200 -2308.0947 -2308.0947 0.10311193 0.11979249 0.19766018 -0.0081168743 -2308.0947 0 755300 -2308.0947 -2308.0947 0.015218316 -0.013518641 -0.12821633 0.18738992 -2308.0947 0 755400 -2308.0947 -2308.0947 0.062615061 0.04111197 0.079486324 0.067246889 -2308.0947 0 755500 -2308.0947 -2308.0947 0.00061646097 0.0031857115 0.00077548358 -0.0021118121 -2308.0947 0 Loop time of 1.44348 on 1 procs for 972 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.04541347 -2308.09467034 -2308.09467034 Force two-norm initial, final = 12.9938 1.27007e-05 Force max component initial, final = 12.5044 3.45311e-06 Final line search alpha, max atom move = 1 3.45311e-06 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0873 | 1.0873 | 1.0873 | 0.0 | 75.33 Neigh | 0.18256 | 0.18256 | 0.18256 | 0.0 | 12.65 Comm | 0.054354 | 0.054354 | 0.054354 | 0.0 | 3.77 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.06 Other | | 0.1182 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59414 ave 59414 max 59414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59414 Ave neighs/atom = 512.19 Neighbor list builds = 200 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755500 -2308.9712 -2308.9712 -4448.574 881.24954 -191.24557 -14035.726 -2308.9712 0 755600 -2309.0443 -2309.0443 64.669758 125.5961 -112.39243 180.8056 -2309.0443 0 755700 -2309.0452 -2309.0452 -69.48541 -179.01451 -34.66375 5.2220317 -2309.0452 0 755800 -2309.0452 -2309.0452 -0.29423826 -2.4631755 1.5269807 0.053479982 -2309.0452 0 755900 -2309.0452 -2309.0452 0.38984313 -0.29164099 0.90555616 0.55561423 -2309.0452 0 755996 -2309.0452 -2309.0452 0.004060776 -0.0026731689 0.038902843 -0.024047346 -2309.0452 0 Loop time of 0.833088 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.97119699 -2309.04517903 -2309.04517903 Force two-norm initial, final = 15.7959 0.000133251 Force max component initial, final = 15.2143 4.21548e-05 Final line search alpha, max atom move = 1 4.21548e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55489 | 0.55489 | 0.55489 | 0.0 | 66.61 Neigh | 0.18309 | 0.18309 | 0.18309 | 0.0 | 21.98 Comm | 0.033736 | 0.033736 | 0.033736 | 0.0 | 4.05 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.05 Other | | 0.06083 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59478 ave 59478 max 59478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59478 Ave neighs/atom = 512.741 Neighbor list builds = 202 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755996 -2310.0879 -2310.0879 -5221.9422 869.94144 -161.91954 -16373.848 -2310.0879 0 756000 -2310.1456 -2310.1456 5912.926 9505.7248 13159.442 -4926.3889 -2310.1456 0 756100 -2310.1907 -2310.1907 52.638285 239.65326 144.32142 -226.05982 -2310.1907 0 756200 -2310.191 -2310.191 1.8792517 10.165614 -21.28795 16.760091 -2310.191 0 756300 -2310.191 -2310.191 -6.9268348 21.618446 -26.414703 -15.984248 -2310.191 0 756400 -2310.191 -2310.191 0.14442272 -3.0864592 2.4131031 1.1066243 -2310.191 0 756500 -2310.191 -2310.191 -0.12934676 0.1463187 -0.28375121 -0.25060775 -2310.191 0 756600 -2310.191 -2310.191 -0.0086286766 -0.0043597866 -0.033906434 0.01238019 -2310.191 0 756700 -2310.191 -2310.191 2.0699651e-05 0.0019407564 -0.0020115001 0.0001328426 -2310.191 0 756800 -2310.191 -2310.191 -1.8306988e-05 -5.5332277e-06 -3.1405188e-05 -1.7982549e-05 -2310.191 0 756850 -2310.191 -2310.191 -9.5102815e-08 -2.5278299e-08 -2.2244146e-08 -2.37786e-07 -2310.191 0 Loop time of 1.36587 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.0879333 -2310.1910487 -2310.1910487 Force two-norm initial, final = 18.422 6.21647e-10 Force max component initial, final = 17.7418 2.57653e-10 Final line search alpha, max atom move = 1 2.57653e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95518 | 0.95518 | 0.95518 | 0.0 | 69.93 Neigh | 0.24912 | 0.24912 | 0.24912 | 0.0 | 18.24 Comm | 0.054811 | 0.054811 | 0.054811 | 0.0 | 4.01 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.05 Other | | 0.1059 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 274 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756850 -2311.4008 -2311.4008 -5990.2252 723.53194 -129.95068 -18564.257 -2311.4008 0 756900 -2311.5304 -2311.5304 208.08006 92.542173 -571.01741 1102.7154 -2311.5304 0 757000 -2311.536 -2311.536 123.71785 305.59239 349.21838 -283.65724 -2311.536 0 757100 -2311.5365 -2311.5365 1.2528513 -0.24387478 16.475429 -12.473 -2311.5365 0 757200 -2311.5365 -2311.5365 -0.51085754 -2.0996978 -1.0171634 1.5842885 -2311.5365 0 757300 -2311.5365 -2311.5365 -3.8631376 -9.043515 3.0033305 -5.5492284 -2311.5365 0 757400 -2311.5365 -2311.5365 -0.045290619 -1.9375609 0.88799002 0.91369903 -2311.5365 0 757500 -2311.5365 -2311.5365 0.16805811 -0.034419063 0.54620532 -0.0076119158 -2311.5365 0 757600 -2311.5365 -2311.5365 -0.0062869069 -0.014793458 -0.0083845741 0.0043173117 -2311.5365 0 757612 -2311.5365 -2311.5365 0.0003387377 -0.0026301287 0.0016459066 0.0020004353 -2311.5365 0 Loop time of 1.25795 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.40075271 -2311.53650289 -2311.53650289 Force two-norm initial, final = 20.8806 4.04768e-06 Force max component initial, final = 20.1061 2.8469e-06 Final line search alpha, max atom move = 1 2.8469e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85542 | 0.85542 | 0.85542 | 0.0 | 68.00 Neigh | 0.2561 | 0.2561 | 0.2561 | 0.0 | 20.36 Comm | 0.050802 | 0.050802 | 0.050802 | 0.0 | 4.04 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.05 Other | | 0.09481 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 282 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757612 -2312.908 -2312.908 -6683.9885 483.17887 11.36364 -20546.508 -2312.908 0 757700 -2313.0758 -2313.0758 -150.15004 -171.55631 -410.11875 131.22494 -2313.0758 0 757800 -2313.0772 -2313.0772 -25.381268 -31.238836 -22.265872 -22.639096 -2313.0772 0 757900 -2313.0772 -2313.0772 -20.905257 -63.704136 54.445965 -53.457601 -2313.0772 0 758000 -2313.0772 -2313.0772 -1.6481752 -15.851538 8.7414374 2.1655754 -2313.0772 0 758100 -2313.0772 -2313.0772 4.177122 0.24212622 5.5854964 6.7037435 -2313.0772 0 758200 -2313.0772 -2313.0772 -0.035411201 0.13711281 0.4149646 -0.65831101 -2313.0772 0 758300 -2313.0772 -2313.0772 0.0020178598 -0.043203817 -0.061596868 0.11085426 -2313.0772 0 758400 -2313.0772 -2313.0772 -0.0017779381 -0.022544448 0.01609947 0.0011111637 -2313.0772 0 758500 -2313.0772 -2313.0772 -0.00032599164 -0.0030243351 0.0034074167 -0.0013610565 -2313.0772 0 758600 -2313.0772 -2313.0772 -4.5446716e-06 2.3555542e-05 -4.0716738e-05 3.527181e-06 -2313.0772 0 758663 -2313.0772 -2313.0772 3.7631121e-06 2.2812334e-05 -4.4795858e-05 3.327286e-05 -2313.0772 0 Loop time of 1.63998 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.90804776 -2313.07720539 -2313.07720539 Force two-norm initial, final = 23.1031 6.79464e-08 Force max component initial, final = 22.2415 4.84671e-08 Final line search alpha, max atom move = 1 4.84671e-08 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1789 | 1.1789 | 1.1789 | 0.0 | 71.89 Neigh | 0.266 | 0.266 | 0.266 | 0.0 | 16.22 Comm | 0.064724 | 0.064724 | 0.064724 | 0.0 | 3.95 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.06 Other | | 0.1292 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 295 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758663 -2314.5858 -2314.5858 -7325.7797 -54.213577 46.34107 -21969.467 -2314.5858 0 758700 -2314.7712 -2314.7712 205.75459 -1130.4061 225.10599 1522.5639 -2314.7712 0 758800 -2314.7836 -2314.7836 -330.01453 -533.858 -698.24831 242.06272 -2314.7836 0 758900 -2314.7844 -2314.7844 21.705836 103.44843 -10.979989 -27.350934 -2314.7844 0 759000 -2314.7845 -2314.7845 -1.7788293 -1.6896381 -0.43340895 -3.2134409 -2314.7845 0 759100 -2314.7845 -2314.7845 -2.7301798 -0.82052688 -6.1736971 -1.1963153 -2314.7845 0 759200 -2314.7845 -2314.7845 0.82898753 0.086787998 0.53861619 1.8615584 -2314.7845 0 759300 -2314.7845 -2314.7845 -0.67172834 0.6913071 -2.1542005 -0.55229164 -2314.7845 0 759400 -2314.7845 -2314.7845 0.48309049 0.22709645 0.29650023 0.92567479 -2314.7845 0 759500 -2314.7845 -2314.7845 -0.076949793 -0.11732883 -0.36404021 0.25051966 -2314.7845 0 759600 -2314.7845 -2314.7845 0.14332174 0.095256001 0.28774792 0.046961301 -2314.7845 0 759700 -2314.7845 -2314.7845 -0.030569846 0.013537418 -0.076395262 -0.028851695 -2314.7845 0 759800 -2314.7845 -2314.7845 1.7775471e-06 3.8643668e-06 3.2588384e-06 -1.7905638e-06 -2314.7845 0 759900 -2314.7845 -2314.7845 -4.1980974e-08 -8.6289976e-08 4.2751971e-08 -8.2404916e-08 -2314.7845 0 759930 -2314.7845 -2314.7845 4.8051092e-08 5.3259804e-08 9.4729455e-08 -3.8359838e-09 -2314.7845 0 Loop time of 1.89203 on 1 procs for 1267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.5857671 -2314.7844557 -2314.7844557 Force two-norm initial, final = 24.711 1.83056e-10 Force max component initial, final = 23.7685 1.02432e-10 Final line search alpha, max atom move = 1 1.02432e-10 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4267 | 1.4267 | 1.4267 | 0.0 | 75.40 Neigh | 0.23889 | 0.23889 | 0.23889 | 0.0 | 12.63 Comm | 0.070976 | 0.070976 | 0.070976 | 0.0 | 3.75 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.06 Other | | 0.1541 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 264 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759930 -2316.3806 -2316.3806 -7593.9847 -717.73458 406.779 -22470.998 -2316.3806 0 760000 -2316.5871 -2316.5871 -1599.2951 -1611.9228 -2326.8349 -859.12767 -2316.5871 0 760100 -2316.5929 -2316.5929 31.357143 35.05372 59.404182 -0.38647465 -2316.5929 0 760200 -2316.5932 -2316.5932 -3.5148067 -14.507215 -0.65186092 4.6146559 -2316.5932 0 760300 -2316.5933 -2316.5933 -2.630996 0.042915025 -5.4482025 -2.4877005 -2316.5933 0 760400 -2316.5933 -2316.5933 0.77640534 0.34500327 -0.042957957 2.0271707 -2316.5933 0 760500 -2316.5933 -2316.5933 0.19888803 -0.29265351 0.49403724 0.39528035 -2316.5933 0 760600 -2316.5933 -2316.5933 0.088219628 0.0090681211 0.27953631 -0.023945548 -2316.5933 0 760700 -2316.5933 -2316.5933 0.034732258 0.023918612 0.02048319 0.059794972 -2316.5933 0 760799 -2316.5933 -2316.5933 -0.0047316048 0.013776386 -0.0051537094 -0.022817491 -2316.5933 0 Loop time of 1.36355 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.38059075 -2316.59327673 -2316.59327673 Force two-norm initial, final = 25.3125 3.48579e-05 Force max component initial, final = 24.2966 2.4673e-05 Final line search alpha, max atom move = 1 2.4673e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97759 | 0.97759 | 0.97759 | 0.0 | 71.69 Neigh | 0.22536 | 0.22536 | 0.22536 | 0.0 | 16.53 Comm | 0.052911 | 0.052911 | 0.052911 | 0.0 | 3.88 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.05 Other | | 0.1068 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 250 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760799 -2318.1824 -2318.1824 -7502.0965 -1656.1359 854.9119 -21705.065 -2318.1824 0 760800 -2318.1907 -2318.1907 3417.59 4555.3452 5330.7096 366.71536 -2318.1907 0 760900 -2318.3831 -2318.3831 75.882697 141.2103 -246.1625 332.60029 -2318.3831 0 761000 -2318.3843 -2318.3843 23.707868 45.51293 7.9614489 17.649224 -2318.3843 0 761100 -2318.3843 -2318.3843 5.7678985 26.549296 -9.8482026 0.60260221 -2318.3843 0 761200 -2318.3844 -2318.3844 0.45494031 2.4066043 -1.3330854 0.29130205 -2318.3844 0 761300 -2318.3844 -2318.3844 -3.4433266 -4.1343369 -2.963354 -3.232289 -2318.3844 0 761400 -2318.3844 -2318.3844 -0.029379372 0.42763041 0.28377277 -0.7995413 -2318.3844 0 761500 -2318.3844 -2318.3844 -0.2436266 -0.18154065 0.11099675 -0.66033591 -2318.3844 0 761600 -2318.3844 -2318.3844 -0.0015154924 -0.0025470386 -0.00036061693 -0.0016388217 -2318.3844 0 761700 -2318.3844 -2318.3844 -6.1648973e-06 -1.4525941e-05 1.770104e-06 -5.7388551e-06 -2318.3844 0 761750 -2318.3844 -2318.3844 -5.4923347e-06 -9.6493236e-06 -2.0652655e-06 -4.7624152e-06 -2318.3844 0 Loop time of 1.47573 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.18244918 -2318.38435627 -2318.38435627 Force two-norm initial, final = 24.5342 1.32345e-08 Force max component initial, final = 23.4545 1.042e-08 Final line search alpha, max atom move = 1 1.042e-08 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0729 | 1.0729 | 1.0729 | 0.0 | 72.70 Neigh | 0.22926 | 0.22926 | 0.22926 | 0.0 | 15.54 Comm | 0.056703 | 0.056703 | 0.056703 | 0.0 | 3.84 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.05 Other | | 0.1159 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 254 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761750 -2319.8195 -2319.8195 -6706.9425 -2705.9752 1669.8135 -19084.666 -2319.8195 0 761800 -2319.9693 -2319.9693 -1135.5584 -1100.8937 -788.33371 -1517.4476 -2319.9693 0 761900 -2319.9751 -2319.9751 13.067596 10.985679 7.5433073 20.673801 -2319.9751 0 762000 -2319.9751 -2319.9751 17.211662 23.469086 21.359905 6.8059955 -2319.9751 0 762100 -2319.9752 -2319.9752 20.07608 -24.396222 55.57752 29.04694 -2319.9752 0 762200 -2319.9752 -2319.9752 0.29053473 -0.37496203 -0.088762444 1.3353286 -2319.9752 0 762300 -2319.9752 -2319.9752 0.35439806 0.57971129 0.30650101 0.17698187 -2319.9752 0 762400 -2319.9752 -2319.9752 0.95018815 1.6638234 0.90858724 0.27815385 -2319.9752 0 762500 -2319.9752 -2319.9752 0.0029004232 -0.0068031233 -0.04428394 0.059788333 -2319.9752 0 762600 -2319.9752 -2319.9752 -8.8651433e-05 -0.00075935007 -0.00017128153 0.0006646773 -2319.9752 0 762700 -2319.9752 -2319.9752 -4.4129118e-07 -1.2262941e-06 -2.2130407e-06 2.1154613e-06 -2319.9752 0 762715 -2319.9752 -2319.9752 1.8126268e-05 3.4878346e-05 1.0102674e-05 9.3977844e-06 -2319.9752 0 Loop time of 1.46677 on 1 procs for 965 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.8195099 -2319.97516634 -2319.97516634 Force two-norm initial, final = 21.7814 4.1168e-08 Force max component initial, final = 20.6112 3.76482e-08 Final line search alpha, max atom move = 1 3.76482e-08 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0906 | 1.0906 | 1.0906 | 0.0 | 74.35 Neigh | 0.20199 | 0.20199 | 0.20199 | 0.0 | 13.77 Comm | 0.055721 | 0.055721 | 0.055721 | 0.0 | 3.80 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.06 Other | | 0.1175 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 224 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762715 -2321.0612 -2321.0612 -4932.3641 -3674.964 2751.6067 -13873.735 -2321.0612 0 762800 -2321.1428 -2321.1428 324.53828 -814.97506 132.74131 1655.8486 -2321.1428 0 762900 -2321.1442 -2321.1442 113.49644 197.36185 39.98678 103.1407 -2321.1442 0 763000 -2321.1442 -2321.1442 4.8860397 -0.18606193 12.667695 2.1764863 -2321.1442 0 763100 -2321.1442 -2321.1442 1.9622153 2.6561314 3.196298 0.034216561 -2321.1442 0 763200 -2321.1442 -2321.1442 0.73704856 -1.296191 1.017558 2.4897787 -2321.1442 0 763300 -2321.1442 -2321.1442 0.31494281 -0.12458242 0.70385562 0.36555524 -2321.1442 0 763400 -2321.1442 -2321.1442 0.13875958 0.28689865 0.32005115 -0.19067107 -2321.1442 0 763500 -2321.1442 -2321.1442 0.036405558 0.015859389 0.039927926 0.053429358 -2321.1442 0 763600 -2321.1442 -2321.1442 -0.012981312 -0.005730448 0.0061693606 -0.039382847 -2321.1442 0 763625 -2321.1442 -2321.1442 -0.0010276184 -0.0068475809 0.01516404 -0.011399314 -2321.1442 0 Loop time of 1.41024 on 1 procs for 910 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.06122505 -2321.14422863 -2321.14422863 Force two-norm initial, final = 16.4278 3.61677e-05 Force max component initial, final = 14.9764 1.63618e-05 Final line search alpha, max atom move = 1 1.63618e-05 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0274 | 1.0274 | 1.0274 | 0.0 | 72.85 Neigh | 0.21668 | 0.21668 | 0.21668 | 0.0 | 15.36 Comm | 0.054174 | 0.054174 | 0.054174 | 0.0 | 3.84 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.05 Other | | 0.1111 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 240 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763625 -2321.7027 -2321.7027 -2782.6768 -4745.4799 3783.4578 -7386.0083 -2321.7027 0 763700 -2321.7239 -2321.7239 -31.013276 -244.93514 -123.09578 274.9911 -2321.7239 0 763800 -2321.7242 -2321.7242 -8.2932361 -32.414904 26.002994 -18.467799 -2321.7242 0 763900 -2321.7242 -2321.7242 6.739046 0.73381009 13.461605 6.0217231 -2321.7242 0 764000 -2321.7242 -2321.7242 -0.89786026 1.1433638 -1.5414499 -2.2954946 -2321.7242 0 764100 -2321.7242 -2321.7242 0.92954514 0.77319594 1.5104644 0.50497512 -2321.7242 0 764200 -2321.7242 -2321.7242 -0.83376273 -0.11933928 -0.85666004 -1.5252889 -2321.7242 0 764300 -2321.7242 -2321.7242 -0.091106011 -0.20647453 0.019080747 -0.085924254 -2321.7242 0 764400 -2321.7242 -2321.7242 0.0021719913 0.0046567438 0.013808849 -0.011949619 -2321.7242 0 764500 -2321.7242 -2321.7242 2.010127e-05 -0.0027229607 0.0015968552 0.0011864094 -2321.7242 0 764600 -2321.7242 -2321.7242 -1.1981168e-05 -4.6588004e-05 4.728382e-05 -3.663932e-05 -2321.7242 0 764619 -2321.7242 -2321.7242 1.4743015e-05 4.6953706e-07 3.9373283e-06 3.9822179e-05 -2321.7242 0 Loop time of 1.57565 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.70267036 -2321.72422117 -2321.72422117 Force two-norm initial, final = 10.5755 4.3641e-08 Force max component initial, final = 7.97038 4.29747e-08 Final line search alpha, max atom move = 1 4.29747e-08 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1322 | 1.1322 | 1.1322 | 0.0 | 71.86 Neigh | 0.25868 | 0.25868 | 0.25868 | 0.0 | 16.42 Comm | 0.061111 | 0.061111 | 0.061111 | 0.0 | 3.88 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.05 Other | | 0.1226 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 286 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764619 -2321.6884 -2321.6884 118.10038 -4904.8343 4683.7315 575.40396 -2321.6884 0 764700 -2321.6896 -2321.6896 -1.5417872 -12.021532 0.75031988 6.6458506 -2321.6896 0 764800 -2321.6896 -2321.6896 0.71189054 -1.0960909 2.933144 0.29861852 -2321.6896 0 764900 -2321.6896 -2321.6896 0.38350945 0.67425027 -0.11604712 0.59232519 -2321.6896 0 765000 -2321.6896 -2321.6896 -2.2469063e-05 2.4628523e-05 -5.3935236e-05 -3.8100476e-05 -2321.6896 0 765100 -2321.6896 -2321.6896 -1.1176723e-07 -1.0365023e-05 2.7783914e-05 -1.7754192e-05 -2321.6896 0 765200 -2321.6896 -2321.6896 3.0081682e-07 2.4050262e-07 4.0480838e-07 2.5713945e-07 -2321.6896 0 765205 -2321.6896 -2321.6896 6.7963366e-08 3.9527266e-08 9.5121699e-08 6.9241133e-08 -2321.6896 0 Loop time of 0.851667 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 = -2321.68837716 -2321.68962686 -2321.68962686 Force two-norm initial, final = 7.34604 1.57492e-10 Force max component initial, final = 5.29199 1.02609e-10 Final line search alpha, max atom move = 1 1.02609e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66384 | 0.66384 | 0.66384 | 0.0 | 77.95 Neigh | 0.083418 | 0.083418 | 0.083418 | 0.0 | 9.79 Comm | 0.031482 | 0.031482 | 0.031482 | 0.0 | 3.70 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.06 Other | | 0.07229 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 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 : 765205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765205 -2321.1507 -2321.1507 2416.8543 -4737.9155 5115.3408 6873.1375 -2321.1507 0 765300 -2321.1696 -2321.1696 26.481722 71.459227 83.55603 -75.570092 -2321.1696 0 765400 -2321.1698 -2321.1698 -6.092381 -10.741002 -7.1930548 -0.34308615 -2321.1698 0 765500 -2321.1698 -2321.1698 -1.9280874 -0.88577192 -2.7277116 -2.1707787 -2321.1698 0 765600 -2321.1698 -2321.1698 -0.3916927 -0.45520401 -0.41696613 -0.30290795 -2321.1698 0 765700 -2321.1698 -2321.1698 -0.0626119 0.12911021 -0.28946657 -0.027479338 -2321.1698 0 765800 -2321.1698 -2321.1698 -0.0016083983 -0.0031542617 0.0052883682 -0.0069593013 -2321.1698 0 765876 -2321.1698 -2321.1698 -0.0005398033 1.7689088e-05 -0.00097316095 -0.00066393804 -2321.1698 0 Loop time of 1.09869 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 = -2321.15071375 -2321.1697649 -2321.1697649 Force two-norm initial, final = 10.8091 1.27417e-06 Force max component initial, final = 7.41571 1.04993e-06 Final line search alpha, max atom move = 1 1.04993e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75178 | 0.75178 | 0.75178 | 0.0 | 68.43 Neigh | 0.21895 | 0.21895 | 0.21895 | 0.0 | 19.93 Comm | 0.044251 | 0.044251 | 0.044251 | 0.0 | 4.03 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.05 Other | | 0.08303 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 242 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765876 -2320.3234 -2320.3234 3901.1514 -4223.0797 5091.4395 10835.095 -2320.3234 0 765900 -2320.3621 -2320.3621 227.98389 127.12682 53.091555 503.7333 -2320.3621 0 766000 -2320.3669 -2320.3669 -66.207748 -48.029022 -103.74103 -46.853189 -2320.3669 0 766100 -2320.367 -2320.367 -6.1662517 9.9382168 -26.665258 -1.7717144 -2320.367 0 766200 -2320.367 -2320.367 -5.3624985 -7.3247921 -9.791133 1.0284296 -2320.367 0 766300 -2320.367 -2320.367 -0.1825158 -0.43502678 0.68942234 -0.80194295 -2320.367 0 766400 -2320.367 -2320.367 0.63631733 0.54341174 0.66926172 0.69627853 -2320.367 0 766500 -2320.367 -2320.367 -0.016667624 -0.030093173 -0.010662355 -0.0092473431 -2320.367 0 766600 -2320.367 -2320.367 -0.00047072979 0.0076458971 0.0054787384 -0.014536825 -2320.367 0 766685 -2320.367 -2320.367 6.6372465e-07 2.3214133e-05 1.684793e-05 -3.8070888e-05 -2320.367 0 Loop time of 1.28659 on 1 procs for 809 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.32342723 -2320.36697981 -2320.36697981 Force two-norm initial, final = 14.1575 5.15476e-08 Force max component initial, final = 11.6921 4.10795e-08 Final line search alpha, max atom move = 1 4.10795e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90738 | 0.90738 | 0.90738 | 0.0 | 70.53 Neigh | 0.22862 | 0.22862 | 0.22862 | 0.0 | 17.77 Comm | 0.050673 | 0.050673 | 0.050673 | 0.0 | 3.94 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.05 Other | | 0.0991 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 254 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766685 -2319.4152 -2319.4152 4397.2869 -3614.8928 4583.889 12222.864 -2319.4152 0 766700 -2319.4593 -2319.4593 -955.9439 -2837.079 1340.5209 -1371.2735 -2319.4593 0 766800 -2319.4694 -2319.4694 13.662904 136.76914 -36.963594 -58.816836 -2319.4694 0 766900 -2319.4695 -2319.4695 -1.6119638 -5.6670042 5.8791903 -5.0480776 -2319.4695 0 767000 -2319.4695 -2319.4695 10.975005 -2.2234401 15.768212 19.380242 -2319.4695 0 767100 -2319.4695 -2319.4695 -1.8277945 1.181513 -0.75320091 -5.9116956 -2319.4695 0 767200 -2319.4695 -2319.4695 -0.21668718 0.24622311 -0.40242084 -0.49386383 -2319.4695 0 767275 -2319.4695 -2319.4695 0.029874021 -0.063894367 0.04590312 0.10761331 -2319.4695 0 Loop time of 1.00205 on 1 procs for 590 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.41517468 -2319.46947266 -2319.46947266 Force two-norm initial, final = 15.1632 0.000158738 Force max component initial, final = 13.1927 0.000116145 Final line search alpha, max atom move = 1 0.000116145 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67346 | 0.67346 | 0.67346 | 0.0 | 67.21 Neigh | 0.21435 | 0.21435 | 0.21435 | 0.0 | 21.39 Comm | 0.040289 | 0.040289 | 0.040289 | 0.0 | 4.02 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.05 Other | | 0.0733 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 237 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767275 -2318.5599 -2318.5599 4231.9332 -2955.1594 3849.9907 11800.968 -2318.5599 0 767300 -2318.6053 -2318.6053 -9.4699048 -83.15649 -166.27766 221.02444 -2318.6053 0 767400 -2318.6098 -2318.6098 -39.142225 -4.7750622 -153.85511 41.203493 -2318.6098 0 767500 -2318.6098 -2318.6098 -12.098916 -4.0883453 -8.1676005 -24.040802 -2318.6098 0 767600 -2318.6098 -2318.6098 -1.0818731 2.0118231 -3.1910236 -2.0664189 -2318.6098 0 767700 -2318.6098 -2318.6098 1.2814088 0.48940953 1.1106659 2.2441511 -2318.6098 0 767800 -2318.6098 -2318.6098 0.0077999016 -0.16340143 0.01212756 0.17467358 -2318.6098 0 767900 -2318.6098 -2318.6098 -0.013998048 0.037915356 0.064401891 -0.14431139 -2318.6098 0 768000 -2318.6098 -2318.6098 -0.00080274698 0.00024509203 -0.0030004679 0.00034713492 -2318.6098 0 768100 -2318.6098 -2318.6098 -7.4572446e-06 2.4204466e-05 -1.2055328e-05 -3.4520872e-05 -2318.6098 0 768197 -2318.6098 -2318.6098 1.7836784e-05 1.8574497e-05 2.3803132e-05 1.1132725e-05 -2318.6098 0 Loop time of 1.40321 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.5598756 -2318.60984571 -2318.60984571 Force two-norm initial, final = 14.305 3.48366e-08 Force max component initial, final = 12.7407 2.57036e-08 Final line search alpha, max atom move = 1 2.57036e-08 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0424 | 1.0424 | 1.0424 | 0.0 | 74.29 Neigh | 0.19291 | 0.19291 | 0.19291 | 0.0 | 13.75 Comm | 0.053371 | 0.053371 | 0.053371 | 0.0 | 3.80 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.06 Other | | 0.1135 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 213 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768197 -2317.8313 -2317.8313 3656.8323 -2324.4241 3101.094 10193.827 -2317.8313 0 768200 -2317.8359 -2317.8359 3684.1826 1908.2992 683.31973 8460.9289 -2317.8359 0 768300 -2317.8683 -2317.8683 -63.347878 112.89751 -49.690307 -253.25084 -2317.8683 0 768400 -2317.8684 -2317.8684 -3.0258757 33.810402 -49.686866 6.7988373 -2317.8684 0 768500 -2317.8684 -2317.8684 2.4375901 1.3266583 3.8997368 2.086375 -2317.8684 0 768600 -2317.8684 -2317.8684 -0.91136941 -1.1437854 -0.53048317 -1.0598396 -2317.8684 0 768700 -2317.8684 -2317.8684 0.08571774 0.074560985 0.22159479 -0.039002554 -2317.8684 0 768800 -2317.8684 -2317.8684 0.3459577 0.33496692 0.43390321 0.26900298 -2317.8684 0 768900 -2317.8684 -2317.8684 0.22088586 0.12669647 0.14070719 0.39525391 -2317.8684 0 769000 -2317.8684 -2317.8684 0.0075368529 0.055745719 -0.037882011 0.0047468508 -2317.8684 0 769100 -2317.8684 -2317.8684 8.4999894e-05 -0.00019604525 0.00057565869 -0.00012461377 -2317.8684 0 769200 -2317.8684 -2317.8684 7.543607e-05 0.00010768036 4.1726666e-05 7.6901181e-05 -2317.8684 0 769300 -2317.8684 -2317.8684 -2.7890208e-06 -9.8783056e-06 4.0117793e-07 1.1100654e-06 -2317.8684 0 769313 -2317.8684 -2317.8684 -4.7422149e-07 2.3327621e-06 2.0023816e-06 -5.7578081e-06 -2317.8684 0 Loop time of 1.60892 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.83132428 -2317.86835733 -2317.86835733 Force two-norm initial, final = 12.2336 7.28289e-09 Force max component initial, final = 11.0085 6.21773e-09 Final line search alpha, max atom move = 1 6.21773e-09 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2546 | 1.2546 | 1.2546 | 0.0 | 77.98 Neigh | 0.15796 | 0.15796 | 0.15796 | 0.0 | 9.82 Comm | 0.058892 | 0.058892 | 0.058892 | 0.0 | 3.66 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.06 Other | | 0.1363 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59739 ave 59739 max 59739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59739 Ave neighs/atom = 514.991 Neighbor list builds = 172 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769313 -2317.2695 -2317.2695 2892.3889 -1610.4789 2337.9914 7949.6543 -2317.2695 0 769400 -2317.2916 -2317.2916 -137.86694 21.605439 -510.18103 74.974765 -2317.2916 0 769500 -2317.2921 -2317.2921 -39.748723 -32.593284 -25.218587 -61.434298 -2317.2921 0 769600 -2317.2921 -2317.2921 -50.988443 -31.553007 -69.791307 -51.621015 -2317.2921 0 769700 -2317.2921 -2317.2921 -1.4922658 -4.2295623 -0.43315521 0.18592014 -2317.2921 0 769800 -2317.2921 -2317.2921 -0.26756969 -1.5849128 -0.73585256 1.5180563 -2317.2921 0 769900 -2317.2921 -2317.2921 -0.21121593 -0.3700401 -0.0036061315 -0.26000155 -2317.2921 0 770000 -2317.2921 -2317.2921 0.19635138 0.1874749 -0.034654039 0.43623327 -2317.2921 0 770100 -2317.2921 -2317.2921 0.0056789331 0.011531552 -0.010695487 0.016200734 -2317.2921 0 770200 -2317.2921 -2317.2921 -1.5509435e-05 -1.3330045e-05 -6.4453077e-05 3.1254818e-05 -2317.2921 0 770300 -2317.2921 -2317.2921 -1.0087143e-05 -1.1263239e-05 -9.9084005e-06 -9.0897895e-06 -2317.2921 0 770400 -2317.2921 -2317.2921 -3.8719644e-08 -7.1077454e-08 3.9009535e-08 -8.4091014e-08 -2317.2921 0 770472 -2317.2921 -2317.2921 9.9646693e-08 8.7217044e-08 4.0421719e-08 1.7130131e-07 -2317.2921 0 Loop time of 1.73335 on 1 procs for 1159 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.26953048 -2317.29211214 -2317.29211214 Force two-norm initial, final = 9.47161 2.53126e-10 Force max component initial, final = 8.58692 1.8503e-10 Final line search alpha, max atom move = 1 1.8503e-10 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2966 | 1.2966 | 1.2966 | 0.0 | 74.80 Neigh | 0.23068 | 0.23068 | 0.23068 | 0.0 | 13.31 Comm | 0.064267 | 0.064267 | 0.064267 | 0.0 | 3.71 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.06 Other | | 0.1406 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 230 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770472 -2316.8933 -2316.8933 1854.668 -1224.6808 1483.496 5305.1889 -2316.8933 0 770500 -2316.9027 -2316.9027 -419.48518 -671.04666 -27.37547 -560.03341 -2316.9027 0 770600 -2316.9035 -2316.9035 -0.46643631 -9.2581667 10.591674 -2.7328162 -2316.9035 0 770700 -2316.9035 -2316.9035 4.1467256 12.706625 -8.5396234 8.2731752 -2316.9035 0 770800 -2316.9035 -2316.9035 2.0546787 3.629577 3.1284597 -0.59400065 -2316.9035 0 770900 -2316.9035 -2316.9035 -0.022501764 0.034510272 -0.022408984 -0.07960658 -2316.9035 0 770962 -2316.9035 -2316.9035 -0.0066166935 -0.010137557 -0.0085686569 -0.0011438662 -2316.9035 0 Loop time of 0.798014 on 1 procs for 490 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.89329246 -2316.90353922 -2316.90353922 Force two-norm initial, final = 6.33211 1.55168e-05 Force max component initial, final = 5.73153 1.09539e-05 Final line search alpha, max atom move = 1 1.09539e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54883 | 0.54883 | 0.54883 | 0.0 | 68.77 Neigh | 0.15577 | 0.15577 | 0.15577 | 0.0 | 19.52 Comm | 0.032265 | 0.032265 | 0.032265 | 0.0 | 4.04 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.05 Other | | 0.06062 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 Neighbor list builds = 172 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770962 -2316.7125 -2316.7125 907.98684 -570.36909 705.69862 2588.631 -2316.7125 0 771000 -2316.7148 -2316.7148 54.062257 -1.0185502 103.00357 60.201753 -2316.7148 0 771100 -2316.715 -2316.715 -1.8694873 6.6956095 -11.670298 -0.63377308 -2316.715 0 771200 -2316.715 -2316.715 -3.1804007 -4.6122492 1.8289672 -6.75792 -2316.715 0 771300 -2316.715 -2316.715 1.2519793 4.0327879 1.1792963 -1.4561463 -2316.715 0 771400 -2316.715 -2316.715 0.19205671 0.51420673 -0.37594474 0.43790815 -2316.715 0 771440 -2316.715 -2316.715 0.02343076 0.022967113 -0.040429323 0.087754488 -2316.715 0 Loop time of 0.764668 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.71250948 -2316.71496943 -2316.71496943 Force two-norm initial, final = 3.07833 0.000144068 Force max component initial, final = 2.79701 9.48177e-05 Final line search alpha, max atom move = 1 9.48177e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5372 | 0.5372 | 0.5372 | 0.0 | 70.25 Neigh | 0.13727 | 0.13727 | 0.13727 | 0.0 | 17.95 Comm | 0.030587 | 0.030587 | 0.030587 | 0.0 | 4.00 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.05 Other | | 0.0591 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 152 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 : 771440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771440 -2316.7286 -2316.7286 31.107255 64.31728 93.246277 -64.241792 -2316.7286 0 771500 -2316.7286 -2316.7286 -2.9285026 -0.66344493 -3.4003572 -4.7217056 -2316.7286 0 771600 -2316.7286 -2316.7286 -0.89869884 0.11719908 -0.48227618 -2.3310194 -2316.7286 0 771700 -2316.7286 -2316.7286 -0.58608921 -1.1187239 -0.99307261 0.35352884 -2316.7286 0 771792 -2316.7286 -2316.7286 0.10969015 0.3764174 0.82483716 -0.8721841 -2316.7286 0 Loop time of 0.472917 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.72859891 -2316.72860413 -2316.72860413 Force two-norm initial, final = 0.146935 0.0014374 Force max component initial, final = 0.100758 0.000942452 Final line search alpha, max atom move = 1 0.000942452 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39731 | 0.39731 | 0.39731 | 0.0 | 84.01 Neigh | 0.015953 | 0.015953 | 0.015953 | 0.0 | 3.37 Comm | 0.016425 | 0.016425 | 0.016425 | 0.0 | 3.47 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.06 Other | | 0.04288 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59643 ave 59643 max 59643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59643 Ave neighs/atom = 514.164 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771792 -2316.9426 -2316.9426 -1083.7692 504.25222 -819.35339 -2936.2065 -2316.9426 0 771800 -2316.9447 -2316.9447 141.14106 202.18244 199.63356 21.607177 -2316.9447 0 771900 -2316.9457 -2316.9457 -1.4032232 -13.15475 24.987923 -16.042843 -2316.9457 0 772000 -2316.9457 -2316.9457 -1.8571778 -0.8004716 -1.8815062 -2.8895557 -2316.9457 0 772100 -2316.9457 -2316.9457 0.95594756 0.99821774 1.9096737 -0.040048798 -2316.9457 0 772200 -2316.9457 -2316.9457 -0.0083658848 -0.034131261 -0.023303297 0.032336904 -2316.9457 0 772300 -2316.9457 -2316.9457 0.0018011784 -0.0045911284 0.021962051 -0.011967387 -2316.9457 0 772400 -2316.9457 -2316.9457 3.3425614e-06 2.2323963e-05 -2.525868e-05 1.2962401e-05 -2316.9457 0 772498 -2316.9457 -2316.9457 1.6843612e-08 1.1995977e-07 1.464799e-08 -8.4076924e-08 -2316.9457 0 Loop time of 1.03534 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.94260742 -2316.94570261 -2316.94570261 Force two-norm initial, final = 3.4594 3.95791e-10 Force max component initial, final = 3.17276 1.29613e-10 Final line search alpha, max atom move = 1 1.29613e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7761 | 0.7761 | 0.7761 | 0.0 | 74.96 Neigh | 0.13285 | 0.13285 | 0.13285 | 0.0 | 12.83 Comm | 0.039707 | 0.039707 | 0.039707 | 0.0 | 3.84 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.06 Other | | 0.08596 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772498 -2317.3507 -2317.3507 -1870.2133 1243.7467 -1500.5658 -5353.8207 -2317.3507 0 772500 -2317.3514 -2317.3514 -823.99675 -1408.0789 -1008.4256 -55.485674 -2317.3514 0 772600 -2317.3616 -2317.3616 -162.24854 -193.96086 -9.8161466 -282.96863 -2317.3616 0 772700 -2317.3617 -2317.3617 3.8593828 -0.024156465 4.9624692 6.6398357 -2317.3617 0 772800 -2317.3617 -2317.3617 -1.8594345 -4.9004637 -4.6267322 3.9488923 -2317.3617 0 772900 -2317.3617 -2317.3617 0.61598248 0.74293226 -0.18304347 1.2880587 -2317.3617 0 773000 -2317.3617 -2317.3617 0.40282895 1.5086489 -0.30285682 0.0026947467 -2317.3617 0 773100 -2317.3617 -2317.3617 0.025686653 -0.0052648047 0.061016231 0.021308533 -2317.3617 0 773200 -2317.3617 -2317.3617 0.0016851378 0.00035220034 0.0019703854 0.0027328276 -2317.3617 0 773300 -2317.3617 -2317.3617 -3.8390965e-06 -4.078142e-06 -3.580491e-06 -3.8586564e-06 -2317.3617 0 773357 -2317.3617 -2317.3617 3.3038141e-07 5.25559e-08 3.3551072e-07 6.0307762e-07 -2317.3617 0 Loop time of 1.29291 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 = -2317.35068039 -2317.36167423 -2317.36167423 Force two-norm initial, final = 6.38957 7.92546e-10 Force max component initial, final = 5.78472 6.51628e-10 Final line search alpha, max atom move = 1 6.51628e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94197 | 0.94197 | 0.94197 | 0.0 | 72.86 Neigh | 0.19433 | 0.19433 | 0.19433 | 0.0 | 15.03 Comm | 0.05049 | 0.05049 | 0.05049 | 0.0 | 3.91 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.06 Other | | 0.1052 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 218 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773357 -2317.9408 -2317.9408 -2741.6393 1648.9976 -2211.9545 -7661.9611 -2317.9408 0 773400 -2317.9625 -2317.9625 -49.811012 -101.99434 -3.285793 -44.152902 -2317.9625 0 773500 -2317.9636 -2317.9636 -9.0757124 -142.85871 81.351391 34.280183 -2317.9636 0 773600 -2317.9637 -2317.9637 -7.0042211 1.564911 -35.232167 12.654593 -2317.9637 0 773700 -2317.9637 -2317.9637 1.7054968 2.7376256 -2.5084396 4.8873044 -2317.9637 0 773800 -2317.9637 -2317.9637 0.41936586 -3.695113 3.5902204 1.3629902 -2317.9637 0 773900 -2317.9637 -2317.9637 1.0065497 0.6486516 1.3340354 1.036962 -2317.9637 0 774000 -2317.9637 -2317.9637 0.42767974 0.40027818 0.39446295 0.48829809 -2317.9637 0 774100 -2317.9637 -2317.9637 -0.0036571251 -0.046868708 -0.032856791 0.068754124 -2317.9637 0 774200 -2317.9637 -2317.9637 -0.006380439 -0.024205955 0.024667924 -0.019603286 -2317.9637 0 774300 -2317.9637 -2317.9637 -6.3813475e-05 -5.5619784e-05 -7.2238856e-05 -6.3581786e-05 -2317.9637 0 774400 -2317.9637 -2317.9637 -2.5804319e-07 -2.4058008e-07 -1.3237338e-07 -4.0117609e-07 -2317.9637 0 774401 -2317.9637 -2317.9637 5.455462e-06 5.2359263e-06 5.0260982e-06 6.1043616e-06 -2317.9637 0 Loop time of 1.51814 on 1 procs for 1044 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.94075779 -2317.96366834 -2317.96366834 Force two-norm initial, final = 9.13351 1.04842e-08 Force max component initial, final = 8.27756 6.59498e-09 Final line search alpha, max atom move = 1 6.59498e-09 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1468 | 1.1468 | 1.1468 | 0.0 | 75.54 Neigh | 0.18582 | 0.18582 | 0.18582 | 0.0 | 12.24 Comm | 0.057725 | 0.057725 | 0.057725 | 0.0 | 3.80 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.06 Other | | 0.1267 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 208 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774401 -2318.6895 -2318.6895 -3469.874 2144.5764 -2939.6316 -9614.5668 -2318.6895 0 774500 -2318.7258 -2318.7258 -150.32901 -205.03829 -204.15699 -41.791736 -2318.7258 0 774600 -2318.726 -2318.726 9.7828115 15.699665 2.1448219 11.503948 -2318.726 0 774700 -2318.726 -2318.726 -0.99532517 0.35858269 -2.488508 -0.85605018 -2318.726 0 774800 -2318.726 -2318.726 1.2192259 2.8971295 0.46088169 0.29966651 -2318.726 0 774900 -2318.726 -2318.726 -0.02213896 -0.025108878 0.21846942 -0.25977742 -2318.726 0 775000 -2318.726 -2318.726 -0.037652333 0.15465495 -0.23743621 -0.030175741 -2318.726 0 775100 -2318.726 -2318.726 -0.040644758 -0.1585398 -0.045650415 0.082255942 -2318.726 0 775149 -2318.726 -2318.726 0.02959508 0.038174382 0.020416994 0.030193863 -2318.726 0 Loop time of 1.19241 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.68954045 -2318.72604117 -2318.72604117 Force two-norm initial, final = 11.5221 0.000104357 Force max component initial, final = 10.3851 4.12207e-05 Final line search alpha, max atom move = 1 4.12207e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85259 | 0.85259 | 0.85259 | 0.0 | 71.50 Neigh | 0.19442 | 0.19442 | 0.19442 | 0.0 | 16.30 Comm | 0.047336 | 0.047336 | 0.047336 | 0.0 | 3.97 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.06 Other | | 0.09722 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 218 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775149 -2319.5528 -2319.5528 -3878.0667 2725.8292 -3585.9736 -10774.056 -2319.5528 0 775200 -2319.5986 -2319.5986 295.8406 791.68441 388.26518 -292.42778 -2319.5986 0 775300 -2319.6004 -2319.6004 -55.323532 -168.14567 -38.210701 40.385779 -2319.6004 0 775400 -2319.6004 -2319.6004 2.507743 0.89764286 6.4013038 0.22428237 -2319.6004 0 775500 -2319.6004 -2319.6004 1.4682794 0.19045577 0.76697779 3.4474046 -2319.6004 0 775600 -2319.6004 -2319.6004 3.4640997 3.4284462 7.2364066 -0.27255367 -2319.6004 0 775700 -2319.6004 -2319.6004 0.030439081 0.010225671 0.043880693 0.037210881 -2319.6004 0 775800 -2319.6004 -2319.6004 0.001891155 -0.0058038258 0.0048268312 0.0066504596 -2319.6004 0 775801 -2319.6004 -2319.6004 -0.0098110693 -0.014074158 -0.00020129701 -0.015157753 -2319.6004 0 Loop time of 1.07843 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 = -2319.55280331 -2319.60043252 -2319.60043252 Force two-norm initial, final = 13.0859 2.28568e-05 Force max component initial, final = 11.6348 1.63695e-05 Final line search alpha, max atom move = 1 1.63695e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71471 | 0.71471 | 0.71471 | 0.0 | 66.27 Neigh | 0.23874 | 0.23874 | 0.23874 | 0.0 | 22.14 Comm | 0.044588 | 0.044588 | 0.044588 | 0.0 | 4.13 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.05 Other | | 0.07971 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 266 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775801 -2320.4505 -2320.4505 -3926.9966 3357.1105 -4174.0811 -10964.019 -2320.4505 0 775900 -2320.4999 -2320.4999 -33.212456 -18.707985 63.148909 -144.07829 -2320.4999 0 776000 -2320.5007 -2320.5007 -8.259358 -17.308469 0.082328527 -7.5519335 -2320.5007 0 776100 -2320.5007 -2320.5007 -1.4887523 -7.893773 14.411565 -10.984049 -2320.5007 0 776200 -2320.5007 -2320.5007 -1.3473411 -0.89566179 -5.2236398 2.0772783 -2320.5007 0 776300 -2320.5007 -2320.5007 0.25153071 0.32351294 0.10038853 0.33069065 -2320.5007 0 776400 -2320.5007 -2320.5007 -0.1465982 -0.30325679 0.026383629 -0.16292145 -2320.5007 0 776472 -2320.5007 -2320.5007 -0.021191765 0.0074858143 0.07758422 -0.14864533 -2320.5007 0 Loop time of 1.03802 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 = -2320.45046215 -2320.5006682 -2320.5006682 Force two-norm initial, final = 13.6526 0.000191871 Force max component initial, final = 11.8368 0.000160488 Final line search alpha, max atom move = 1 0.000160488 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73911 | 0.73911 | 0.73911 | 0.0 | 71.20 Neigh | 0.17374 | 0.17374 | 0.17374 | 0.0 | 16.74 Comm | 0.041813 | 0.041813 | 0.041813 | 0.0 | 4.03 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.05 Other | | 0.08271 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 194 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776472 -2321.2481 -2321.2481 -3410.5233 3955.4124 -4619.2531 -9567.7293 -2321.2481 0 776500 -2321.2826 -2321.2826 -1211.859 -798.71685 -1860.7255 -976.13464 -2321.2826 0 776600 -2321.2866 -2321.2866 24.338233 103.51983 -17.00809 -13.497039 -2321.2866 0 776700 -2321.2867 -2321.2867 -21.715171 -14.531472 -18.637735 -31.976306 -2321.2867 0 776800 -2321.2867 -2321.2867 0.34105358 1.1694345 0.89766156 -1.0439354 -2321.2867 0 776900 -2321.2867 -2321.2867 1.1113831 1.1526028 1.3579557 0.82359077 -2321.2867 0 777000 -2321.2867 -2321.2867 0.45464084 0.74034666 0.4169437 0.20663217 -2321.2867 0 777061 -2321.2867 -2321.2867 -0.1694607 -0.23640837 -0.24017007 -0.031803659 -2321.2867 0 Loop time of 0.966272 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 = -2321.24807491 -2321.28672849 -2321.28672849 Force two-norm initial, final = 12.6355 0.000514117 Force max component initial, final = 10.3266 0.000259201 Final line search alpha, max atom move = 1 0.000259201 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64923 | 0.64923 | 0.64923 | 0.0 | 67.19 Neigh | 0.2028 | 0.2028 | 0.2028 | 0.0 | 20.99 Comm | 0.040352 | 0.040352 | 0.040352 | 0.0 | 4.18 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.05 Other | | 0.07326 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 226 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777061 -2321.7508 -2321.7508 -2080.6762 4487.9163 -4782.5519 -5947.3931 -2321.7508 0 777100 -2321.7654 -2321.7654 145.17001 129.91409 195.27721 110.31872 -2321.7654 0 777200 -2321.7664 -2321.7664 -44.520398 9.1468787 -79.068943 -63.639129 -2321.7664 0 777300 -2321.7664 -2321.7664 -3.5730327 -4.6667738 -4.0745805 -1.9777438 -2321.7664 0 777400 -2321.7664 -2321.7664 -3.2283274 3.8282544 -6.1554577 -7.3577789 -2321.7664 0 777500 -2321.7664 -2321.7664 0.013023803 0.51640593 -0.13652258 -0.34081194 -2321.7664 0 777538 -2321.7664 -2321.7664 0.16044011 0.65200361 -0.024146382 -0.1465369 -2321.7664 0 Loop time of 0.760597 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.75077794 -2321.76640117 -2321.76640117 Force two-norm initial, final = 9.75557 0.000879549 Force max component initial, final = 6.41769 0.000703304 Final line search alpha, max atom move = 1 0.000703304 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52041 | 0.52041 | 0.52041 | 0.0 | 68.42 Neigh | 0.14927 | 0.14927 | 0.14927 | 0.0 | 19.63 Comm | 0.031561 | 0.031561 | 0.031561 | 0.0 | 4.15 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.06 Other | | 0.05884 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 168 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777538 -2321.738 -2321.738 171.94416 4850.4706 -4560.0997 225.46158 -2321.738 0 777600 -2321.7391 -2321.7391 -0.84718189 -0.30690175 -0.16378431 -2.0708596 -2321.7391 0 777700 -2321.7391 -2321.7391 -0.04276685 1.1647573 -1.0579959 -0.23506191 -2321.7391 0 777747 -2321.7391 -2321.7391 0.046478745 0.29267374 -0.52945217 0.37621467 -2321.7391 0 Loop time of 0.28572 on 1 procs for 209 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 = -2321.73798273 -2321.73906946 -2321.73906946 Force two-norm initial, final = 7.18745 0.000801433 Force max component initial, final = 5.23335 0.00057137 Final line search alpha, max atom move = 1 0.00057137 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22843 | 0.22843 | 0.22843 | 0.0 | 79.95 Neigh | 0.021297 | 0.021297 | 0.021297 | 0.0 | 7.45 Comm | 0.010532 | 0.010532 | 0.010532 | 0.0 | 3.69 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.06 Other | | 0.02525 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777747 -2321.0603 -2321.0603 3182.1133 4841.3506 -3870.1446 8575.134 -2321.0603 0 777800 -2321.0868 -2321.0868 -42.282774 -48.691944 -16.693347 -61.463032 -2321.0868 0 777900 -2321.0881 -2321.0881 7.0881418 26.424799 -9.2486638 4.0882898 -2321.0881 0 778000 -2321.0881 -2321.0881 -0.60932112 3.9419303 -0.057193325 -5.7127003 -2321.0881 0 778100 -2321.0881 -2321.0881 -3.920051 -5.6545087 0.67114589 -6.7767902 -2321.0881 0 778200 -2321.0881 -2321.0881 0.54795722 0.69720857 0.20851027 0.73815281 -2321.0881 0 778300 -2321.0881 -2321.0881 -0.058047875 -0.14828158 -0.053060495 0.027198446 -2321.0881 0 778400 -2321.0881 -2321.0881 -0.0018210282 0.0021691934 -0.0032942203 -0.0043380578 -2321.0881 0 778500 -2321.0881 -2321.0881 -0.0014857817 -0.0017167906 -0.0017972943 -0.00094326017 -2321.0881 0 778600 -2321.0881 -2321.0881 -4.551679e-07 -6.1795592e-07 -3.1845773e-07 -4.2909005e-07 -2321.0881 0 778700 -2321.0881 -2321.0881 -4.7335956e-09 -6.2780754e-08 -3.6017661e-08 8.4597628e-08 -2321.0881 0 778702 -2321.0881 -2321.0881 1.178479e-08 9.0714691e-08 4.5634993e-08 -1.0099532e-07 -2321.0881 0 Loop time of 1.39751 on 1 procs for 955 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.06033438 -2321.08811606 -2321.08811606 Force two-norm initial, final = 11.7552 1.58519e-10 Force max component initial, final = 9.25212 1.08963e-10 Final line search alpha, max atom move = 1 1.08963e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0391 | 1.0391 | 1.0391 | 0.0 | 74.35 Neigh | 0.18726 | 0.18726 | 0.18726 | 0.0 | 13.40 Comm | 0.054025 | 0.054025 | 0.054025 | 0.0 | 3.87 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.06 Other | | 0.1161 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 210 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778702 -2319.756 -2319.756 6069.0285 4244.9424 -2909.5391 16871.682 -2319.756 0 778800 -2319.8563 -2319.8563 -480.96133 -386.86128 -675.60497 -380.41774 -2319.8563 0 778900 -2319.8573 -2319.8573 -18.199295 -21.936908 -6.0947922 -26.566184 -2319.8573 0 779000 -2319.8573 -2319.8573 12.644639 24.841501 -14.021146 27.113563 -2319.8573 0 779100 -2319.8573 -2319.8573 2.9683632 -1.3671205 6.8720371 3.4001731 -2319.8573 0 779200 -2319.8573 -2319.8573 0.096471159 -1.4159165 1.1784125 0.52691745 -2319.8573 0 779300 -2319.8573 -2319.8573 0.071506743 0.020616263 -0.12565828 0.31956225 -2319.8573 0 779400 -2319.8573 -2319.8573 -0.04620627 -0.0075048523 -0.048220346 -0.082893612 -2319.8573 0 779443 -2319.8573 -2319.8573 -0.0050661825 0.013785798 -0.023037846 -0.0059464991 -2319.8573 0 Loop time of 1.19713 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.75603367 -2319.8572843 -2319.8572843 Force two-norm initial, final = 19.8389 3.1138e-05 Force max component initial, final = 18.2071 2.48728e-05 Final line search alpha, max atom move = 1 2.48728e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80972 | 0.80972 | 0.80972 | 0.0 | 67.64 Neigh | 0.24603 | 0.24603 | 0.24603 | 0.0 | 20.55 Comm | 0.049346 | 0.049346 | 0.049346 | 0.0 | 4.12 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.05 Other | | 0.09129 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 277 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779443 -2318.0414 -2318.0414 8312.2457 3244.3328 -1884.1287 23576.533 -2318.0414 0 779500 -2318.2222 -2318.2222 -111.36245 -9.5533382 -83.982146 -240.55188 -2318.2222 0 779600 -2318.228 -2318.228 -52.789255 19.709127 -54.074909 -124.00198 -2318.228 0 779700 -2318.2281 -2318.2281 -3.271102 4.9551642 -12.412028 -2.3564418 -2318.2281 0 779800 -2318.2281 -2318.2281 -8.9164789 -13.250346 -8.2998956 -5.1991954 -2318.2281 0 779900 -2318.2281 -2318.2281 -1.890051 0.067714577 -3.0146087 -2.7232589 -2318.2281 0 779999 -2318.2281 -2318.2281 0.011729289 -0.29631154 0.24814273 0.083356683 -2318.2281 0 Loop time of 0.893436 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.04137282 -2318.22807651 -2318.22807651 Force two-norm initial, final = 26.9046 0.000579988 Force max component initial, final = 25.4515 0.000320053 Final line search alpha, max atom move = 1 0.000320053 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60497 | 0.60497 | 0.60497 | 0.0 | 67.71 Neigh | 0.18302 | 0.18302 | 0.18302 | 0.0 | 20.48 Comm | 0.036907 | 0.036907 | 0.036907 | 0.0 | 4.13 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.05 Other | | 0.06795 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 206 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779999 -2316.1817 -2316.1817 9422.2551 1982.8895 -1068.1048 27351.981 -2316.1817 0 780000 -2316.1946 -2316.1946 -5972.7646 -6660.2786 -7248.0674 -4009.948 -2316.1946 0 780100 -2316.4184 -2316.4184 -550.36661 1022.8428 -1406.4968 -1267.4459 -2316.4184 0 780200 -2316.4208 -2316.4208 21.837787 -11.576476 9.4302967 67.659541 -2316.4208 0 780300 -2316.421 -2316.421 -17.349586 -45.193546 -17.065074 10.209862 -2316.421 0 780400 -2316.421 -2316.421 2.2553375 10.86812 -6.38774 2.2856325 -2316.421 0 780500 -2316.421 -2316.421 -0.46112138 -0.069011667 0.23244559 -1.5467981 -2316.421 0 780534 -2316.421 -2316.421 -0.24787962 -0.37852209 -0.53863096 0.17351418 -2316.421 0 Loop time of 0.929719 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.18172552 -2316.42101963 -2316.42101963 Force two-norm initial, final = 30.9301 0.000973521 Force max component initial, final = 29.5416 0.00058207 Final line search alpha, max atom move = 1 0.00058207 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5826 | 0.5826 | 0.5826 | 0.0 | 62.66 Neigh | 0.24021 | 0.24021 | 0.24021 | 0.0 | 25.84 Comm | 0.040195 | 0.040195 | 0.040195 | 0.0 | 4.32 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.05 Other | | 0.06616 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 270 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780534 -2314.3625 -2314.3625 9545.6651 761.81408 -483.36869 28358.55 -2314.3625 0 780600 -2314.6057 -2314.6057 -2186.5492 -328.18038 -2257.1837 -3974.2835 -2314.6057 0 780700 -2314.6122 -2314.6122 -30.503833 -92.823967 -22.051996 23.364464 -2314.6122 0 780800 -2314.6123 -2314.6123 41.760752 41.907676 -29.588359 112.96294 -2314.6123 0 780900 -2314.6123 -2314.6123 -9.155238 -2.8548527 -10.862175 -13.748687 -2314.6123 0 781000 -2314.6123 -2314.6123 -2.4413501 -3.9792186 -1.4229747 -1.9218568 -2314.6123 0 781100 -2314.6123 -2314.6123 -0.21167849 -0.62993533 -0.072690265 0.067590132 -2314.6123 0 781200 -2314.6123 -2314.6123 0.051347247 -0.017547468 0.12045552 0.051133692 -2314.6123 0 781300 -2314.6123 -2314.6123 0.0013572278 0.0015344367 0.0021403559 0.0003968909 -2314.6123 0 781400 -2314.6123 -2314.6123 9.6004588e-06 -1.2111243e-05 4.6388297e-05 -5.4756776e-06 -2314.6123 0 781480 -2314.6123 -2314.6123 1.5032615e-07 9.6267238e-09 4.4946788e-07 -8.1161389e-09 -2314.6123 0 Loop time of 1.41973 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.36254607 -2314.61233525 -2314.61233525 Force two-norm initial, final = 31.9603 8.51648e-10 Force max component initial, final = 30.6461 4.85991e-10 Final line search alpha, max atom move = 1 4.85991e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.027 | 1.027 | 1.027 | 0.0 | 72.34 Neigh | 0.21831 | 0.21831 | 0.21831 | 0.0 | 15.38 Comm | 0.05705 | 0.05705 | 0.05705 | 0.0 | 4.02 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.05 Other | | 0.1164 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 245 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781480 -2312.6878 -2312.6878 9039.0251 -63.989126 -151.69016 27332.755 -2312.6878 0 781500 -2312.8917 -2312.8917 -1032.9292 2046.1946 851.81463 -5996.7968 -2312.8917 0 781600 -2312.9165 -2312.9165 166.40352 247.37957 124.89724 126.93374 -2312.9165 0 781700 -2312.9172 -2312.9172 9.9599424 9.4150424 12.506434 7.9583511 -2312.9172 0 781800 -2312.9172 -2312.9172 -8.8559185 -13.346851 -5.5552604 -7.6656444 -2312.9172 0 781900 -2312.9172 -2312.9172 -0.10530712 0.70104236 2.2372417 -3.2542054 -2312.9172 0 782000 -2312.9172 -2312.9172 0.26200765 -0.34695192 0.48244002 0.65053485 -2312.9172 0 782060 -2312.9172 -2312.9172 0.024784762 -0.34153532 1.0431763 -0.62728672 -2312.9172 0 Loop time of 0.98308 on 1 procs for 580 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 = -2312.68783343 -2312.91720435 -2312.91720435 Force two-norm initial, final = 30.771 0.00137837 Force max component initial, final = 29.5552 0.0011286 Final line search alpha, max atom move = 1 0.0011286 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62915 | 0.62915 | 0.62915 | 0.0 | 64.00 Neigh | 0.23894 | 0.23894 | 0.23894 | 0.0 | 24.31 Comm | 0.042094 | 0.042094 | 0.042094 | 0.0 | 4.28 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.05 Other | | 0.07226 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 269 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782060 -2311.2004 -2311.2004 8184.7285 -633.72652 25.350938 25162.561 -2311.2004 0 782100 -2311.3799 -2311.3799 147.19809 -178.89976 -894.79923 1515.2933 -2311.3799 0 782200 -2311.3922 -2311.3922 35.065366 -139.38593 140.0785 104.50353 -2311.3922 0 782300 -2311.3925 -2311.3925 3.8637721 11.706705 -2.8404443 2.7250554 -2311.3925 0 782400 -2311.3926 -2311.3926 -6.4360008 -8.0858373 -7.7606369 -3.461528 -2311.3926 0 782500 -2311.3926 -2311.3926 0.054300408 0.058465648 0.062877876 0.0415577 -2311.3926 0 782571 -2311.3926 -2311.3926 0.0030462564 0.0029397763 -0.0082696358 0.014468629 -2311.3926 0 Loop time of 0.855284 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.2004157 -2311.39255923 -2311.39255923 Force two-norm initial, final = 28.314 3.11833e-05 Force max component initial, final = 27.2247 1.56539e-05 Final line search alpha, max atom move = 1 1.56539e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5623 | 0.5623 | 0.5623 | 0.0 | 65.74 Neigh | 0.1927 | 0.1927 | 0.1927 | 0.0 | 22.53 Comm | 0.035689 | 0.035689 | 0.035689 | 0.0 | 4.17 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.05 Other | | 0.06405 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 Neighbor list builds = 214 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782571 -2311.156 -2311.156 1164.0517 290.16621 -374.38037 3576.3694 -2311.156 0 782600 -2311.1599 -2311.1599 -75.59631 43.417141 -313.41189 43.205818 -2311.1599 0 782700 -2311.1603 -2311.1603 -101.1811 -177.07249 5.4645175 -131.93534 -2311.1603 0 782800 -2311.1604 -2311.1604 2.4998033 9.8475845 4.4173999 -6.7655743 -2311.1604 0 782900 -2311.1604 -2311.1604 1.0925798 2.1222741 0.84681211 0.30865313 -2311.1604 0 783000 -2311.1604 -2311.1604 1.5367555 3.4781568 -1.941848 3.0739577 -2311.1604 0 783100 -2311.1604 -2311.1604 -0.033524935 -0.13400056 -0.49733325 0.530759 -2311.1604 0 783200 -2311.1604 -2311.1604 -0.10647832 -0.15550119 -0.40271939 0.23878561 -2311.1604 0 783300 -2311.1604 -2311.1604 -0.00018482356 0.0017850535 -0.0021542134 -0.00018531088 -2311.1604 0 783400 -2311.1604 -2311.1604 -2.679519e-05 -6.5749835e-05 -2.7003776e-05 1.2368039e-05 -2311.1604 0 783468 -2311.1604 -2311.1604 2.6334757e-07 4.0953769e-07 8.5608776e-09 3.7194415e-07 -2311.1604 0 Loop time of 1.27925 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.1560326 -2311.16038221 -2311.16038221 Force two-norm initial, final = 4.05396 6.50072e-10 Force max component initial, final = 3.87162 4.43385e-10 Final line search alpha, max atom move = 1 4.43385e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98229 | 0.98229 | 0.98229 | 0.0 | 76.79 Neigh | 0.1371 | 0.1371 | 0.1371 | 0.0 | 10.72 Comm | 0.048796 | 0.048796 | 0.048796 | 0.0 | 3.81 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.06 Other | | 0.1101 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 154 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 : 783468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783468 -2309.6816 -2309.6816 7250.6452 -789.89535 53.565715 22488.265 -2309.6816 0 783500 -2309.822 -2309.822 227.2632 252.89178 764.95245 -336.05463 -2309.822 0 783600 -2309.8339 -2309.8339 -83.539465 -105.9014 44.410473 -189.12747 -2309.8339 0 783700 -2309.834 -2309.834 -34.058862 -24.893635 -15.582523 -61.700426 -2309.834 0 783800 -2309.834 -2309.834 -8.6758231 -5.3787324 -6.4607306 -14.188006 -2309.834 0 783900 -2309.834 -2309.834 3.4337692 2.6746438 3.6418549 3.984809 -2309.834 0 784000 -2309.834 -2309.834 -0.16506506 -0.11310001 0.0099722179 -0.3920674 -2309.834 0 784100 -2309.834 -2309.834 -0.11327948 -0.0958657 -0.017724307 -0.22624844 -2309.834 0 784200 -2309.834 -2309.834 0.1390949 0.57922056 0.11654959 -0.27848544 -2309.834 0 784300 -2309.834 -2309.834 0.0053158823 0.010293998 0.0046287162 0.0010249324 -2309.834 0 784329 -2309.834 -2309.834 -0.0021793059 0.011006951 -0.010963245 -0.006581624 -2309.834 0 Loop time of 1.33724 on 1 procs for 861 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.68157768 -2309.83400145 -2309.83400145 Force two-norm initial, final = 25.2903 1.83709e-05 Force max component initial, final = 24.347 1.19236e-05 Final line search alpha, max atom move = 1 1.19236e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94028 | 0.94028 | 0.94028 | 0.0 | 70.32 Neigh | 0.23562 | 0.23562 | 0.23562 | 0.0 | 17.62 Comm | 0.054446 | 0.054446 | 0.054446 | 0.0 | 4.07 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.06 Other | | 0.106 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59560 ave 59560 max 59560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59560 Ave neighs/atom = 513.448 Neighbor list builds = 264 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784329 -2308.5982 -2308.5982 6079.1971 -1068.0617 118.59001 19187.063 -2308.5982 0 784400 -2308.7089 -2308.7089 -326.42761 -1941.0564 270.63269 691.14086 -2308.7089 0 784500 -2308.7105 -2308.7105 -10.07857 -22.263475 48.34334 -56.315575 -2308.7105 0 784600 -2308.7106 -2308.7106 3.2345134 7.0374613 -13.026597 15.692676 -2308.7106 0 784700 -2308.7106 -2308.7106 -2.2671729 6.06564 -1.4905623 -11.376596 -2308.7106 0 784800 -2308.7106 -2308.7106 0.9785142 0.79943418 0.41554183 1.7205666 -2308.7106 0 784900 -2308.7106 -2308.7106 -0.1691148 -0.9946 -0.50933866 0.99659426 -2308.7106 0 785000 -2308.7106 -2308.7106 -0.27690408 -0.29103293 -0.38878531 -0.15089399 -2308.7106 0 785100 -2308.7106 -2308.7106 -0.083694533 -0.079705759 -0.087878786 -0.083499054 -2308.7106 0 785200 -2308.7106 -2308.7106 -0.00037264298 -0.00081630643 -0.0023979422 0.0020963197 -2308.7106 0 785239 -2308.7106 -2308.7106 0.0010667722 0.0010314888 0.00074886217 0.0014199657 -2308.7106 0 Loop time of 1.38511 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 = -2308.59821024 -2308.71055644 -2308.71055644 Force two-norm initial, final = 21.5937 2.07118e-06 Force max component initial, final = 20.7836 1.53812e-06 Final line search alpha, max atom move = 1 1.53812e-06 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99968 | 0.99968 | 0.99968 | 0.0 | 72.17 Neigh | 0.21841 | 0.21841 | 0.21841 | 0.0 | 15.77 Comm | 0.054428 | 0.054428 | 0.054428 | 0.0 | 3.93 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.06 Other | | 0.1116 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 243 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785239 -2307.7046 -2307.7046 4936.9416 -1157.1908 57.671755 15910.344 -2307.7046 0 785300 -2307.7811 -2307.7811 -941.35771 -163.44648 -666.5635 -1994.0632 -2307.7811 0 785400 -2307.783 -2307.783 75.351338 252.15611 80.4124 -106.5145 -2307.783 0 785500 -2307.783 -2307.783 -8.5566515 -4.9598715 8.9148955 -29.624979 -2307.783 0 785600 -2307.783 -2307.783 -6.1896549 1.5207671 -11.918313 -8.1714189 -2307.783 0 785700 -2307.783 -2307.783 0.74884937 -0.30377602 2.2314939 0.31883021 -2307.783 0 785800 -2307.783 -2307.783 1.1422025 0.95492536 1.1170493 1.3546327 -2307.783 0 785900 -2307.783 -2307.783 1.1882259 0.51512369 1.7333566 1.3161975 -2307.783 0 786000 -2307.783 -2307.783 -0.13716869 0.15632728 -1.3732281 0.8053947 -2307.783 0 786094 -2307.783 -2307.783 -0.18748871 -0.089316265 -0.25976844 -0.21338143 -2307.783 0 Loop time of 1.31048 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.70464866 -2307.78299334 -2307.78299334 Force two-norm initial, final = 17.9207 0.000391745 Force max component initial, final = 17.242 0.000281605 Final line search alpha, max atom move = 1 0.000281605 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98274 | 0.98274 | 0.98274 | 0.0 | 74.99 Neigh | 0.17423 | 0.17423 | 0.17423 | 0.0 | 13.30 Comm | 0.048894 | 0.048894 | 0.048894 | 0.0 | 3.73 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.06 Other | | 0.1037 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 194 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786094 -2306.9914 -2306.9914 3928.9686 -1030.9447 70.887214 12746.963 -2306.9914 0 786100 -2307.0244 -2307.0244 -559.50186 -413.85866 243.86135 -1508.5083 -2307.0244 0 786200 -2307.0422 -2307.0422 -113.33362 -70.023626 -165.13187 -104.84535 -2307.0422 0 786300 -2307.0423 -2307.0423 -15.784745 -2.9121586 -40.80822 -3.6338562 -2307.0423 0 786400 -2307.0424 -2307.0424 -0.63448582 -3.5630527 0.90822851 0.75136673 -2307.0424 0 786500 -2307.0424 -2307.0424 -4.9680849 -8.600041 16.894462 -23.198676 -2307.0424 0 786600 -2307.0424 -2307.0424 0.043352483 -0.26406889 0.42895288 -0.034826544 -2307.0424 0 786700 -2307.0424 -2307.0424 -0.043311408 -0.0386257 -0.038528649 -0.052779876 -2307.0424 0 786800 -2307.0424 -2307.0424 0.029673844 0.028269915 0.030697223 0.030054394 -2307.0424 0 786900 -2307.0424 -2307.0424 2.3183019e-05 2.5453849e-05 1.8867597e-05 2.5227611e-05 -2307.0424 0 786969 -2307.0424 -2307.0424 1.1493203e-06 8.0312342e-07 7.8786555e-07 1.856972e-06 -2307.0424 0 Loop time of 1.30459 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 = -2306.99142211 -2307.04235627 -2307.04235627 Force two-norm initial, final = 14.3628 2.40039e-09 Force max component initial, final = 13.8191 2.01317e-09 Final line search alpha, max atom move = 1 2.01317e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95926 | 0.95926 | 0.95926 | 0.0 | 73.53 Neigh | 0.18724 | 0.18724 | 0.18724 | 0.0 | 14.35 Comm | 0.050631 | 0.050631 | 0.050631 | 0.0 | 3.88 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.06 Other | | 0.1065 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 208 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786969 -2306.4495 -2306.4495 2922.4093 -939.45073 81.902868 9624.7759 -2306.4495 0 787000 -2306.4771 -2306.4771 -772.43918 -1326.8383 -138.36655 -852.11266 -2306.4771 0 787100 -2306.4791 -2306.4791 -65.464001 -102.37938 -139.45951 45.446886 -2306.4791 0 787200 -2306.4791 -2306.4791 1.8060454 12.970028 25.57585 -33.127741 -2306.4791 0 787300 -2306.4791 -2306.4791 -2.6262365 -4.5460218 -2.0846476 -1.2480401 -2306.4791 0 787400 -2306.4791 -2306.4791 0.51922907 0.57117899 -0.27923275 1.265741 -2306.4791 0 787411 -2306.4791 -2306.4791 0.033396352 0.041373826 -0.15646521 0.21528044 -2306.4791 0 Loop time of 0.717812 on 1 procs for 442 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.44945247 -2306.47913885 -2306.47913885 Force two-norm initial, final = 10.8624 0.000431671 Force max component initial, final = 10.4376 0.000233461 Final line search alpha, max atom move = 1 0.000233461 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48393 | 0.48393 | 0.48393 | 0.0 | 67.42 Neigh | 0.14997 | 0.14997 | 0.14997 | 0.0 | 20.89 Comm | 0.029373 | 0.029373 | 0.029373 | 0.0 | 4.09 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.05 Other | | 0.05405 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 166 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 : 787411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787411 -2306.0706 -2306.0706 2053.4938 -627.15206 34.499284 6753.1341 -2306.0706 0 787500 -2306.0852 -2306.0852 -70.949937 3.4239823 -14.940758 -201.33303 -2306.0852 0 787600 -2306.0853 -2306.0853 1.4718972 1.5497001 0.47145282 2.3945387 -2306.0853 0 787700 -2306.0853 -2306.0853 -6.1711301 -11.003739 1.7307399 -9.2403917 -2306.0853 0 787800 -2306.0853 -2306.0853 -0.70912686 -0.59873866 -0.61687217 -0.91176974 -2306.0853 0 787900 -2306.0853 -2306.0853 -0.027655749 -0.096566043 0.0017158033 0.011882993 -2306.0853 0 788000 -2306.0853 -2306.0853 -0.0041764502 0.012817854 -0.015449573 -0.0098976315 -2306.0853 0 788030 -2306.0853 -2306.0853 0.0056501647 0.0043396801 0.0011981839 0.01141263 -2306.0853 0 Loop time of 0.939604 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 = -2306.07062629 -2306.08534523 -2306.08534523 Force two-norm initial, final = 7.61384 1.34252e-05 Force max component initial, final = 7.32515 1.23794e-05 Final line search alpha, max atom move = 1 1.23794e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67888 | 0.67888 | 0.67888 | 0.0 | 72.25 Neigh | 0.14619 | 0.14619 | 0.14619 | 0.0 | 15.56 Comm | 0.037398 | 0.037398 | 0.037398 | 0.0 | 3.98 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.06 Other | | 0.07649 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 163 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788030 -2305.8501 -2305.8501 1157.0838 -406.87933 16.734201 3861.3966 -2305.8501 0 788100 -2305.8551 -2305.8551 -17.172751 -24.544747 -200.01442 173.04091 -2305.8551 0 788200 -2305.8552 -2305.8552 -2.4594892 -2.4365321 -1.2926998 -3.6492357 -2305.8552 0 788300 -2305.8552 -2305.8552 -0.14906483 -0.85630417 0.99365352 -0.58454383 -2305.8552 0 788400 -2305.8552 -2305.8552 -0.28868164 -0.42565536 0.07355798 -0.51394755 -2305.8552 0 788500 -2305.8552 -2305.8552 -0.038266778 -0.063923432 -0.022389646 -0.028487257 -2305.8552 0 788600 -2305.8552 -2305.8552 0.0183794 0.015645002 0.025335354 0.014157844 -2305.8552 0 788640 -2305.8552 -2305.8552 1.317768e-05 -0.0017994437 0.00060609924 0.0012328775 -2305.8552 0 Loop time of 0.917737 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.85014704 -2305.8551703 -2305.8551703 Force two-norm initial, final = 4.36184 2.94398e-06 Force max component initial, final = 4.1892 1.95242e-06 Final line search alpha, max atom move = 1 1.95242e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66992 | 0.66992 | 0.66992 | 0.0 | 73.00 Neigh | 0.13612 | 0.13612 | 0.13612 | 0.0 | 14.83 Comm | 0.036284 | 0.036284 | 0.036284 | 0.0 | 3.95 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.06 Other | | 0.07478 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 152 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 : 788640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788640 -2305.7852 -2305.7852 432.76972 56.785835 6.1245068 1235.3988 -2305.7852 0 788700 -2305.7856 -2305.7856 13.667347 35.436973 3.6094386 1.9556279 -2305.7856 0 788800 -2305.7856 -2305.7856 -1.216543 -2.3708766 -0.260268 -1.0184844 -2305.7856 0 788900 -2305.7856 -2305.7856 0.2315839 -0.17407144 0.8969675 -0.02814436 -2305.7856 0 789000 -2305.7856 -2305.7856 0.098224935 0.39068229 -0.10241799 0.0064105072 -2305.7856 0 789100 -2305.7856 -2305.7856 -0.018328309 -0.035605235 0.020168668 -0.03954836 -2305.7856 0 789200 -2305.7856 -2305.7856 9.5840482e-05 -0.00044750879 -0.00054586734 0.0012808976 -2305.7856 0 789300 -2305.7856 -2305.7856 0.00016567861 0.0010191748 0.00010521977 -0.00062735876 -2305.7856 0 789400 -2305.7856 -2305.7856 3.8450522e-06 4.3370442e-06 3.7507949e-06 3.4473175e-06 -2305.7856 0 789482 -2305.7856 -2305.7856 6.7485744e-09 -5.1391989e-09 6.4028781e-09 1.8982044e-08 -2305.7856 0 Loop time of 1.16649 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 = -2305.78515741 -2305.78564778 -2305.78564778 Force two-norm initial, final = 1.3857 4.27535e-11 Force max component initial, final = 1.34041 2.05956e-11 Final line search alpha, max atom move = 1 2.05956e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94071 | 0.94071 | 0.94071 | 0.0 | 80.64 Neigh | 0.079522 | 0.079522 | 0.079522 | 0.0 | 6.82 Comm | 0.042392 | 0.042392 | 0.042392 | 0.0 | 3.63 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.06 Other | | 0.103 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 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 : 789482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789482 -2305.8742 -2305.8742 -403.3116 164.30418 26.772571 -1401.0116 -2305.8742 0 789500 -2305.8748 -2305.8748 77.738524 126.35197 -220.02036 326.88397 -2305.8748 0 789600 -2305.8749 -2305.8749 -11.676115 -7.7187604 -19.265985 -8.0436005 -2305.8749 0 789700 -2305.8749 -2305.8749 -2.0184939 -0.45263436 -4.4320869 -1.1707605 -2305.8749 0 789800 -2305.8749 -2305.8749 0.07522201 -4.3377793 0.98540057 3.5780448 -2305.8749 0 789900 -2305.8749 -2305.8749 -0.049545071 -0.18461464 -0.34558553 0.38156495 -2305.8749 0 790000 -2305.8749 -2305.8749 -0.1313849 0.035265505 -0.15488467 -0.27453555 -2305.8749 0 790100 -2305.8749 -2305.8749 0.021396548 0.017098637 0.026354028 0.020736978 -2305.8749 0 790119 -2305.8749 -2305.8749 0.0098531982 0.0078565485 0.016084573 0.0056184735 -2305.8749 0 Loop time of 0.957918 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.87419097 -2305.87490201 -2305.87490201 Force two-norm initial, final = 1.58809 2.6629e-05 Force max component initial, final = 1.52015 1.74518e-05 Final line search alpha, max atom move = 1 1.74518e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71625 | 0.71625 | 0.71625 | 0.0 | 74.77 Neigh | 0.12588 | 0.12588 | 0.12588 | 0.0 | 13.14 Comm | 0.036614 | 0.036614 | 0.036614 | 0.0 | 3.82 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.06 Other | | 0.07848 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790119 -2306.118 -2306.118 -1255.821 360.03694 -48.109576 -4079.3904 -2306.118 0 790200 -2306.1237 -2306.1237 80.245582 108.86331 233.53692 -101.66348 -2306.1237 0 790300 -2306.1238 -2306.1238 -1.6805898 -8.3433622 -4.5997935 7.9013862 -2306.1238 0 790400 -2306.1238 -2306.1238 4.2588671 8.3845222 2.9426636 1.4494157 -2306.1238 0 790500 -2306.1238 -2306.1238 -0.70802476 -2.8500899 -0.64656594 1.3725816 -2306.1238 0 790600 -2306.1238 -2306.1238 0.075525845 0.32221981 -0.86983656 0.77419429 -2306.1238 0 790700 -2306.1238 -2306.1238 0.16515705 -0.039363307 0.1179309 0.41690356 -2306.1238 0 790749 -2306.1238 -2306.1238 0.034516802 0.27222601 -0.16871399 3.8384698e-05 -2306.1238 0 Loop time of 0.97798 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.11801573 -2306.12375697 -2306.12375697 Force two-norm initial, final = 4.59626 0.000508168 Force max component initial, final = 4.42614 0.00029533 Final line search alpha, max atom move = 1 0.00029533 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70477 | 0.70477 | 0.70477 | 0.0 | 72.06 Neigh | 0.15821 | 0.15821 | 0.15821 | 0.0 | 16.18 Comm | 0.037886 | 0.037886 | 0.037886 | 0.0 | 3.87 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.06 Other | | 0.07644 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790749 -2306.5204 -2306.5204 -2064.8108 512.38256 -74.496909 -6632.3181 -2306.5204 0 790800 -2306.5353 -2306.5353 -74.273799 -72.56989 -91.265596 -58.985912 -2306.5353 0 790900 -2306.5358 -2306.5358 -12.052987 55.638734 -82.152871 -9.6448234 -2306.5358 0 791000 -2306.5359 -2306.5359 6.7152521 11.669199 1.7239531 6.7526041 -2306.5359 0 791100 -2306.5359 -2306.5359 0.29819477 0.284862 0.30387769 0.30584462 -2306.5359 0 791200 -2306.5359 -2306.5359 -0.00062185568 -0.00016074533 0.0039356759 -0.0056404976 -2306.5359 0 791300 -2306.5359 -2306.5359 -4.8470094e-05 -0.00011594673 -1.5024042e-05 -1.4439509e-05 -2306.5359 0 791372 -2306.5359 -2306.5359 2.8304291e-05 3.9825258e-05 8.5036767e-06 3.6583937e-05 -2306.5359 0 Loop time of 0.962756 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.52039271 -2306.53590503 -2306.53590503 Force two-norm initial, final = 7.46697 5.96904e-08 Force max component initial, final = 7.19527 4.31972e-08 Final line search alpha, max atom move = 1 4.31972e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69548 | 0.69548 | 0.69548 | 0.0 | 72.24 Neigh | 0.1537 | 0.1537 | 0.1537 | 0.0 | 15.96 Comm | 0.037233 | 0.037233 | 0.037233 | 0.0 | 3.87 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.05 Other | | 0.0757 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 170 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791372 -2307.0881 -2307.0881 -2752.326 821.1583 -37.296021 -9040.8403 -2307.0881 0 791400 -2307.1151 -2307.1151 15.180753 -156.23318 -126.37937 328.15482 -2307.1151 0 791500 -2307.1178 -2307.1178 -58.427853 -28.046873 -52.135338 -95.101349 -2307.1178 0 791600 -2307.1179 -2307.1179 -4.3269755 -5.324604 -1.9058943 -5.750428 -2307.1179 0 791700 -2307.1179 -2307.1179 -1.6963448 -10.243872 2.7400892 2.4147489 -2307.1179 0 791800 -2307.1179 -2307.1179 0.89446716 1.2964609 1.3774523 0.0094883504 -2307.1179 0 791900 -2307.1179 -2307.1179 0.068919186 0.083765306 -0.21555529 0.33854754 -2307.1179 0 792000 -2307.1179 -2307.1179 -0.03549012 -0.044924783 0.38922466 -0.45077024 -2307.1179 0 792100 -2307.1179 -2307.1179 0.022298555 -0.033448096 0.14321649 -0.042872729 -2307.1179 0 792200 -2307.1179 -2307.1179 0.0079387755 0.012900771 0.0047936135 0.0061219423 -2307.1179 0 792300 -2307.1179 -2307.1179 -3.0435677e-05 0.0002637704 -0.00059590471 0.00024082729 -2307.1179 0 792400 -2307.1179 -2307.1179 -1.9183261e-07 1.0348073e-06 7.8420149e-07 -2.3945066e-06 -2307.1179 0 792491 -2307.1179 -2307.1179 -1.9204249e-07 3.5591815e-09 -1.8210462e-08 -5.614762e-07 -2307.1179 0 Loop time of 1.61681 on 1 procs for 1119 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.08807738 -2307.11786594 -2307.11786594 Force two-norm initial, final = 10.1964 8.97144e-10 Force max component initial, final = 9.80643 6.09021e-10 Final line search alpha, max atom move = 1 6.09021e-10 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2519 | 1.2519 | 1.2519 | 0.0 | 77.43 Neigh | 0.16822 | 0.16822 | 0.16822 | 0.0 | 10.40 Comm | 0.059783 | 0.059783 | 0.059783 | 0.0 | 3.70 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.06 Other | | 0.1358 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 186 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792491 -2307.8292 -2307.8292 -3616.0972 847.76687 -122.254 -11573.805 -2307.8292 0 792500 -2307.863 -2307.863 2489.3474 694.76815 5039.4111 1733.8629 -2307.863 0 792600 -2307.8786 -2307.8786 26.609958 98.298244 -11.435814 -7.0325576 -2307.8786 0 792700 -2307.8786 -2307.8786 -19.372875 -19.810621 -31.658114 -6.649891 -2307.8786 0 792800 -2307.8786 -2307.8786 -4.9775952 0.2165629 -5.131726 -10.017622 -2307.8786 0 792900 -2307.8786 -2307.8786 0.20177171 -0.90440951 1.5962102 -0.086485572 -2307.8786 0 793000 -2307.8786 -2307.8786 -0.27330221 -1.2066267 0.72851629 -0.34179619 -2307.8786 0 793100 -2307.8786 -2307.8786 -0.22575924 0.25127264 0.030405059 -0.95895543 -2307.8786 0 793200 -2307.8786 -2307.8786 0.028757041 -0.014546673 0.086925807 0.01389199 -2307.8786 0 793300 -2307.8786 -2307.8786 0.00064588066 -0.0032820962 -0.0017742956 0.0069940337 -2307.8786 0 793380 -2307.8786 -2307.8786 -0.0063061167 -0.017525396 -0.0073618255 0.0059688719 -2307.8786 0 Loop time of 1.32276 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.82920839 -2307.87863806 -2307.87863806 Force two-norm initial, final = 13.033 2.16407e-05 Force max component initial, final = 12.5508 1.89981e-05 Final line search alpha, max atom move = 1 1.89981e-05 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99373 | 0.99373 | 0.99373 | 0.0 | 75.13 Neigh | 0.16984 | 0.16984 | 0.16984 | 0.0 | 12.84 Comm | 0.050147 | 0.050147 | 0.050147 | 0.0 | 3.79 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.06 Other | | 0.1081 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 188 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793380 -2308.7526 -2308.7526 -4465.2654 875.01065 -191.69762 -14079.109 -2308.7526 0 793400 -2308.8152 -2308.8152 323.91619 978.85163 -498.66329 491.56024 -2308.8152 0 793500 -2308.8267 -2308.8267 51.631855 -241.01259 56.181853 339.7263 -2308.8267 0 793600 -2308.8269 -2308.8269 6.4299803 -13.38197 28.205609 4.4663012 -2308.8269 0 793700 -2308.8269 -2308.8269 2.2871286 4.6626573 1.2008151 0.99791344 -2308.8269 0 793800 -2308.8269 -2308.8269 -0.67870076 -0.90091195 -0.63495202 -0.50023832 -2308.8269 0 793900 -2308.8269 -2308.8269 0.025390269 0.21962924 -0.043792718 -0.099665717 -2308.8269 0 794000 -2308.8269 -2308.8269 0.00034258692 -0.0014561003 0.00079813381 0.0016857272 -2308.8269 0 794100 -2308.8269 -2308.8269 4.6119945e-08 -5.3616702e-06 4.419605e-06 1.080425e-06 -2308.8269 0 794200 -2308.8269 -2308.8269 1.0616966e-06 1.0327589e-06 7.6552385e-07 1.3868069e-06 -2308.8269 0 794264 -2308.8269 -2308.8269 -2.160606e-07 -1.4544821e-07 -4.6031695e-07 -4.2416654e-08 -2308.8269 0 Loop time of 1.33897 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 = -2308.75263405 -2308.82688911 -2308.82688911 Force two-norm initial, final = 15.8418 5.32329e-10 Force max component initial, final = 15.2627 4.9884e-10 Final line search alpha, max atom move = 1 4.9884e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98788 | 0.98788 | 0.98788 | 0.0 | 73.78 Neigh | 0.19157 | 0.19157 | 0.19157 | 0.0 | 14.31 Comm | 0.05123 | 0.05123 | 0.05123 | 0.0 | 3.83 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.05 Other | | 0.1074 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59478 ave 59478 max 59478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59478 Ave neighs/atom = 512.741 Neighbor list builds = 211 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794264 -2309.8683 -2309.8683 -5228.8646 842.39733 -107.5657 -16421.426 -2309.8683 0 794300 -2309.9638 -2309.9638 328.74057 450.55035 495.97364 39.69771 -2309.9638 0 794400 -2309.9712 -2309.9712 63.287936 177.85822 -77.724999 89.730583 -2309.9712 0 794500 -2309.9718 -2309.9718 2.9225963 3.6549914 0.59008944 4.5227081 -2309.9718 0 794600 -2309.9718 -2309.9718 -22.789903 -53.46045 17.558703 -32.467964 -2309.9718 0 794700 -2309.9718 -2309.9718 -0.37852411 -0.22064807 -0.20773603 -0.70718825 -2309.9718 0 794792 -2309.9718 -2309.9718 -0.28321502 -0.47297292 -0.96035065 0.58367852 -2309.9718 0 Loop time of 0.888736 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 = -2309.86829706 -2309.97181005 -2309.97181005 Force two-norm initial, final = 18.4722 0.00145301 Force max component initial, final = 17.7949 0.00104025 Final line search alpha, max atom move = 1 0.00104025 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59078 | 0.59078 | 0.59078 | 0.0 | 66.47 Neigh | 0.1953 | 0.1953 | 0.1953 | 0.0 | 21.97 Comm | 0.036781 | 0.036781 | 0.036781 | 0.0 | 4.14 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.05 Other | | 0.06531 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 215 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794792 -2311.1826 -2311.1826 -5959.161 754.32406 -5.2623856 -18626.545 -2311.1826 0 794800 -2311.2745 -2311.2745 -756.36384 -572.62162 699.12696 -2395.5969 -2311.2745 0 794900 -2311.3177 -2311.3177 142.01585 190.14068 44.919028 190.98786 -2311.3177 0 795000 -2311.3191 -2311.3191 61.574149 55.091408 178.96221 -49.33117 -2311.3191 0 795100 -2311.3191 -2311.3191 19.806678 15.856107 10.775248 32.788681 -2311.3191 0 795200 -2311.3192 -2311.3192 -1.4540715 0.12497044 -2.6436165 -1.8435684 -2311.3192 0 795300 -2311.3192 -2311.3192 -0.49839996 0.10561472 -0.84263793 -0.75817667 -2311.3192 0 795314 -2311.3192 -2311.3192 0.09911486 -0.26910909 0.52025304 0.046200626 -2311.3192 0 Loop time of 0.910307 on 1 procs for 522 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.18258664 -2311.31915211 -2311.31915211 Force two-norm initial, final = 20.9513 0.000686744 Force max component initial, final = 20.1753 0.000563251 Final line search alpha, max atom move = 1 0.000563251 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58485 | 0.58485 | 0.58485 | 0.0 | 64.25 Neigh | 0.22149 | 0.22149 | 0.22149 | 0.0 | 24.33 Comm | 0.038451 | 0.038451 | 0.038451 | 0.0 | 4.22 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.05 Other | | 0.06497 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 246 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795314 -2312.6963 -2312.6963 -6815.6706 317.07732 -5.4804757 -20758.609 -2312.6963 0 795400 -2312.8662 -2312.8662 -1433.4867 -62.786679 -2792.9106 -1444.7628 -2312.8662 0 795500 -2312.8686 -2312.8686 -45.145393 -60.968366 -13.715303 -60.752511 -2312.8686 0 795600 -2312.8687 -2312.8687 -29.407754 3.3393431 -43.487597 -48.075007 -2312.8687 0 795700 -2312.8687 -2312.8687 0.19567554 0.47839294 3.180644 -3.0720103 -2312.8687 0 795800 -2312.8687 -2312.8687 2.2826649 -1.1828425 3.7236615 4.3071756 -2312.8687 0 795900 -2312.8687 -2312.8687 -0.37812377 0.10698629 1.431666 -2.6730236 -2312.8687 0 796000 -2312.8687 -2312.8687 -1.3247808 1.2227711 -2.2614022 -2.9357112 -2312.8687 0 796100 -2312.8687 -2312.8687 -0.25876159 -0.26498948 -0.36327507 -0.14802023 -2312.8687 0 796200 -2312.8687 -2312.8687 -0.018985616 -0.031016329 -0.026355777 0.00041525759 -2312.8687 0 796279 -2312.8687 -2312.8687 -3.0268449e-06 -9.7988884e-06 -9.1953876e-06 9.9137413e-06 -2312.8687 0 Loop time of 1.47953 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.69628504 -2312.86869058 -2312.86869058 Force two-norm initial, final = 23.3339 3.57919e-08 Force max component initial, final = 22.473 1.07328e-08 Final line search alpha, max atom move = 1 1.07328e-08 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0861 | 1.0861 | 1.0861 | 0.0 | 73.41 Neigh | 0.21635 | 0.21635 | 0.21635 | 0.0 | 14.62 Comm | 0.057299 | 0.057299 | 0.057299 | 0.0 | 3.87 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.06 Other | | 0.1188 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 238 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796279 -2314.3928 -2314.3928 -7316.0034 -93.470029 272.61373 -22127.154 -2314.3928 0 796300 -2314.5698 -2314.5698 -1303.5538 -3646.4311 1227.9511 -1492.1815 -2314.5698 0 796400 -2314.5958 -2314.5958 -28.778893 -96.92148 87.087491 -76.50269 -2314.5958 0 796500 -2314.5959 -2314.5959 -9.4055267 -8.8964682 -7.2217969 -12.098315 -2314.5959 0 796600 -2314.596 -2314.596 5.3305687 9.4076166 -5.7198557 12.303945 -2314.596 0 796700 -2314.596 -2314.596 1.336056 0.65826247 -1.78616 5.1360654 -2314.596 0 796800 -2314.596 -2314.596 -0.07641519 0.37264719 -0.28138794 -0.32050482 -2314.596 0 796900 -2314.596 -2314.596 -0.036294402 -0.39561995 0.26814014 0.018596604 -2314.596 0 797000 -2314.596 -2314.596 0.031786318 0.027350412 0.12955933 -0.061550785 -2314.596 0 797100 -2314.596 -2314.596 0.0046145115 0.0011899914 0.0042121894 0.0084413537 -2314.596 0 797200 -2314.596 -2314.596 0.00028596342 -0.00060944215 0.00044747954 0.0010198529 -2314.596 0 797224 -2314.596 -2314.596 0.00017944919 0.00013508737 -0.00046243475 0.00086569495 -2314.596 0 Loop time of 1.44178 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.39280331 -2314.59595535 -2314.59595535 Force two-norm initial, final = 24.8995 1.89386e-06 Force max component initial, final = 23.9408 9.36695e-07 Final line search alpha, max atom move = 1 9.36695e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0693 | 1.0693 | 1.0693 | 0.0 | 74.17 Neigh | 0.19999 | 0.19999 | 0.19999 | 0.0 | 13.87 Comm | 0.055133 | 0.055133 | 0.055133 | 0.0 | 3.82 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.06 Other | | 0.1163 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 222 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797224 -2316.2236 -2316.2236 -7883.848 -852.17271 406.1014 -23205.473 -2316.2236 0 797300 -2316.4411 -2316.4411 -1708.2132 43.971707 -2080.1798 -3088.4314 -2316.4411 0 797400 -2316.4476 -2316.4476 -125.53455 -191.78358 -123.69609 -61.123968 -2316.4476 0 797500 -2316.4477 -2316.4477 6.0323165 4.9039549 5.9724086 7.220586 -2316.4477 0 797600 -2316.4477 -2316.4477 -5.3673535 -2.6444247 -8.5873135 -4.8703223 -2316.4477 0 797700 -2316.4477 -2316.4477 1.4132904 -0.99244271 2.7711095 2.4612045 -2316.4477 0 797800 -2316.4477 -2316.4477 0.45879434 -1.294117 2.9057845 -0.23528452 -2316.4477 0 797900 -2316.4477 -2316.4477 0.57689275 -0.042741467 1.1910761 0.5823436 -2316.4477 0 798000 -2316.4477 -2316.4477 -0.62357047 -0.42058614 -1.2689832 -0.18114205 -2316.4477 0 798047 -2316.4477 -2316.4477 -0.014713774 -0.0045551529 0.017091088 -0.056677258 -2316.4477 0 Loop time of 1.35942 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.22359144 -2316.44774213 -2316.44774213 Force two-norm initial, final = 26.1242 9.93835e-05 Force max component initial, final = 25.0923 6.129e-05 Final line search alpha, max atom move = 1 6.129e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92545 | 0.92545 | 0.92545 | 0.0 | 68.08 Neigh | 0.27817 | 0.27817 | 0.27817 | 0.0 | 20.46 Comm | 0.054385 | 0.054385 | 0.054385 | 0.0 | 4.00 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.05 Other | | 0.1005 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 308 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798047 -2318.0968 -2318.0968 -7761.9971 -1718.6124 980.07249 -22547.451 -2318.0968 0 798100 -2318.3023 -2318.3023 210.68361 79.914302 37.244301 514.89224 -2318.3023 0 798200 -2318.3151 -2318.3151 -36.673897 18.407679 -57.44756 -70.981809 -2318.3151 0 798300 -2318.3151 -2318.3151 17.262753 -5.9183902 57.630711 0.07593842 -2318.3151 0 798400 -2318.3152 -2318.3152 1.1995986 2.7981446 -7.3425799 8.1432311 -2318.3152 0 798500 -2318.3152 -2318.3152 -1.1343197 -0.52752386 -0.32488406 -2.5505511 -2318.3152 0 798600 -2318.3152 -2318.3152 -0.8803599 1.9439053 -2.2355672 -2.3494179 -2318.3152 0 798700 -2318.3152 -2318.3152 0.073881307 0.17986712 -0.29069654 0.33247334 -2318.3152 0 798800 -2318.3152 -2318.3152 -0.11162834 -0.12156377 -0.13566295 -0.077658281 -2318.3152 0 798878 -2318.3152 -2318.3152 0.0072095357 0.0099514855 0.0010312785 0.010645843 -2318.3152 0 Loop time of 1.3187 on 1 procs for 831 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.09679494 -2318.31516407 -2318.31516407 Force two-norm initial, final = 25.49 1.9672e-05 Force max component initial, final = 24.3657 1.15055e-05 Final line search alpha, max atom move = 1 1.15055e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93557 | 0.93557 | 0.93557 | 0.0 | 70.95 Neigh | 0.22933 | 0.22933 | 0.22933 | 0.0 | 17.39 Comm | 0.051623 | 0.051623 | 0.051623 | 0.0 | 3.91 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.06 Other | | 0.1013 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 254 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798878 -2319.8473 -2319.8473 -7252.0366 -2880.487 1659.5401 -20535.163 -2319.8473 0 798900 -2320.0032 -2320.0032 425.13139 -634.90551 -3987.9087 5898.2084 -2320.0032 0 799000 -2320.0254 -2320.0254 -101.18902 -145.97756 -150.47392 -7.1155738 -2320.0254 0 799100 -2320.027 -2320.027 3.7619531 3.7207954 9.2249243 -1.6598603 -2320.027 0 799200 -2320.0271 -2320.0271 -4.4914336 -18.726184 12.528264 -7.2763808 -2320.0271 0 799300 -2320.0271 -2320.0271 3.3895104 -1.7525 2.2346234 9.6864078 -2320.0271 0 799400 -2320.0271 -2320.0271 -0.27781834 0.64638818 -1.526699 0.046855758 -2320.0271 0 799500 -2320.0271 -2320.0271 1.1217936 0.67798428 1.3889158 1.2984808 -2320.0271 0 799600 -2320.0271 -2320.0271 0.070575046 0.037926337 0.098141739 0.075657062 -2320.0271 0 799700 -2320.0271 -2320.0271 0.0051196257 -0.0026725021 0.010228235 0.0078031439 -2320.0271 0 799800 -2320.0271 -2320.0271 -9.3070587e-09 -1.8442703e-07 -5.024956e-07 6.5900146e-07 -2320.0271 0 799809 -2320.0271 -2320.0271 3.6099296e-07 -2.7931751e-07 7.4359067e-07 6.1870574e-07 -2320.0271 0 Loop time of 1.50524 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.8472711 -2320.02710345 -2320.02710345 Force two-norm initial, final = 23.4089 1.30001e-09 Force max component initial, final = 22.1782 8.02638e-10 Final line search alpha, max atom move = 1 8.02638e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0492 | 1.0492 | 1.0492 | 0.0 | 69.70 Neigh | 0.28238 | 0.28238 | 0.28238 | 0.0 | 18.76 Comm | 0.059316 | 0.059316 | 0.059316 | 0.0 | 3.94 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.05 Other | | 0.1133 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 312 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799809 -2321.2555 -2321.2555 -5688.1055 -3972.2054 2706.2181 -15798.329 -2321.2555 0 799900 -2321.3615 -2321.3615 -458.90194 -1128.4505 449.51969 -697.77501 -2321.3615 0 800000 -2321.3638 -2321.3638 54.088279 146.32307 73.048564 -57.106796 -2321.3638 0 800100 -2321.3639 -2321.3639 -25.642782 -35.102502 -34.93224 -6.8936046 -2321.3639 0 800200 -2321.3639 -2321.3639 16.555583 23.316591 19.738216 6.6119433 -2321.3639 0 800300 -2321.3639 -2321.3639 0.49638169 3.9356447 -3.3233048 0.87680519 -2321.3639 0 800400 -2321.3639 -2321.3639 0.24687741 0.74812779 -0.95761807 0.95012251 -2321.3639 0 800471 -2321.3639 -2321.3639 0.0066233931 -0.033761402 0.19667332 -0.14304174 -2321.3639 0 Loop time of 1.13527 on 1 procs for 662 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.25553159 -2321.36387332 -2321.36387332 Force two-norm initial, final = 18.5664 0.000296399 Force max component initial, final = 17.0536 0.000212193 Final line search alpha, max atom move = 1 0.000212193 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74837 | 0.74837 | 0.74837 | 0.0 | 65.92 Neigh | 0.25745 | 0.25745 | 0.25745 | 0.0 | 22.68 Comm | 0.04633 | 0.04633 | 0.04633 | 0.0 | 4.08 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.05 Other | | 0.08242 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 285 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800471 -2322.0985 -2322.0985 -3626.5325 -5191.3364 3855.1377 -9543.3988 -2322.0985 0 800500 -2322.132 -2322.132 -1006.5971 -2163.9605 -2966.3674 2110.5365 -2322.132 0 800600 -2322.1355 -2322.1355 -76.741299 -177.207 -57.329942 4.3130435 -2322.1355 0 800700 -2322.1357 -2322.1357 5.3366109 8.1374398 2.5920312 5.2803617 -2322.1357 0 800800 -2322.1357 -2322.1357 26.60212 47.331076 13.811081 18.664205 -2322.1357 0 800900 -2322.1357 -2322.1357 0.48113565 12.909355 -7.8145512 -3.651397 -2322.1357 0 801000 -2322.1357 -2322.1357 -0.024374671 -0.022938557 -0.047448722 -0.0027367335 -2322.1357 0 801100 -2322.1357 -2322.1357 -0.00086504492 -0.0023271833 -0.00049612624 0.00022817475 -2322.1357 0 801200 -2322.1357 -2322.1357 -0.00019097064 0.0011514718 -0.0016294502 -9.4933511e-05 -2322.1357 0 801262 -2322.1357 -2322.1357 -1.0468381e-07 -9.9525853e-08 -1.0158917e-07 -1.1293641e-07 -2322.1357 0 Loop time of 1.27765 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 = -2322.09846213 -2322.13570147 -2322.13570147 Force two-norm initial, final = 12.8122 2.54732e-10 Force max component initial, final = 10.2978 1.21871e-10 Final line search alpha, max atom move = 1 1.21871e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89418 | 0.89418 | 0.89418 | 0.0 | 69.99 Neigh | 0.23389 | 0.23389 | 0.23389 | 0.0 | 18.31 Comm | 0.050791 | 0.050791 | 0.050791 | 0.0 | 3.98 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.05 Other | | 0.09795 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 256 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801262 -2322.2763 -2322.2763 -758.47463 -5354.9236 4857.8378 -1778.3381 -2322.2763 0 801300 -2322.2786 -2322.2786 38.940491 -6.082629 -61.688776 184.59288 -2322.2786 0 801400 -2322.2787 -2322.2787 2.7067529 1.8333216 1.9499109 4.3370261 -2322.2787 0 801500 -2322.2787 -2322.2787 -1.8895779 -3.5619981 -0.24694018 -1.8597954 -2322.2787 0 801600 -2322.2787 -2322.2787 -0.97936715 -1.7178604 -1.8475956 0.62735457 -2322.2787 0 801700 -2322.2787 -2322.2787 -0.10844026 -0.18710688 -0.061905602 -0.076308306 -2322.2787 0 801800 -2322.2787 -2322.2787 -0.060972224 -0.059961198 -0.10572585 -0.017229626 -2322.2787 0 801898 -2322.2787 -2322.2787 0.19006128 0.36090644 0.23374039 -0.024462982 -2322.2787 0 Loop time of 0.945272 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.27626578 -2322.27868312 -2322.27868312 Force two-norm initial, final = 8.05173 0.000489756 Force max component initial, final = 5.77691 0.000389418 Final line search alpha, max atom move = 1 0.000389418 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71857 | 0.71857 | 0.71857 | 0.0 | 76.02 Neigh | 0.11221 | 0.11221 | 0.11221 | 0.0 | 11.87 Comm | 0.03591 | 0.03591 | 0.03591 | 0.0 | 3.80 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.06 Other | | 0.0778 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801898 -2321.882 -2321.882 1864.3747 -5157.4728 5662.2606 5088.3363 -2321.882 0 801900 -2321.884 -2321.884 -79.539802 798.63263 -223.06567 -814.18637 -2321.884 0 802000 -2321.8932 -2321.8932 -214.02813 -390.25902 -183.22199 -68.603387 -2321.8932 0 802100 -2321.8932 -2321.8932 -16.419135 -68.665837 -12.536991 31.945421 -2321.8932 0 802200 -2321.8932 -2321.8932 -4.3551197 -0.69331847 -6.7752568 -5.596784 -2321.8932 0 802300 -2321.8932 -2321.8932 0.44044636 1.3134054 0.15421853 -0.14628486 -2321.8932 0 802400 -2321.8932 -2321.8932 0.10630246 -0.083105258 -0.23629361 0.63830626 -2321.8932 0 802500 -2321.8932 -2321.8932 -0.25696712 -0.09275666 -0.25923412 -0.41891059 -2321.8932 0 802600 -2321.8932 -2321.8932 -0.12292593 -0.14080172 -0.12173706 -0.10623899 -2321.8932 0 802700 -2321.8932 -2321.8932 -0.0003841354 -0.00093113875 -0.00066927029 0.00044800285 -2321.8932 0 802800 -2321.8932 -2321.8932 8.1363413e-07 1.1351732e-05 -0.00024211386 0.00023320303 -2321.8932 0 802900 -2321.8932 -2321.8932 2.1909521e-06 2.7754816e-06 -1.1783327e-05 1.5580702e-05 -2321.8932 0 802967 -2321.8932 -2321.8932 -1.977922e-07 -2.7912415e-07 -4.7307537e-08 -2.6694491e-07 -2321.8932 0 Loop time of 1.56425 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.88203613 -2321.89324641 -2321.89324641 Force two-norm initial, final = 10.0605 4.44467e-10 Force max component initial, final = 6.10819 3.01216e-10 Final line search alpha, max atom move = 1 3.01216e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2259 | 1.2259 | 1.2259 | 0.0 | 78.37 Neigh | 0.14898 | 0.14898 | 0.14898 | 0.0 | 9.52 Comm | 0.056882 | 0.056882 | 0.056882 | 0.0 | 3.64 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.06 Other | | 0.1313 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 166 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802967 -2321.1423 -2321.1423 3485.941 -4593.3216 5576.7691 9474.3754 -2321.1423 0 803000 -2321.1734 -2321.1734 359.05444 -90.719474 508.26104 659.62174 -2321.1734 0 803100 -2321.1764 -2321.1764 157.68278 213.62461 155.80078 103.62294 -2321.1764 0 803200 -2321.1766 -2321.1766 16.15216 -9.2999915 24.240573 33.515898 -2321.1766 0 803300 -2321.1766 -2321.1766 -0.54024852 -0.39835716 -0.78864011 -0.43374829 -2321.1766 0 803400 -2321.1766 -2321.1766 1.7876805 -8.2191689 -10.546868 24.129078 -2321.1766 0 803424 -2321.1766 -2321.1766 -0.44255818 0.38064134 -0.72131253 -0.98700334 -2321.1766 0 Loop time of 0.807124 on 1 procs for 457 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.14232449 -2321.17664574 -2321.17664574 Force two-norm initial, final = 13.2334 0.0014743 Force max component initial, final = 10.2217 0.00106479 Final line search alpha, max atom move = 1 0.00106479 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51495 | 0.51495 | 0.51495 | 0.0 | 63.80 Neigh | 0.20131 | 0.20131 | 0.20131 | 0.0 | 24.94 Comm | 0.033782 | 0.033782 | 0.033782 | 0.0 | 4.19 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.05 Other | | 0.05659 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 222 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803424 -2320.2778 -2320.2778 4273.1088 -3872.954 5133.3874 11558.893 -2320.2778 0 803500 -2320.3254 -2320.3254 -279.2355 146.86741 -223.2114 -761.36252 -2320.3254 0 803600 -2320.3259 -2320.3259 -2.6684671 1.584034 -6.807005 -2.7824302 -2320.3259 0 803700 -2320.3259 -2320.3259 -12.857931 -21.768139 -16.68825 -0.11740549 -2320.3259 0 803800 -2320.3259 -2320.3259 -0.13905741 -0.6370551 -0.32528249 0.54516535 -2320.3259 0 803900 -2320.3259 -2320.3259 -0.21660968 -0.34471463 -0.097790462 -0.20732395 -2320.3259 0 804000 -2320.3259 -2320.3259 -0.0012516536 -0.0015349009 -0.00059217547 -0.0016278846 -2320.3259 0 804091 -2320.3259 -2320.3259 -8.4991951e-06 -5.0151284e-07 6.4257079e-06 -3.142178e-05 -2320.3259 0 Loop time of 1.0374 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.27780275 -2320.3259408 -2320.3259408 Force two-norm initial, final = 14.7617 3.66114e-08 Force max component initial, final = 12.4731 3.3905e-08 Final line search alpha, max atom move = 1 3.3905e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74953 | 0.74953 | 0.74953 | 0.0 | 72.25 Neigh | 0.16572 | 0.16572 | 0.16572 | 0.0 | 15.97 Comm | 0.040163 | 0.040163 | 0.040163 | 0.0 | 3.87 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.05 Other | | 0.08131 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 184 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804091 -2319.4415 -2319.4415 4181.6389 -3251.357 4378.7523 11417.521 -2319.4415 0 804100 -2319.4751 -2319.4751 1360.5783 5907.4459 2641.9405 -4467.6515 -2319.4751 0 804200 -2319.4879 -2319.4879 -3.4476936 31.184951 78.079125 -119.60716 -2319.4879 0 804300 -2319.4881 -2319.4881 3.5887106 10.420066 -1.2675527 1.6136188 -2319.4881 0 804400 -2319.4881 -2319.4881 -18.035392 -4.899037 10.552422 -59.759559 -2319.4881 0 804500 -2319.4881 -2319.4881 -1.1197096 -2.6112043 0.86296597 -1.6108904 -2319.4881 0 804600 -2319.4881 -2319.4881 0.94068186 3.6610051 -0.038788586 -0.80017093 -2319.4881 0 804700 -2319.4881 -2319.4881 0.20349643 0.2436947 -0.10043099 0.46722558 -2319.4881 0 804800 -2319.4881 -2319.4881 0.017494617 0.1600619 -0.070077415 -0.037500636 -2319.4881 0 804900 -2319.4881 -2319.4881 -0.00044335504 -0.0024752979 -0.0013258081 0.0024710409 -2319.4881 0 804995 -2319.4881 -2319.4881 3.0353791e-06 3.1940989e-06 2.3282087e-06 3.5838296e-06 -2319.4881 0 Loop time of 1.35046 on 1 procs for 904 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.44153828 -2319.48807156 -2319.48807156 Force two-norm initial, final = 14.1531 9.99983e-09 Force max component initial, final = 12.3236 3.86804e-09 Final line search alpha, max atom move = 1 3.86804e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0129 | 1.0129 | 1.0129 | 0.0 | 75.00 Neigh | 0.17536 | 0.17536 | 0.17536 | 0.0 | 12.99 Comm | 0.051516 | 0.051516 | 0.051516 | 0.0 | 3.81 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.06 Other | | 0.1097 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 Neighbor list builds = 194 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804995 -2318.7193 -2318.7193 3695.6161 -2471.2775 3586.6713 9971.4546 -2318.7193 0 805000 -2318.7405 -2318.7405 -8331.1306 -11585.087 -3523.2714 -9885.0335 -2318.7405 0 805100 -2318.7544 -2318.7544 72.647639 467.29458 -197.83465 -51.517013 -2318.7544 0 805200 -2318.755 -2318.755 -8.4955961 -3.4171523 -9.3410307 -12.728605 -2318.755 0 805300 -2318.755 -2318.755 -15.476355 -5.3430731 -15.41372 -25.67227 -2318.755 0 805400 -2318.755 -2318.755 0.17393063 -1.2021267 0.54944274 1.1744758 -2318.755 0 805500 -2318.755 -2318.755 0.0029686496 0.20427257 -0.10390301 -0.091463607 -2318.755 0 805523 -2318.755 -2318.755 0.2347616 -0.27506153 0.18962387 0.78972245 -2318.755 0 Loop time of 0.891844 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 = -2318.71932989 -2318.75499276 -2318.75499276 Force two-norm initial, final = 12.186 0.000968518 Force max component initial, final = 10.7655 0.000852577 Final line search alpha, max atom move = 1 0.000852577 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59297 | 0.59297 | 0.59297 | 0.0 | 66.49 Neigh | 0.19706 | 0.19706 | 0.19706 | 0.0 | 22.10 Comm | 0.036503 | 0.036503 | 0.036503 | 0.0 | 4.09 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.05 Other | | 0.06478 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59739 ave 59739 max 59739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59739 Ave neighs/atom = 514.991 Neighbor list builds = 219 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805523 -2318.1583 -2318.1583 2861.6127 -1772.601 2588.0214 7769.4177 -2318.1583 0 805600 -2318.1798 -2318.1798 144.94275 -85.251523 244.20291 275.87685 -2318.1798 0 805700 -2318.1801 -2318.1801 21.277077 32.270499 -16.936977 48.497707 -2318.1801 0 805800 -2318.1802 -2318.1802 3.283513 5.3826153 3.9105375 0.55738624 -2318.1802 0 805900 -2318.1802 -2318.1802 -1.3041999 -1.0321125 -0.65500818 -2.225479 -2318.1802 0 806000 -2318.1802 -2318.1802 0.02722886 0.0057660677 0.046679944 0.029240568 -2318.1802 0 806100 -2318.1802 -2318.1802 -0.002175643 0.0016605036 -0.0059660713 -0.0022213614 -2318.1802 0 806200 -2318.1802 -2318.1802 -2.9462636e-06 -8.0972988e-06 -1.9911593e-06 1.2496674e-06 -2318.1802 0 806300 -2318.1802 -2318.1802 -5.0543079e-07 -4.978209e-07 -4.7656738e-07 -5.4190407e-07 -2318.1802 0 806350 -2318.1802 -2318.1802 2.29482e-08 -4.5902704e-08 3.1520824e-08 8.3226481e-08 -2318.1802 0 Loop time of 1.23815 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.15826981 -2318.18016386 -2318.18016386 Force two-norm initial, final = 9.39329 1.15672e-10 Force max component initial, final = 8.38997 8.98717e-11 Final line search alpha, max atom move = 1 8.98717e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92567 | 0.92567 | 0.92567 | 0.0 | 74.76 Neigh | 0.16386 | 0.16386 | 0.16386 | 0.0 | 13.23 Comm | 0.047088 | 0.047088 | 0.047088 | 0.0 | 3.80 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.06 Other | | 0.1007 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 182 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 : 806350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806350 -2317.7815 -2317.7815 1869.1197 -1282.4815 1671.7901 5218.0505 -2317.7815 0 806400 -2317.791 -2317.791 -132.27129 -314.52898 -301.29476 219.00989 -2317.791 0 806500 -2317.7915 -2317.7915 12.328743 23.934077 9.0778224 3.9743308 -2317.7915 0 806600 -2317.7915 -2317.7915 7.6421728 0.52929108 11.967519 10.429709 -2317.7915 0 806700 -2317.7915 -2317.7915 23.796728 23.710507 32.374905 15.304772 -2317.7915 0 806800 -2317.7915 -2317.7915 -0.629027 -0.60583162 2.0771301 -3.3583795 -2317.7915 0 806900 -2317.7915 -2317.7915 -0.20043934 -0.38697697 -0.42257513 0.20823409 -2317.7915 0 807000 -2317.7915 -2317.7915 -0.081838613 -0.071128284 -0.02100633 -0.15338122 -2317.7915 0 807100 -2317.7915 -2317.7915 0.00030454017 -0.010133208 0.037220585 -0.026173756 -2317.7915 0 807200 -2317.7915 -2317.7915 -0.0068581198 -0.0079538942 -0.019292251 0.0066717852 -2317.7915 0 807300 -2317.7915 -2317.7915 0.00793181 0.0028786912 0.010393675 0.010523063 -2317.7915 0 807400 -2317.7915 -2317.7915 -7.1798101e-05 0.00015258446 1.0686046e-05 -0.00037866481 -2317.7915 0 807500 -2317.7915 -2317.7915 1.5285897e-07 1.7118305e-07 1.7859289e-07 1.0880097e-07 -2317.7915 0 807594 -2317.7915 -2317.7915 -1.1548621e-07 -2.077237e-07 -1.0844958e-07 -3.028535e-08 -2317.7915 0 Loop time of 1.84352 on 1 procs for 1244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.78151447 -2317.7915406 -2317.7915406 Force two-norm initial, final = 6.3089 3.07346e-10 Force max component initial, final = 5.63583 2.24391e-10 Final line search alpha, max atom move = 1 2.24391e-10 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4313 | 1.4313 | 1.4313 | 0.0 | 77.64 Neigh | 0.19129 | 0.19129 | 0.19129 | 0.0 | 10.38 Comm | 0.067471 | 0.067471 | 0.067471 | 0.0 | 3.66 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.06 Other | | 0.1522 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 Neighbor list builds = 212 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807594 -2317.6013 -2317.6013 920.66638 -538.02363 833.39512 2466.6276 -2317.6013 0 807600 -2317.6029 -2317.6029 -93.551004 -308.10527 211.08028 -183.62802 -2317.6029 0 807700 -2317.6036 -2317.6036 -31.433412 -236.22683 -45.606139 187.53273 -2317.6036 0 807800 -2317.6037 -2317.6037 0.30508803 -2.3963179 2.699366 0.61221593 -2317.6037 0 807900 -2317.6037 -2317.6037 1.1153626 1.5020435 1.3892663 0.45477792 -2317.6037 0 808000 -2317.6037 -2317.6037 0.34783837 -0.21540569 0.76657205 0.49234876 -2317.6037 0 808100 -2317.6037 -2317.6037 0.045642119 -0.014441737 0.12596281 0.025405286 -2317.6037 0 808200 -2317.6037 -2317.6037 0.051767253 0.091892384 0.073056636 -0.0096472591 -2317.6037 0 808300 -2317.6037 -2317.6037 -0.025640423 -0.034569329 -0.026285892 -0.016066048 -2317.6037 0 808400 -2317.6037 -2317.6037 -0.0040173964 0.0060657522 0.0044733934 -0.022591335 -2317.6037 0 808500 -2317.6037 -2317.6037 -0.001176174 -0.0010105798 -5.4284043e-05 -0.002463658 -2317.6037 0 808600 -2317.6037 -2317.6037 -0.0018081363 0.00033343351 -0.00040020886 -0.0053576337 -2317.6037 0 808700 -2317.6037 -2317.6037 8.8370362e-07 2.7210346e-06 -3.8963404e-07 3.1971028e-07 -2317.6037 0 808757 -2317.6037 -2317.6037 -9.4174458e-09 6.0790222e-09 7.5628822e-09 -4.1894242e-08 -2317.6037 0 Loop time of 1.62842 on 1 procs for 1163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.60126222 -2317.60366425 -2317.60366425 Force two-norm initial, final = 2.98607 6.2197e-11 Force max component initial, final = 2.66445 4.52538e-11 Final line search alpha, max atom move = 1 4.52538e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2971 | 1.2971 | 1.2971 | 0.0 | 79.66 Neigh | 0.12799 | 0.12799 | 0.12799 | 0.0 | 7.86 Comm | 0.059767 | 0.059767 | 0.059767 | 0.0 | 3.67 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.06 Other | | 0.1423 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808757 -2317.6205 -2317.6205 -33.762756 51.798012 -10.885524 -142.20076 -2317.6205 0 808800 -2317.6205 -2317.6205 1.7556246 1.7853723 1.7204075 1.761094 -2317.6205 0 808900 -2317.6205 -2317.6205 -0.09213439 -0.18871953 -0.221987 0.13430336 -2317.6205 0 808907 -2317.6205 -2317.6205 -0.12518096 -0.055210118 -0.039027763 -0.281305 -2317.6205 0 Loop time of 0.220223 on 1 procs for 150 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.62050856 -2317.62051861 -2317.62051861 Force two-norm initial, final = 0.172458 0.000398129 Force max component initial, final = 0.153615 0.000303885 Final line search alpha, max atom move = 1 0.000303885 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16478 | 0.16478 | 0.16478 | 0.0 | 74.82 Neigh | 0.028432 | 0.028432 | 0.028432 | 0.0 | 12.91 Comm | 0.0084672 | 0.0084672 | 0.0084672 | 0.0 | 3.84 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.07 Other | | 0.01835 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59651 ave 59651 max 59651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59651 Ave neighs/atom = 514.233 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808907 -2317.8388 -2317.8388 -1101.8115 552.12462 -925.02051 -2932.5385 -2317.8388 0 809000 -2317.8419 -2317.8419 11.943324 65.030812 -66.508183 37.307342 -2317.8419 0 809100 -2317.8419 -2317.8419 1.5881695 3.0717115 -0.28105172 1.9738488 -2317.8419 0 809200 -2317.8419 -2317.8419 -0.55427551 -0.7199572 -0.76164107 -0.18122827 -2317.8419 0 809300 -2317.8419 -2317.8419 -0.38934813 -2.9844711 3.0278254 -1.2113987 -2317.8419 0 809400 -2317.8419 -2317.8419 -0.002581725 0.055960091 -0.052703901 -0.011001365 -2317.8419 0 809500 -2317.8419 -2317.8419 0.009458092 -0.014562971 -0.1454962 0.18843345 -2317.8419 0 809600 -2317.8419 -2317.8419 0.013211032 0.033815794 0.0011383283 0.0046789742 -2317.8419 0 809700 -2317.8419 -2317.8419 5.8906154e-06 -4.073684e-05 8.1380012e-05 -2.2971326e-05 -2317.8419 0 809744 -2317.8419 -2317.8419 6.5223502e-06 -2.8688836e-05 5.2793029e-05 -4.5371424e-06 -2317.8419 0 Loop time of 1.18798 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.83878118 -2317.84191809 -2317.84191809 Force two-norm initial, final = 3.49594 6.55924e-08 Force max component initial, final = 3.16791 5.70265e-08 Final line search alpha, max atom move = 1 5.70265e-08 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91844 | 0.91844 | 0.91844 | 0.0 | 77.31 Neigh | 0.12284 | 0.12284 | 0.12284 | 0.0 | 10.34 Comm | 0.044631 | 0.044631 | 0.044631 | 0.0 | 3.76 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.06 Other | | 0.1012 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809744 -2318.2514 -2318.2514 -1836.034 1384.8464 -1673.2435 -5219.7048 -2318.2514 0 809800 -2318.2619 -2318.2619 0.79042711 44.424051 57.402366 -99.455136 -2318.2619 0 809900 -2318.2624 -2318.2624 -2.0646538 -49.179891 -10.051326 53.037256 -2318.2624 0 810000 -2318.2624 -2318.2624 -0.89907089 -3.4111726 1.0941077 -0.38014774 -2318.2624 0 810100 -2318.2624 -2318.2624 0.199152 1.1964768 0.49950132 -1.0985221 -2318.2624 0 810200 -2318.2624 -2318.2624 0.018072504 0.051304802 0.0090476472 -0.0061349376 -2318.2624 0 810257 -2318.2624 -2318.2624 -0.0011021623 0.0035403964 -0.013089667 0.006242784 -2318.2624 0 Loop time of 0.791298 on 1 procs for 513 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.25137944 -2318.26235968 -2318.26235968 Force two-norm initial, final = 6.34066 1.99846e-05 Force max component initial, final = 5.63823 1.41377e-05 Final line search alpha, max atom move = 1 1.41377e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56483 | 0.56483 | 0.56483 | 0.0 | 71.38 Neigh | 0.132 | 0.132 | 0.132 | 0.0 | 16.68 Comm | 0.031273 | 0.031273 | 0.031273 | 0.0 | 3.95 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.06 Other | | 0.06265 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 146 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 : 810257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810257 -2318.8439 -2318.8439 -2783.1312 1753.9992 -2511.186 -7592.2069 -2318.8439 0 810300 -2318.8656 -2318.8656 129.20475 -329.16525 217.34195 499.43756 -2318.8656 0 810400 -2318.8665 -2318.8665 -18.834466 0.25159751 -91.993885 35.238888 -2318.8665 0 810500 -2318.8666 -2318.8666 14.298723 22.26694 8.9758044 11.653425 -2318.8666 0 810600 -2318.8666 -2318.8666 -0.051708595 -0.10735897 -0.052935518 0.0051687059 -2318.8666 0 810700 -2318.8666 -2318.8666 0.32586354 0.90433913 0.070650926 0.0026005562 -2318.8666 0 810800 -2318.8666 -2318.8666 0.029533167 -0.063321668 0.11309056 0.038830609 -2318.8666 0 810900 -2318.8666 -2318.8666 0.032517665 0.045228536 -0.0085052205 0.060829681 -2318.8666 0 811000 -2318.8666 -2318.8666 -0.0063199072 -0.007880023 -0.0053964137 -0.0056832849 -2318.8666 0 811100 -2318.8666 -2318.8666 -3.1625773e-05 -1.5215215e-05 -1.5692382e-05 -6.396972e-05 -2318.8666 0 811200 -2318.8666 -2318.8666 -1.7929732e-07 -1.6199095e-07 7.7077884e-08 -4.529789e-07 -2318.8666 0 811254 -2318.8666 -2318.8666 -4.5082748e-07 -7.8881889e-07 -2.784747e-07 -2.8518885e-07 -2318.8666 0 Loop time of 1.44652 on 1 procs for 997 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.84391774 -2318.86657453 -2318.86657453 Force two-norm initial, final = 9.17206 1.10982e-09 Force max component initial, final = 8.19991 8.5175e-10 Final line search alpha, max atom move = 1 8.5175e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0922 | 1.0922 | 1.0922 | 0.0 | 75.51 Neigh | 0.17666 | 0.17666 | 0.17666 | 0.0 | 12.21 Comm | 0.05506 | 0.05506 | 0.05506 | 0.0 | 3.81 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.06 Other | | 0.1215 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 198 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811254 -2319.5887 -2319.5887 -3392.5375 2400.6687 -3273.6842 -9304.597 -2319.5887 0 811300 -2319.6222 -2319.6222 -34.886691 -78.655534 -24.495444 -1.509094 -2319.6222 0 811400 -2319.6237 -2319.6237 8.3759792 12.742263 11.709789 0.67588545 -2319.6237 0 811500 -2319.6237 -2319.6237 10.514379 -23.696991 26.975389 28.264739 -2319.6237 0 811600 -2319.6237 -2319.6237 0.82168322 1.7588961 2.2286774 -1.5225238 -2319.6237 0 811700 -2319.6237 -2319.6237 0.35579622 -1.6941378 1.0162711 1.7452553 -2319.6237 0 811758 -2319.6237 -2319.6237 -0.060609939 -0.12682667 -0.30847563 0.25347249 -2319.6237 0 Loop time of 0.811056 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 = -2319.58873136 -2319.62371211 -2319.62371211 Force two-norm initial, final = 11.3707 0.000621093 Force max component initial, final = 10.0475 0.000333047 Final line search alpha, max atom move = 1 0.000333047 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55384 | 0.55384 | 0.55384 | 0.0 | 68.29 Neigh | 0.162 | 0.162 | 0.162 | 0.0 | 19.97 Comm | 0.033073 | 0.033073 | 0.033073 | 0.0 | 4.08 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.06 Other | | 0.06157 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 182 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811758 -2320.4315 -2320.4315 -3852.4786 2962.8251 -4023.7408 -10496.52 -2320.4315 0 811800 -2320.4734 -2320.4734 245.31436 74.288609 491.69237 169.96209 -2320.4734 0 811900 -2320.4759 -2320.4759 -11.768683 -7.4885123 -16.222986 -11.594552 -2320.4759 0 812000 -2320.4759 -2320.4759 -4.7741956 -9.3988789 -0.33020566 -4.5935023 -2320.4759 0 812100 -2320.4759 -2320.4759 -1.2251205 -1.4515588 -1.4331288 -0.79067387 -2320.4759 0 812200 -2320.4759 -2320.4759 0.074498662 0.18711473 -0.0038504858 0.040231744 -2320.4759 0 812300 -2320.4759 -2320.4759 0.0402719 -0.037693379 0.083728076 0.074781001 -2320.4759 0 812400 -2320.4759 -2320.4759 0.0025334551 0.0026747045 -0.0012306789 0.0061563397 -2320.4759 0 812500 -2320.4759 -2320.4759 -0.00015115126 -0.00022760986 -0.0002762243 5.0380387e-05 -2320.4759 0 812589 -2320.4759 -2320.4759 -3.5737607e-08 -3.1830187e-08 4.5302789e-08 -1.2068542e-07 -2320.4759 0 Loop time of 1.25218 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 = -2320.43153222 -2320.47592336 -2320.47592336 Force two-norm initial, final = 12.9977 1.73706e-10 Force max component initial, final = 11.332 1.30298e-10 Final line search alpha, max atom move = 1 1.30298e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91394 | 0.91394 | 0.91394 | 0.0 | 72.99 Neigh | 0.18707 | 0.18707 | 0.18707 | 0.0 | 14.94 Comm | 0.048995 | 0.048995 | 0.048995 | 0.0 | 3.91 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.05 Other | | 0.1013 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 208 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812589 -2321.2806 -2321.2806 -3780.9359 3681.1722 -4666.3048 -10357.675 -2321.2806 0 812600 -2321.3151 -2321.3151 2012.4927 7155.5959 -1631.546 513.42818 -2321.3151 0 812700 -2321.3245 -2321.3245 -58.20319 27.099001 -200.20373 -1.5048412 -2321.3245 0 812800 -2321.3247 -2321.3247 -31.9735 -16.986231 -57.79046 -21.143811 -2321.3247 0 812900 -2321.3247 -2321.3247 -1.7249928 -3.273026 -5.7794665 3.8775141 -2321.3247 0 813000 -2321.3247 -2321.3247 -0.79808056 -0.32243433 1.472081 -3.5438883 -2321.3247 0 813100 -2321.3247 -2321.3247 -0.57135238 -0.43294879 -0.087150925 -1.1939574 -2321.3247 0 813200 -2321.3247 -2321.3247 0.27892331 0.078190948 0.31602398 0.44255501 -2321.3247 0 813240 -2321.3247 -2321.3247 0.066116578 -0.41181506 -0.14058929 0.75075408 -2321.3247 0 Loop time of 1.01176 on 1 procs for 651 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.2806389 -2321.3246823 -2321.3246823 Force two-norm initial, final = 13.3197 0.00101141 Force max component initial, final = 11.1793 0.000810358 Final line search alpha, max atom move = 1 0.000810358 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71453 | 0.71453 | 0.71453 | 0.0 | 70.62 Neigh | 0.17523 | 0.17523 | 0.17523 | 0.0 | 17.32 Comm | 0.04079 | 0.04079 | 0.04079 | 0.0 | 4.03 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.05 Other | | 0.08054 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 196 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813240 -2321.9845 -2321.9845 -3024.0787 4365.038 -5131.5005 -8305.7736 -2321.9845 0 813300 -2322.0133 -2322.0133 576.02246 849.91168 507.06717 371.08851 -2322.0133 0 813400 -2322.0142 -2322.0142 -59.406712 14.969512 -84.20782 -108.98183 -2322.0142 0 813500 -2322.0142 -2322.0142 -2.5505643 -7.6236352 -2.8183773 2.7903195 -2322.0142 0 813600 -2322.0142 -2322.0142 8.1719471 2.5043902 19.091048 2.9204032 -2322.0142 0 813700 -2322.0142 -2322.0142 -1.0974077 -3.964822 -3.528382 4.2009808 -2322.0142 0 813800 -2322.0142 -2322.0142 0.041620366 0.13924413 -0.014935737 0.00055270608 -2322.0142 0 813900 -2322.0142 -2322.0142 -0.0054895693 0.0037673302 -0.030530997 0.010294959 -2322.0142 0 814000 -2322.0142 -2322.0142 -1.2438981e-06 6.0472867e-05 -4.8693881e-05 -1.5510681e-05 -2322.0142 0 814053 -2322.0142 -2322.0142 9.9706815e-08 4.5919682e-07 1.1457966e-06 -1.305873e-06 -2322.0142 0 Loop time of 1.24285 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.98451843 -2322.01421838 -2322.01421838 Force two-norm initial, final = 11.8647 2.85609e-09 Force max component initial, final = 8.96246 1.4092e-09 Final line search alpha, max atom move = 1 1.4092e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89737 | 0.89737 | 0.89737 | 0.0 | 72.20 Neigh | 0.19447 | 0.19447 | 0.19447 | 0.0 | 15.65 Comm | 0.049542 | 0.049542 | 0.049542 | 0.0 | 3.99 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.06 Other | | 0.1006 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 218 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814053 -2322.3351 -2322.3351 -1433.4701 5023.1254 -5256.3621 -4067.1737 -2322.3351 0 814100 -2322.3428 -2322.3428 -23.2694 -112.99774 5.6035595 37.585982 -2322.3428 0 814200 -2322.3433 -2322.3433 -30.879985 21.270034 -17.659387 -96.250602 -2322.3433 0 814300 -2322.3433 -2322.3433 0.73744743 -1.9498257 -1.3115322 5.4737001 -2322.3433 0 814400 -2322.3433 -2322.3433 0.17273342 -0.26131285 1.0546054 -0.27509226 -2322.3433 0 814489 -2322.3433 -2322.3433 0.05363524 0.16235563 -0.15228949 0.15083958 -2322.3433 0 Loop time of 0.708974 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.33514595 -2322.34327036 -2322.34327036 Force two-norm initial, final = 9.08997 0.000429385 Force max component initial, final = 5.67088 0.0001751 Final line search alpha, max atom move = 1 0.0001751 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47481 | 0.47481 | 0.47481 | 0.0 | 66.97 Neigh | 0.15012 | 0.15012 | 0.15012 | 0.0 | 21.17 Comm | 0.029841 | 0.029841 | 0.029841 | 0.0 | 4.21 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.05 Other | | 0.05375 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 170 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814489 -2322.1171 -2322.1171 1073.5607 5434.4786 -4921.0958 2707.2992 -2322.1171 0 814500 -2322.1206 -2322.1206 -85.469994 479.48985 295.75457 -1031.6544 -2322.1206 0 814600 -2322.1212 -2322.1212 -4.6929773 -42.480233 24.055677 4.3456244 -2322.1212 0 814700 -2322.1212 -2322.1212 -10.316127 -17.143645 -0.15273398 -13.652001 -2322.1212 0 814800 -2322.1212 -2322.1212 3.1023499 2.7158046 3.6770606 2.9141846 -2322.1212 0 814900 -2322.1212 -2322.1212 -0.0025402319 -0.0025010944 -0.0044360715 -0.00068352994 -2322.1212 0 815000 -2322.1212 -2322.1212 -4.9139911e-07 -1.3946289e-05 -1.452603e-05 2.6998122e-05 -2322.1212 0 815061 -2322.1212 -2322.1212 -7.6190629e-06 -7.2436361e-06 -3.8807249e-06 -1.1732828e-05 -2322.1212 0 Loop time of 0.835627 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 = -2322.11711978 -2322.12121426 -2322.12121426 Force two-norm initial, final = 8.47948 1.7926e-08 Force max component initial, final = 5.86254 1.26568e-08 Final line search alpha, max atom move = 1 1.26568e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62549 | 0.62549 | 0.62549 | 0.0 | 74.85 Neigh | 0.10751 | 0.10751 | 0.10751 | 0.0 | 12.87 Comm | 0.032684 | 0.032684 | 0.032684 | 0.0 | 3.91 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.06 Other | | 0.06932 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815061 -2321.2177 -2321.2177 4113.9763 5307.3717 -4152.0961 11186.653 -2321.2177 0 815100 -2321.263 -2321.263 209.94173 -491.59859 -54.142335 1175.5661 -2321.263 0 815200 -2321.2651 -2321.2651 -80.016925 -159.01453 21.548359 -102.5846 -2321.2651 0 815300 -2321.2653 -2321.2653 2.4337818 7.5956741 1.8048832 -2.0992118 -2321.2653 0 815400 -2321.2653 -2321.2653 0.93999643 0.47280195 0.9201808 1.4270065 -2321.2653 0 815500 -2321.2653 -2321.2653 0.12457581 0.012865674 0.17594107 0.1849207 -2321.2653 0 815600 -2321.2653 -2321.2653 0.015444849 -0.04861429 0.043830255 0.05111858 -2321.2653 0 815700 -2321.2653 -2321.2653 0.030198066 0.02684085 0.028615143 0.035138207 -2321.2653 0 815759 -2321.2653 -2321.2653 -0.021303124 -0.015513403 -0.017568894 -0.030827075 -2321.2653 0 Loop time of 1.10293 on 1 procs for 698 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.2176822 -2321.26528485 -2321.26528485 Force two-norm initial, final = 14.5766 4.32541e-05 Force max component initial, final = 12.0685 3.3255e-05 Final line search alpha, max atom move = 1 3.3255e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76066 | 0.76066 | 0.76066 | 0.0 | 68.97 Neigh | 0.21162 | 0.21162 | 0.21162 | 0.0 | 19.19 Comm | 0.044841 | 0.044841 | 0.044841 | 0.0 | 4.07 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.05 Other | | 0.0851 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 238 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815759 -2319.7275 -2319.7275 7009.168 4642.2842 -3070.422 19455.642 -2319.7275 0 815800 -2319.8543 -2319.8543 -634.13238 -937.08864 -274.70014 -690.60835 -2319.8543 0 815900 -2319.8606 -2319.8606 -448.19849 -524.29301 -470.17334 -350.12913 -2319.8606 0 816000 -2319.8607 -2319.8607 -43.135562 -69.324847 -77.097775 17.015936 -2319.8607 0 816100 -2319.8607 -2319.8607 -2.3702082 4.2384135 0.35514444 -11.704183 -2319.8607 0 816200 -2319.8607 -2319.8607 1.4262794 3.0836867 1.4425199 -0.24736826 -2319.8607 0 816300 -2319.8607 -2319.8607 0.12947848 -0.035111689 0.13808645 0.28546069 -2319.8607 0 816358 -2319.8607 -2319.8607 0.068489499 0.056357191 0.029470306 0.119641 -2319.8607 0 Loop time of 1.00291 on 1 procs for 599 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.7274505 -2319.86067073 -2319.86067073 Force two-norm initial, final = 22.7707 0.000147369 Force max component initial, final = 20.9944 0.00012909 Final line search alpha, max atom move = 1 0.00012909 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65319 | 0.65319 | 0.65319 | 0.0 | 65.13 Neigh | 0.2335 | 0.2335 | 0.2335 | 0.0 | 23.28 Comm | 0.042128 | 0.042128 | 0.042128 | 0.0 | 4.20 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.05 Other | | 0.07346 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 262 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816358 -2317.8928 -2317.8928 9023.9963 3448.5474 -2020.7924 25644.234 -2317.8928 0 816400 -2318.0991 -2318.0991 1343.2091 -1134.3677 3741.8584 1422.1365 -2318.0991 0 816500 -2318.1086 -2318.1086 392.69376 453.28808 471.88632 252.90687 -2318.1086 0 816600 -2318.1096 -2318.1096 -9.1209462 -50.319589 61.867429 -38.910679 -2318.1096 0 816700 -2318.1096 -2318.1096 58.956957 107.0762 35.530453 34.264214 -2318.1096 0 816800 -2318.1096 -2318.1096 0.63237924 5.0601537 -2.2549196 -0.90809633 -2318.1096 0 816900 -2318.1096 -2318.1096 0.29446168 0.55649055 -0.064929934 0.39182444 -2318.1096 0 816904 -2318.1096 -2318.1096 -0.087633488 0.30549323 -0.35495952 -0.21343417 -2318.1096 0 Loop time of 0.954433 on 1 procs for 546 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.89276415 -2318.10959194 -2318.10959194 Force two-norm initial, final = 29.2427 0.000733722 Force max component initial, final = 27.6836 0.000383404 Final line search alpha, max atom move = 1 0.000383404 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59347 | 0.59347 | 0.59347 | 0.0 | 62.18 Neigh | 0.25173 | 0.25173 | 0.25173 | 0.0 | 26.38 Comm | 0.041186 | 0.041186 | 0.041186 | 0.0 | 4.32 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.05 Other | | 0.06745 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 284 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816904 -2315.9688 -2315.9688 9867.7361 2115.1263 -1183.1522 28671.234 -2315.9688 0 817000 -2316.2264 -2316.2264 278.07977 -129.04864 649.43823 313.84973 -2316.2264 0 817100 -2316.2291 -2316.2291 -39.438393 16.531402 -16.738384 -118.1082 -2316.2291 0 817200 -2316.2292 -2316.2292 4.1732822 3.4464819 4.3683219 4.7050429 -2316.2292 0 817300 -2316.2292 -2316.2292 -2.6087133 -5.3144163 -4.393197 1.8814734 -2316.2292 0 817400 -2316.2292 -2316.2292 0.067986709 -0.86474396 0.78288254 0.28582154 -2316.2292 0 817500 -2316.2292 -2316.2292 0.27368274 0.54847184 0.07373656 0.19883982 -2316.2292 0 817544 -2316.2292 -2316.2292 0.12297956 0.11652661 -0.081300849 0.33371294 -2316.2292 0 Loop time of 1.08029 on 1 procs for 640 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.96883079 -2316.22924981 -2316.22924981 Force two-norm initial, final = 32.4254 0.000405472 Force max component initial, final = 30.9676 0.000360407 Final line search alpha, max atom move = 1 0.000360407 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69563 | 0.69563 | 0.69563 | 0.0 | 64.39 Neigh | 0.2563 | 0.2563 | 0.2563 | 0.0 | 23.73 Comm | 0.045073 | 0.045073 | 0.045073 | 0.0 | 4.17 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.05 Other | | 0.0826 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 288 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817544 -2314.1212 -2314.1212 9795.4248 841.00263 -591.46551 29136.737 -2314.1212 0 817600 -2314.3765 -2314.3765 -1725.1929 -3541.9055 -708.0761 -925.59715 -2314.3765 0 817700 -2314.3826 -2314.3826 -33.844061 -57.226805 78.681291 -122.98667 -2314.3826 0 817800 -2314.3831 -2314.3831 -29.263129 -28.134758 1.9867906 -61.641418 -2314.3831 0 817900 -2314.3832 -2314.3832 0.59521869 2.619127 -1.7138598 0.88038888 -2314.3832 0 818000 -2314.3832 -2314.3832 0.57738897 16.078902 1.5251467 -15.871882 -2314.3832 0 818100 -2314.3832 -2314.3832 1.0275016 0.92953712 0.88538697 1.2675807 -2314.3832 0 818200 -2314.3832 -2314.3832 -0.007530003 -0.010777535 -0.013426759 0.0016142855 -2314.3832 0 818295 -2314.3832 -2314.3832 -0.016766785 -0.018553213 -0.013656293 -0.018090849 -2314.3832 0 Loop time of 1.22186 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.1211826 -2314.38322563 -2314.38322563 Force two-norm initial, final = 32.838 3.22244e-05 Force max component initial, final = 31.4889 2.00658e-05 Final line search alpha, max atom move = 1 2.00658e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81597 | 0.81597 | 0.81597 | 0.0 | 66.78 Neigh | 0.26064 | 0.26064 | 0.26064 | 0.0 | 21.33 Comm | 0.051395 | 0.051395 | 0.051395 | 0.0 | 4.21 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.06 Other | | 0.09299 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 293 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818295 -2312.4382 -2312.4382 9174.2294 8.3500766 -221.37391 27735.712 -2312.4382 0 818300 -2312.5873 -2312.5873 -15954.909 -14468.248 -13703.486 -19692.992 -2312.5873 0 818400 -2312.6721 -2312.6721 -276.31016 -369.22732 -337.3957 -122.30747 -2312.6721 0 818500 -2312.6724 -2312.6724 4.4137603 -11.313088 -6.7030027 31.257372 -2312.6724 0 818600 -2312.6724 -2312.6724 -4.2296958 0.17306065 -7.9220985 -4.9400496 -2312.6724 0 818700 -2312.6724 -2312.6724 -1.0451614 1.4157773 -2.2064975 -2.3447641 -2312.6724 0 818800 -2312.6724 -2312.6724 -2.1623151 -0.77716742 -4.5477669 -1.1620111 -2312.6724 0 818900 -2312.6724 -2312.6724 0.10789443 0.069782067 0.048715823 0.20518539 -2312.6724 0 819000 -2312.6724 -2312.6724 -0.13078345 -0.18141314 -0.086202228 -0.12473499 -2312.6724 0 819100 -2312.6724 -2312.6724 0.00019707607 0.00069731046 0.00013303366 -0.00023911591 -2312.6724 0 819200 -2312.6724 -2312.6724 2.8076326e-05 2.8917027e-05 6.6512156e-06 4.8660734e-05 -2312.6724 0 819248 -2312.6724 -2312.6724 -4.8085543e-06 3.0826208e-06 1.2778152e-05 -3.0286436e-05 -2312.6724 0 Loop time of 1.44394 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.43819061 -2312.67243444 -2312.67243444 Force two-norm initial, final = 31.2223 3.73457e-08 Force max component initial, final = 29.9933 3.27503e-08 Final line search alpha, max atom move = 1 3.27503e-08 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 71.62 Neigh | 0.23264 | 0.23264 | 0.23264 | 0.0 | 16.11 Comm | 0.058426 | 0.058426 | 0.058426 | 0.0 | 4.05 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.05 Other | | 0.1178 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 261 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819248 -2310.9499 -2310.9499 8249.4802 -575.08869 -33.976224 25357.506 -2310.9499 0 819300 -2311.139 -2311.139 734.67287 1284.6404 3291.3022 -2371.924 -2311.139 0 819400 -2311.1443 -2311.1443 -14.651444 -208.62669 314.64862 -149.97626 -2311.1443 0 819500 -2311.1444 -2311.1444 -9.8829671 -0.20410397 -3.0856754 -26.359122 -2311.1444 0 819600 -2311.1444 -2311.1444 -1.7486873 1.0722274 -4.7158979 -1.6023914 -2311.1444 0 819700 -2311.1444 -2311.1444 -13.726183 -9.3182908 -13.027948 -18.83231 -2311.1444 0 819800 -2311.1444 -2311.1444 -0.59428088 -0.9318493 0.56722674 -1.4182201 -2311.1444 0 819840 -2311.1444 -2311.1444 -0.0010638302 -0.24698209 0.36152001 -0.11772941 -2311.1444 0 Loop time of 0.995425 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 = -2310.94987355 -2311.1443811 -2311.1443811 Force two-norm initial, final = 28.5293 0.000499321 Force max component initial, final = 27.438 0.000391379 Final line search alpha, max atom move = 1 0.000391379 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64818 | 0.64818 | 0.64818 | 0.0 | 65.12 Neigh | 0.23113 | 0.23113 | 0.23113 | 0.0 | 23.22 Comm | 0.04201 | 0.04201 | 0.04201 | 0.0 | 4.22 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.05 Other | | 0.07348 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 259 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819840 -2310.9686 -2310.9686 889.525 268.56756 -295.0832 2695.0906 -2310.9686 0 819900 -2310.9709 -2310.9709 -45.9711 -46.932531 -56.153808 -34.826961 -2310.9709 0 820000 -2310.971 -2310.971 -7.7543434 -26.908354 3.4589078 0.18641639 -2310.971 0 820100 -2310.971 -2310.971 -0.95275455 -1.6624419 -1.5318528 0.33603108 -2310.971 0 820200 -2310.971 -2310.971 1.8811201 2.0373279 1.0943117 2.5117206 -2310.971 0 820300 -2310.971 -2310.971 -0.71284017 -1.2320478 -0.69398663 -0.21248606 -2310.971 0 820400 -2310.971 -2310.971 -0.038182439 0.1471233 -0.09323811 -0.16843251 -2310.971 0 820425 -2310.971 -2310.971 0.030724094 -0.096354509 0.30281456 -0.11428777 -2310.971 0 Loop time of 0.90377 on 1 procs for 585 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 = -2310.96855715 -2310.97101716 -2310.97101716 Force two-norm initial, final = 3.05949 0.000438406 Force max component initial, final = 2.91786 0.000327869 Final line search alpha, max atom move = 1 0.000327869 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64138 | 0.64138 | 0.64138 | 0.0 | 70.97 Neigh | 0.11975 | 0.11975 | 0.11975 | 0.0 | 13.25 Comm | 0.068805 | 0.068805 | 0.068805 | 0.0 | 7.61 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.06 Other | | 0.07318 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820425 -2309.4953 -2309.4953 7232.6916 -814.93292 13.523968 22499.484 -2309.4953 0 820500 -2309.6456 -2309.6456 361.09335 75.947489 405.27893 602.05362 -2309.6456 0 820600 -2309.6476 -2309.6476 -12.334412 1.6416464 -8.4895239 -30.155358 -2309.6476 0 820700 -2309.6477 -2309.6477 -10.58698 -3.0496698 -11.993991 -16.717279 -2309.6477 0 820800 -2309.6477 -2309.6477 -40.082361 -18.535641 -68.481628 -33.229813 -2309.6477 0 820900 -2309.6477 -2309.6477 -1.1576779 2.4845603 -1.7371182 -4.2204759 -2309.6477 0 821000 -2309.6477 -2309.6477 -1.6655698 -2.0132363 -0.46413605 -2.5193371 -2309.6477 0 821100 -2309.6477 -2309.6477 -0.03292373 0.029732959 -0.20986277 0.081358622 -2309.6477 0 821200 -2309.6477 -2309.6477 -0.00025551851 0.0031548286 -0.002047053 -0.0018743311 -2309.6477 0 821300 -2309.6477 -2309.6477 -7.2003651e-05 0.0065996155 -0.0017242856 -0.0050913409 -2309.6477 0 821400 -2309.6477 -2309.6477 -4.593186e-06 0.00025869421 -0.00049798159 0.00022550782 -2309.6477 0 821500 -2309.6477 -2309.6477 -0.00012425131 -0.00013549972 -0.00014771304 -8.954117e-05 -2309.6477 0 821600 -2309.6477 -2309.6477 4.2136032e-07 4.8525364e-07 3.8946955e-07 3.8935776e-07 -2309.6477 0 821657 -2309.6477 -2309.6477 -1.1664538e-08 -1.3801594e-08 -3.3122212e-08 1.1930192e-08 -2309.6477 0 Loop time of 1.81459 on 1 procs for 1232 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.49527403 -2309.64771486 -2309.64771486 Force two-norm initial, final = 25.3037 5.51243e-11 Force max component initial, final = 24.3609 3.58789e-11 Final line search alpha, max atom move = 1 3.58789e-11 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3477 | 1.3477 | 1.3477 | 0.0 | 74.27 Neigh | 0.24265 | 0.24265 | 0.24265 | 0.0 | 13.37 Comm | 0.071085 | 0.071085 | 0.071085 | 0.0 | 3.92 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.06 Other | | 0.1518 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59579 ave 59579 max 59579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59579 Ave neighs/atom = 513.612 Neighbor list builds = 271 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821657 -2308.4174 -2308.4174 6047.5726 -1061.78 35.634395 19168.863 -2308.4174 0 821700 -2308.5247 -2308.5247 -197.05208 -333.23457 -183.16768 -74.753976 -2308.5247 0 821800 -2308.5293 -2308.5293 16.727887 10.865994 10.891247 28.426421 -2308.5293 0 821900 -2308.5293 -2308.5293 -13.595575 -51.89359 12.287818 -1.1809513 -2308.5293 0 822000 -2308.5293 -2308.5293 1.3636909 1.7360075 1.5336457 0.82141959 -2308.5293 0 822100 -2308.5293 -2308.5293 0.26668703 2.9359223 0.51711683 -2.652978 -2308.5293 0 822200 -2308.5293 -2308.5293 0.11263016 0.039262244 0.21118575 0.087442494 -2308.5293 0 822300 -2308.5293 -2308.5293 0.046508667 0.069023785 0.053320291 0.017181925 -2308.5293 0 822374 -2308.5293 -2308.5293 2.1489061e-07 1.8441484e-05 1.7224056e-05 -3.5020868e-05 -2308.5293 0 Loop time of 1.16332 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 = -2308.4173646 -2308.52933439 -2308.52933439 Force two-norm initial, final = 21.5714 1.48832e-07 Force max component initial, final = 20.7654 3.79377e-08 Final line search alpha, max atom move = 1 3.79377e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78605 | 0.78605 | 0.78605 | 0.0 | 67.57 Neigh | 0.24133 | 0.24133 | 0.24133 | 0.0 | 20.74 Comm | 0.047515 | 0.047515 | 0.047515 | 0.0 | 4.08 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.05 Other | | 0.08773 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 268 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822374 -2307.5293 -2307.5293 4952.1328 -1124.2538 83.384882 15897.267 -2307.5293 0 822400 -2307.5991 -2307.5991 593.64098 426.95252 839.78492 514.18552 -2307.5991 0 822500 -2307.607 -2307.607 -54.117051 -76.055394 -5.3631783 -80.932579 -2307.607 0 822600 -2307.6072 -2307.6072 -120.50437 -124.2511 -149.58096 -87.681049 -2307.6072 0 822700 -2307.6072 -2307.6072 -0.44802017 -10.779641 14.545442 -5.1098618 -2307.6072 0 822800 -2307.6072 -2307.6072 -0.56517427 -1.4687031 -0.83447299 0.60765327 -2307.6072 0 822900 -2307.6072 -2307.6072 -0.052103435 -0.24906355 0.11800125 -0.025248 -2307.6072 0 823000 -2307.6072 -2307.6072 -0.086562412 -0.14548785 0.060358146 -0.17455754 -2307.6072 0 823100 -2307.6072 -2307.6072 -0.0013110495 0.010912539 0.016099795 -0.030945483 -2307.6072 0 823200 -2307.6072 -2307.6072 7.2432881e-06 7.234321e-06 6.5835808e-06 7.9119625e-06 -2307.6072 0 823248 -2307.6072 -2307.6072 -1.6334666e-06 -1.3910088e-06 -1.2932238e-06 -2.2161671e-06 -2307.6072 0 Loop time of 1.38243 on 1 procs for 874 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.52931456 -2307.60723783 -2307.60723783 Force two-norm initial, final = 17.9014 4.35316e-09 Force max component initial, final = 17.2291 2.40183e-09 Final line search alpha, max atom move = 1 2.40183e-09 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0283 | 1.0283 | 1.0283 | 0.0 | 74.38 Neigh | 0.19608 | 0.19608 | 0.19608 | 0.0 | 14.18 Comm | 0.051017 | 0.051017 | 0.051017 | 0.0 | 3.69 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.05 Other | | 0.1061 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 218 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 : 823248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823248 -2306.8211 -2306.8211 3943.5094 -1002.3932 107.35816 12725.563 -2306.8211 0 823300 -2306.8695 -2306.8695 165.60638 279.70642 58.016641 159.09609 -2306.8695 0 823400 -2306.8717 -2306.8717 89.162095 -19.123877 125.6578 160.95237 -2306.8717 0 823500 -2306.8717 -2306.8717 -0.72729553 -3.5390053 -4.1458898 5.5030085 -2306.8717 0 823600 -2306.8717 -2306.8717 4.8784849 2.2578275 7.1708322 5.2067951 -2306.8717 0 823700 -2306.8717 -2306.8717 5.6308276 4.919851 6.680177 5.2924547 -2306.8717 0 823800 -2306.8717 -2306.8717 -0.66424537 -0.12457348 -1.8082257 -0.059936949 -2306.8717 0 823900 -2306.8717 -2306.8717 -0.12397999 -0.038389856 -0.16721033 -0.1663398 -2306.8717 0 823984 -2306.8717 -2306.8717 -0.011750002 0.058652786 -0.0065671014 -0.087335691 -2306.8717 0 Loop time of 1.18041 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.8211434 -2306.87172407 -2306.87172407 Force two-norm initial, final = 14.3347 0.000131936 Force max component initial, final = 13.7969 9.46887e-05 Final line search alpha, max atom move = 1 9.46887e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81852 | 0.81852 | 0.81852 | 0.0 | 69.34 Neigh | 0.2237 | 0.2237 | 0.2237 | 0.0 | 18.95 Comm | 0.047137 | 0.047137 | 0.047137 | 0.0 | 3.99 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.05 Other | | 0.09027 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 248 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823984 -2306.2834 -2306.2834 2955.7973 -800.7142 11.130294 9656.9758 -2306.2834 0 824000 -2306.3087 -2306.3087 1815.5277 2797.3041 1385.2138 1264.0653 -2306.3087 0 824100 -2306.3127 -2306.3127 -84.933171 -31.226961 -127.40926 -96.163295 -2306.3127 0 824200 -2306.313 -2306.313 -6.2672552 24.142731 -58.449917 15.50542 -2306.313 0 824300 -2306.313 -2306.313 -0.35566236 -0.22614063 -0.088786864 -0.75205958 -2306.313 0 824400 -2306.313 -2306.313 -0.23294303 -0.39233363 -0.12253639 -0.18395907 -2306.313 0 824462 -2306.313 -2306.313 -0.073290546 -0.18099593 -0.040668407 0.0017926994 -2306.313 0 Loop time of 0.80657 on 1 procs for 478 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.28336986 -2306.31297604 -2306.31297604 Force two-norm initial, final = 10.8793 0.000334806 Force max component initial, final = 10.4732 0.000196346 Final line search alpha, max atom move = 1 0.000196346 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52421 | 0.52421 | 0.52421 | 0.0 | 64.99 Neigh | 0.18928 | 0.18928 | 0.18928 | 0.0 | 23.47 Comm | 0.033879 | 0.033879 | 0.033879 | 0.0 | 4.20 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.05 Other | | 0.0587 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 Neighbor list builds = 211 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824462 -2305.9084 -2305.9084 2001.6361 -659.72574 31.982793 6632.6511 -2305.9084 0 824500 -2305.9219 -2305.9219 63.016385 143.91301 61.734847 -16.598705 -2305.9219 0 824600 -2305.9228 -2305.9228 -9.2449379 -61.05205 30.42186 2.8953766 -2305.9228 0 824700 -2305.9228 -2305.9228 2.029648 1.3573498 2.503751 2.2278431 -2305.9228 0 824800 -2305.9228 -2305.9228 -1.0265798 -1.2483459 -1.3584113 -0.47298217 -2305.9228 0 824900 -2305.9228 -2305.9228 -0.55652131 -0.28881541 -0.75743861 -0.6233099 -2305.9228 0 825000 -2305.9228 -2305.9228 0.022537451 0.052199587 -0.021872471 0.037285237 -2305.9228 0 825100 -2305.9228 -2305.9228 0.038323208 0.12108278 0.0066705193 -0.012783673 -2305.9228 0 825200 -2305.9228 -2305.9228 -0.00086556539 -0.018289335 0.0080246313 0.0076680076 -2305.9228 0 825300 -2305.9228 -2305.9228 -2.5305185e-07 -7.1758687e-07 1.9243112e-07 -2.3399982e-07 -2305.9228 0 825365 -2305.9228 -2305.9228 -1.0897583e-07 8.4446695e-08 -2.2503377e-07 -1.8634042e-07 -2305.9228 0 Loop time of 1.31473 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 = -2305.90842585 -2305.92281395 -2305.92281395 Force two-norm initial, final = 7.48722 3.382e-10 Force max component initial, final = 7.19503 2.44151e-10 Final line search alpha, max atom move = 1 2.44151e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99066 | 0.99066 | 0.99066 | 0.0 | 75.35 Neigh | 0.16151 | 0.16151 | 0.16151 | 0.0 | 12.28 Comm | 0.050567 | 0.050567 | 0.050567 | 0.0 | 3.85 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.1111 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 180 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825365 -2305.6911 -2305.6911 1125.4019 -387.89423 -32.280158 3796.38 -2305.6911 0 825400 -2305.6956 -2305.6956 -10.296852 95.667778 -76.923178 -49.635157 -2305.6956 0 825500 -2305.6959 -2305.6959 18.120113 0.89031155 37.053629 16.416398 -2305.6959 0 825600 -2305.6959 -2305.6959 1.0537798 0.96202989 1.1467039 1.0526056 -2305.6959 0 825700 -2305.6959 -2305.6959 0.047393226 1.2507362 0.93691053 -2.045467 -2305.6959 0 825800 -2305.6959 -2305.6959 0.069322018 0.31861195 -0.13649501 0.025849112 -2305.6959 0 825900 -2305.6959 -2305.6959 0.037332325 0.026323332 0.093369086 -0.0076954434 -2305.6959 0 826000 -2305.6959 -2305.6959 0.018110011 -0.018021945 0.032634077 0.039717902 -2305.6959 0 826100 -2305.6959 -2305.6959 0.00071919031 0.0086997488 -0.0069238839 0.00038170602 -2305.6959 0 826200 -2305.6959 -2305.6959 5.7321818e-06 -5.4697693e-07 1.001247e-05 7.731052e-06 -2305.6959 0 826227 -2305.6959 -2305.6959 -1.7325044e-07 6.4779338e-08 -4.944565e-07 -9.0074139e-08 -2305.6959 0 Loop time of 1.24633 on 1 procs for 862 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.69106228 -2305.69591732 -2305.69591732 Force two-norm initial, final = 4.28905 1.12864e-09 Force max component initial, final = 4.11896 5.36518e-10 Final line search alpha, max atom move = 1 5.36518e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94639 | 0.94639 | 0.94639 | 0.0 | 75.93 Neigh | 0.14509 | 0.14509 | 0.14509 | 0.0 | 11.64 Comm | 0.047872 | 0.047872 | 0.047872 | 0.0 | 3.84 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.06 Other | | 0.1061 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 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 : 826227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826227 -2305.6282 -2305.6282 422.0556 46.599198 15.744676 1203.8229 -2305.6282 0 826300 -2305.6287 -2305.6287 -3.2204192 -2.3679051 0.033480145 -7.3268327 -2305.6287 0 826400 -2305.6287 -2305.6287 1.5524122 4.9684944 2.7495968 -3.0608546 -2305.6287 0 826500 -2305.6287 -2305.6287 -0.10469982 0.013679581 -0.42637706 0.098598009 -2305.6287 0 826600 -2305.6287 -2305.6287 -0.33359882 -0.021867107 -0.61523548 -0.36369389 -2305.6287 0 826700 -2305.6287 -2305.6287 -0.026063775 0.10313223 -0.056071167 -0.12525239 -2305.6287 0 826800 -2305.6287 -2305.6287 -0.0018532668 -0.0013304402 0.0023689853 -0.0065983456 -2305.6287 0 826817 -2305.6287 -2305.6287 0.0043362375 0.01122261 -0.035636168 0.03742227 -2305.6287 0 Loop time of 0.84869 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 = -2305.62820814 -2305.62867265 -2305.62867265 Force two-norm initial, final = 1.34984 5.84936e-05 Force max component initial, final = 1.30624 4.06062e-05 Final line search alpha, max atom move = 1 4.06062e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66123 | 0.66123 | 0.66123 | 0.0 | 77.91 Neigh | 0.08298 | 0.08298 | 0.08298 | 0.0 | 9.78 Comm | 0.031609 | 0.031609 | 0.031609 | 0.0 | 3.72 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.06 Other | | 0.07226 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 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 : 826817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826817 -2305.7176 -2305.7176 -443.87144 146.7785 -0.30723991 -1478.0856 -2305.7176 0 826900 -2305.7184 -2305.7184 -21.331952 -55.351739 -17.451485 8.8073686 -2305.7184 0 827000 -2305.7184 -2305.7184 0.38602963 0.80306199 0.63736121 -0.2823343 -2305.7184 0 827100 -2305.7184 -2305.7184 -0.56300644 0.21800251 1.457042 -3.3640638 -2305.7184 0 827200 -2305.7184 -2305.7184 0.11182567 0.015464475 0.15557369 0.16443885 -2305.7184 0 827300 -2305.7184 -2305.7184 0.04551477 0.056202505 -0.013093757 0.093435561 -2305.7184 0 827400 -2305.7184 -2305.7184 0.0069599913 0.014091266 0.0043567434 0.002431964 -2305.7184 0 827500 -2305.7184 -2305.7184 4.8924079e-05 0.00017558185 3.1046875e-05 -5.9856493e-05 -2305.7184 0 827513 -2305.7184 -2305.7184 -5.782587e-05 -4.158333e-05 -0.00014060649 8.7122125e-06 -2305.7184 0 Loop time of 0.994611 on 1 procs for 696 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.71764592 -2305.71840972 -2305.71840972 Force two-norm initial, final = 1.66872 3.15639e-07 Force max component initial, final = 1.60389 1.52568e-07 Final line search alpha, max atom move = 1 1.52568e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77829 | 0.77829 | 0.77829 | 0.0 | 78.25 Neigh | 0.093751 | 0.093751 | 0.093751 | 0.0 | 9.43 Comm | 0.03673 | 0.03673 | 0.03673 | 0.0 | 3.69 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.06 Other | | 0.08509 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59502 ave 59502 max 59502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59502 Ave neighs/atom = 512.948 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 : 827513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827513 -2305.9613 -2305.9613 -1207.7086 395.24591 4.3651762 -4022.737 -2305.9613 0 827600 -2305.9669 -2305.9669 28.061419 26.233656 15.322739 42.627863 -2305.9669 0 827700 -2305.967 -2305.967 -12.501005 4.0327773 -18.2672 -23.268592 -2305.967 0 827800 -2305.967 -2305.967 -0.49912228 0.28912359 -3.6795108 1.8930204 -2305.967 0 827900 -2305.967 -2305.967 -0.24117484 -0.24999892 -0.2781548 -0.19537081 -2305.967 0 828000 -2305.967 -2305.967 -0.015547583 -0.15700226 0.069289737 0.041069769 -2305.967 0 828100 -2305.967 -2305.967 -0.020294198 0.15592071 -0.029687578 -0.18711573 -2305.967 0 828105 -2305.967 -2305.967 0.032608037 0.0077457968 0.14648076 -0.056402443 -2305.967 0 Loop time of 0.917392 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.96131836 -2305.96703368 -2305.96703368 Force two-norm initial, final = 4.54103 0.000236145 Force max component initial, final = 4.36495 0.000158926 Final line search alpha, max atom move = 1 0.000158926 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66259 | 0.66259 | 0.66259 | 0.0 | 72.22 Neigh | 0.14655 | 0.14655 | 0.14655 | 0.0 | 15.97 Comm | 0.035623 | 0.035623 | 0.035623 | 0.0 | 3.88 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.06 Other | | 0.07198 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59487 ave 59487 max 59487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59487 Ave neighs/atom = 512.819 Neighbor list builds = 162 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828105 -2306.3636 -2306.3636 -2102.4044 475.72582 -130.20498 -6652.734 -2306.3636 0 828200 -2306.379 -2306.379 -1.3639604 -53.338281 89.923536 -40.677136 -2306.379 0 828300 -2306.3792 -2306.3792 -1.983006 -3.0577263 0.056429796 -2.9477216 -2306.3792 0 828400 -2306.3792 -2306.3792 -1.2964508 -9.0202157 14.260504 -9.1296403 -2306.3792 0 828500 -2306.3792 -2306.3792 -1.1689798 -0.73942447 -1.5296993 -1.2378157 -2306.3792 0 828600 -2306.3792 -2306.3792 0.10562605 -0.035005028 0.22776874 0.12411444 -2306.3792 0 828700 -2306.3792 -2306.3792 -0.015192592 -0.019057889 0.021576098 -0.048095985 -2306.3792 0 828800 -2306.3792 -2306.3792 0.035791552 0.014694636 0.05837645 0.034303571 -2306.3792 0 828900 -2306.3792 -2306.3792 -1.7189277e-05 -0.00011659059 -0.00015345903 0.00021848179 -2306.3792 0 828986 -2306.3792 -2306.3792 1.0179228e-06 -7.8149362e-07 7.7571772e-07 3.0595444e-06 -2306.3792 0 Loop time of 1.27893 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.36358824 -2306.37921641 -2306.37921641 Force two-norm initial, final = 7.48821 3.74629e-09 Force max component initial, final = 7.21791 3.31943e-09 Final line search alpha, max atom move = 1 3.31943e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98626 | 0.98626 | 0.98626 | 0.0 | 77.12 Neigh | 0.13756 | 0.13756 | 0.13756 | 0.0 | 10.76 Comm | 0.047322 | 0.047322 | 0.047322 | 0.0 | 3.70 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.06 Other | | 0.1069 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59471 ave 59471 max 59471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59471 Ave neighs/atom = 512.681 Neighbor list builds = 152 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 : 828986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828986 -2306.9306 -2306.9306 -2771.0124 766.45578 -22.487236 -9057.0059 -2306.9306 0 829000 -2306.9549 -2306.9549 1045.6451 3001.4868 -1644.5565 1780.0049 -2306.9549 0 829100 -2306.9603 -2306.9603 278.9778 -45.361043 682.18984 200.10461 -2306.9603 0 829200 -2306.9605 -2306.9605 -29.824431 -46.362808 -50.93802 7.8275349 -2306.9605 0 829300 -2306.9605 -2306.9605 15.558264 27.695714 -2.8185342 21.797612 -2306.9605 0 829400 -2306.9605 -2306.9605 0.079830999 6.2623388 -1.3948659 -4.6279799 -2306.9605 0 829500 -2306.9605 -2306.9605 0.17233965 0.018094226 0.38206253 0.11686219 -2306.9605 0 829600 -2306.9605 -2306.9605 -0.040073326 0.085174102 -0.17511571 -0.03027837 -2306.9605 0 829700 -2306.9605 -2306.9605 0.00050620587 0.0023800057 0.0026423389 -0.0035037269 -2306.9605 0 829800 -2306.9605 -2306.9605 5.8558778e-05 9.4267607e-05 1.8846607e-05 6.2562121e-05 -2306.9605 0 829900 -2306.9605 -2306.9605 -5.4110355e-08 4.0228363e-08 9.4501146e-09 -2.1200954e-07 -2306.9605 0 829935 -2306.9605 -2306.9605 1.2669067e-07 2.1814179e-07 -1.5249636e-07 3.1442657e-07 -2306.9605 0 Loop time of 1.48278 on 1 procs for 949 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.93059589 -2306.96050235 -2306.96050235 Force two-norm initial, final = 10.2096 4.54956e-10 Force max component initial, final = 9.8246 3.41073e-10 Final line search alpha, max atom move = 1 3.41073e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0629 | 1.0629 | 1.0629 | 0.0 | 71.68 Neigh | 0.24524 | 0.24524 | 0.24524 | 0.0 | 16.54 Comm | 0.057784 | 0.057784 | 0.057784 | 0.0 | 3.90 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.06 Other | | 0.1159 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59407 ave 59407 max 59407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59407 Ave neighs/atom = 512.129 Neighbor list builds = 270 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829935 -2307.6704 -2307.6704 -3599.3478 841.36393 -73.824092 -11565.583 -2307.6704 0 830000 -2307.7188 -2307.7188 -16.576814 30.846206 -21.141324 -59.435323 -2307.7188 0 830100 -2307.7201 -2307.7201 -6.2560224 -7.1882023 -9.7127961 -1.8670689 -2307.7201 0 830200 -2307.7201 -2307.7201 -5.5372042 -2.129439 -7.7256825 -6.7564912 -2307.7201 0 830300 -2307.7201 -2307.7201 1.2232905 0.9521541 1.6267528 1.0909647 -2307.7201 0 830400 -2307.7201 -2307.7201 -3.7578563 -5.7534717 -3.7269695 -1.7931277 -2307.7201 0 830500 -2307.7201 -2307.7201 -0.1711917 -0.1138527 -0.70886159 0.3091392 -2307.7201 0 830600 -2307.7201 -2307.7201 -0.015392401 -0.24252292 -0.012607084 0.2089528 -2307.7201 0 830700 -2307.7201 -2307.7201 -0.027349032 0.1567654 -0.051974966 -0.18683753 -2307.7201 0 830800 -2307.7201 -2307.7201 -0.022357795 -0.027699573 -0.0068887204 -0.032485092 -2307.7201 0 830865 -2307.7201 -2307.7201 -0.0065878371 0.012405336 -0.048657362 0.016488516 -2307.7201 0 Loop time of 1.40171 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.67043954 -2307.72011816 -2307.72011816 Force two-norm initial, final = 13.0243 0.000105163 Force max component initial, final = 12.5427 5.27529e-05 Final line search alpha, max atom move = 1 5.27529e-05 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.041 | 1.041 | 1.041 | 0.0 | 74.27 Neigh | 0.1935 | 0.1935 | 0.1935 | 0.0 | 13.80 Comm | 0.053164 | 0.053164 | 0.053164 | 0.0 | 3.79 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.06 Other | | 0.113 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59423 ave 59423 max 59423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59423 Ave neighs/atom = 512.267 Neighbor list builds = 214 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830865 -2308.593 -2308.593 -4416.6328 867.3661 -59.705844 -14057.559 -2308.593 0 830900 -2308.661 -2308.661 -177.66533 -993.8223 125.62241 335.2039 -2308.661 0 831000 -2308.6672 -2308.6672 -243.59763 -322.31461 22.937901 -431.41618 -2308.6672 0 831100 -2308.6673 -2308.6673 6.5829592 3.1969959 8.7822238 7.7696578 -2308.6673 0 831200 -2308.6673 -2308.6673 -8.901141 -32.869249 15.771714 -9.6058883 -2308.6673 0 831300 -2308.6674 -2308.6674 1.3564971 9.4934456 5.1460953 -10.570049 -2308.6674 0 831400 -2308.6674 -2308.6674 4.085111 2.7565761 2.065362 7.433395 -2308.6674 0 831500 -2308.6674 -2308.6674 -0.22541823 -0.72855762 0.45772112 -0.40541818 -2308.6674 0 831600 -2308.6674 -2308.6674 -0.031049817 -0.037169493 -0.027050729 -0.028929231 -2308.6674 0 831700 -2308.6674 -2308.6674 -4.2978272e-05 -9.8340925e-06 -8.9560978e-05 -2.9539747e-05 -2308.6674 0 831713 -2308.6674 -2308.6674 -2.6040534e-05 -2.1894967e-05 -3.3267668e-05 -2.2958968e-05 -2308.6674 0 Loop time of 1.3522 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.59302463 -2308.66735309 -2308.66735309 Force two-norm initial, final = 15.8185 7.69292e-08 Force max component initial, final = 15.2402 3.60539e-08 Final line search alpha, max atom move = 1 3.60539e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94689 | 0.94689 | 0.94689 | 0.0 | 70.03 Neigh | 0.24769 | 0.24769 | 0.24769 | 0.0 | 18.32 Comm | 0.053385 | 0.053385 | 0.053385 | 0.0 | 3.95 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.05 Other | | 0.1034 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59454 ave 59454 max 59454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59454 Ave neighs/atom = 512.534 Neighbor list builds = 274 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831713 -2309.7081 -2309.7081 -5184.3518 887.15382 -3.1897485 -16437.02 -2309.7081 0 831800 -2309.8108 -2309.8108 -8.9837067 -265.65985 325.08795 -86.379218 -2309.8108 0 831900 -2309.8119 -2309.8119 -217.43319 96.324253 -505.01282 -243.61101 -2309.8119 0 832000 -2309.812 -2309.812 -30.695761 12.510165 -72.74741 -31.850037 -2309.812 0 832100 -2309.812 -2309.812 -2.8784247 -0.55617764 -5.4821956 -2.5969009 -2309.812 0 832200 -2309.812 -2309.812 0.29158231 0.046065165 0.62685199 0.20182976 -2309.812 0 832300 -2309.812 -2309.812 0.29188927 0.59505644 0.32201014 -0.041398766 -2309.812 0 832400 -2309.812 -2309.812 0.11050287 0.05992144 0.19027237 0.081314796 -2309.812 0 832500 -2309.812 -2309.812 -0.001174417 -0.01393688 -0.021383644 0.031797273 -2309.812 0 832551 -2309.812 -2309.812 -2.5883436e-05 -0.00050345791 -0.00030386327 0.00072967088 -2309.812 0 Loop time of 1.31394 on 1 procs for 838 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.7080566 -2309.8119868 -2309.8119868 Force two-norm initial, final = 18.4923 1.06387e-06 Force max component initial, final = 17.8129 7.90752e-07 Final line search alpha, max atom move = 1 7.90752e-07 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93539 | 0.93539 | 0.93539 | 0.0 | 71.19 Neigh | 0.22205 | 0.22205 | 0.22205 | 0.0 | 16.90 Comm | 0.052091 | 0.052091 | 0.052091 | 0.0 | 3.96 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.05 Other | | 0.1035 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 243 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832551 -2311.0241 -2311.0241 -5994.4932 711.24816 10.406577 -18705.134 -2311.0241 0 832600 -2311.1521 -2311.1521 -1220.1446 -275.19061 -2894.8526 -490.39043 -2311.1521 0 832700 -2311.1614 -2311.1614 -115.32619 -164.44074 -58.472142 -123.06568 -2311.1614 0 832800 -2311.1617 -2311.1617 3.7846758 -57.816142 80.363742 -11.193573 -2311.1617 0 832900 -2311.1618 -2311.1618 -5.6960028 -9.2488972 -6.5807725 -1.2583387 -2311.1618 0 833000 -2311.1618 -2311.1618 1.6871905 1.2576497 0.73179883 3.0721229 -2311.1618 0 833100 -2311.1618 -2311.1618 -0.23105861 -0.53908448 -0.026380122 -0.12771122 -2311.1618 0 833180 -2311.1618 -2311.1618 0.27930745 0.50010633 0.73138231 -0.39356631 -2311.1618 0 Loop time of 1.09557 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.02414703 -2311.16175728 -2311.16175728 Force two-norm initial, final = 21.0368 0.00106271 Force max component initial, final = 20.2616 0.000791877 Final line search alpha, max atom move = 1 0.000791877 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7071 | 0.7071 | 0.7071 | 0.0 | 64.54 Neigh | 0.26363 | 0.26363 | 0.26363 | 0.0 | 24.06 Comm | 0.046061 | 0.046061 | 0.046061 | 0.0 | 4.20 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.05 Other | | 0.0781 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 292 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833180 -2312.5428 -2312.5428 -6884.6682 268.89316 50.230392 -20973.128 -2312.5428 0 833200 -2312.6896 -2312.6896 661.18453 1404.4939 -777.11735 1356.1771 -2312.6896 0 833300 -2312.7164 -2312.7164 -236.01452 -115.65401 -394.60427 -197.78528 -2312.7164 0 833400 -2312.7174 -2312.7174 65.91213 265.91181 51.786951 -119.96237 -2312.7174 0 833500 -2312.7175 -2312.7175 4.5930668 8.6812353 7.1537586 -2.0557936 -2312.7175 0 833600 -2312.7175 -2312.7175 15.555889 22.455375 1.3013485 22.910943 -2312.7175 0 833700 -2312.7175 -2312.7175 5.2524659 6.6668383 5.3358349 3.7547244 -2312.7175 0 833800 -2312.7175 -2312.7175 0.1388315 -0.0086099678 -0.53377105 0.95887552 -2312.7175 0 833900 -2312.7175 -2312.7175 -0.04621227 -0.076903325 0.013662903 -0.075396388 -2312.7175 0 834000 -2312.7175 -2312.7175 0.0003597908 -0.00049814205 0.0004319683 0.0011455461 -2312.7175 0 834100 -2312.7175 -2312.7175 3.414594e-05 0.00023600894 -6.0283516e-05 -7.3287606e-05 -2312.7175 0 834200 -2312.7175 -2312.7175 -1.7232296e-07 2.5143161e-07 -2.4798668e-06 1.7114663e-06 -2312.7175 0 834300 -2312.7175 -2312.7175 8.2197367e-08 9.8142827e-08 4.0286531e-08 1.0816274e-07 -2312.7175 0 Loop time of 1.74031 on 1 procs for 1120 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.54275926 -2312.71746752 -2312.71746752 Force two-norm initial, final = 23.567 1.70535e-10 Force max component initial, final = 22.7066 1.17105e-10 Final line search alpha, max atom move = 1 1.17105e-10 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2558 | 1.2558 | 1.2558 | 0.0 | 72.16 Neigh | 0.27742 | 0.27742 | 0.27742 | 0.0 | 15.94 Comm | 0.068252 | 0.068252 | 0.068252 | 0.0 | 3.92 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.06 Other | | 0.1377 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 308 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834300 -2314.2529 -2314.2529 -7437.0075 -141.79795 256.53253 -22425.757 -2314.2529 0 834400 -2314.4564 -2314.4564 1332.4396 -1347.6053 2300.8917 3044.0323 -2314.4564 0 834500 -2314.4602 -2314.4602 -9.5590674 -4.5703848 19.250578 -43.357395 -2314.4602 0 834600 -2314.4603 -2314.4603 27.975564 136.95196 -8.3791671 -44.646096 -2314.4603 0 834700 -2314.4603 -2314.4603 5.0668268 2.0196846 2.0926501 11.088146 -2314.4603 0 834800 -2314.4603 -2314.4603 -5.7563038 -2.6994786 -5.3883089 -9.181124 -2314.4603 0 834900 -2314.4603 -2314.4603 1.6194962 -0.239801 4.9098622 0.18842746 -2314.4603 0 834971 -2314.4603 -2314.4603 0.2365563 0.13709329 0.57715284 -0.0045772296 -2314.4603 0 Loop time of 1.11773 on 1 procs for 671 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.25288046 -2314.4602792 -2314.4602792 Force two-norm initial, final = 25.2285 0.000715404 Force max component initial, final = 24.2652 0.00062415 Final line search alpha, max atom move = 1 0.00062415 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75596 | 0.75596 | 0.75596 | 0.0 | 67.63 Neigh | 0.23397 | 0.23397 | 0.23397 | 0.0 | 20.93 Comm | 0.044818 | 0.044818 | 0.044818 | 0.0 | 4.01 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.05 Other | | 0.08227 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 260 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834971 -2316.111 -2316.111 -7920.5826 -904.03481 527.64592 -23385.359 -2316.111 0 835000 -2316.3215 -2316.3215 -1333.3407 -266.2804 272.19848 -4005.94 -2316.3215 0 835100 -2316.3421 -2316.3421 24.334077 -45.816547 74.816561 44.002218 -2316.3421 0 835200 -2316.3425 -2316.3425 -14.438174 -5.4272056 -9.3128491 -28.574466 -2316.3425 0 835300 -2316.3426 -2316.3426 3.4020515 9.8322009 -9.6100735 9.9840272 -2316.3426 0 835400 -2316.3426 -2316.3426 -0.052425012 -2.8482233 1.4054854 1.2854629 -2316.3426 0 835500 -2316.3426 -2316.3426 0.79349462 1.0774555 1.0183194 0.28470895 -2316.3426 0 835600 -2316.3426 -2316.3426 0.00094407598 0.0090321763 0.004152272 -0.01035222 -2316.3426 0 835700 -2316.3426 -2316.3426 -0.00015163592 -0.00053906713 0.00021902939 -0.00013487002 -2316.3426 0 835777 -2316.3426 -2316.3426 6.3425235e-08 1.1138772e-07 6.7915153e-08 1.0972834e-08 -2316.3426 0 Loop time of 1.28272 on 1 procs for 806 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.11095195 -2316.34257356 -2316.34257356 Force two-norm initial, final = 26.3459 4.76934e-10 Force max component initial, final = 25.2881 1.2036e-10 Final line search alpha, max atom move = 1 1.2036e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90891 | 0.90891 | 0.90891 | 0.0 | 70.86 Neigh | 0.2246 | 0.2246 | 0.2246 | 0.0 | 17.51 Comm | 0.050151 | 0.050151 | 0.050151 | 0.0 | 3.91 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.05 Other | | 0.09825 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 248 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835777 -2318.0352 -2318.0352 -7977.0772 -1802.0092 1048.7264 -23177.949 -2318.0352 0 835800 -2318.2402 -2318.2402 356.66144 -225.48482 59.301783 1236.1674 -2318.2402 0 835900 -2318.2661 -2318.2661 211.42853 363.56958 455.4266 -184.7106 -2318.2661 0 836000 -2318.2665 -2318.2665 25.869455 96.766569 18.792864 -37.951067 -2318.2665 0 836100 -2318.2666 -2318.2666 15.903487 50.257687 3.217962 -5.7651879 -2318.2666 0 836200 -2318.2666 -2318.2666 -0.22822296 -0.32144394 -0.62805799 0.26483306 -2318.2666 0 836300 -2318.2666 -2318.2666 -0.63799474 -0.53252584 -0.95349608 -0.4279623 -2318.2666 0 836400 -2318.2666 -2318.2666 -0.68550463 -1.0491344 -0.5194549 -0.48792462 -2318.2666 0 836500 -2318.2666 -2318.2666 0.39621181 0.29161347 0.36912195 0.5279 -2318.2666 0 836600 -2318.2666 -2318.2666 -0.00016133268 -0.00061410311 0.00069304673 -0.00056294166 -2318.2666 0 836700 -2318.2666 -2318.2666 0.00018526537 0.00038030178 4.8925907e-05 0.00012656842 -2318.2666 0 836800 -2318.2666 -2318.2666 -3.4040195e-07 -6.1224029e-07 -8.2519557e-07 4.1623001e-07 -2318.2666 0 836828 -2318.2666 -2318.2666 -1.5488509e-06 -1.3443336e-06 -1.1762051e-06 -2.1260139e-06 -2318.2666 0 Loop time of 1.58791 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.03524924 -2318.26658768 -2318.26658768 Force two-norm initial, final = 26.2063 3.03511e-09 Force max component initial, final = 25.0479 2.29776e-09 Final line search alpha, max atom move = 1 2.29776e-09 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1812 | 1.1812 | 1.1812 | 0.0 | 74.39 Neigh | 0.21798 | 0.21798 | 0.21798 | 0.0 | 13.73 Comm | 0.060095 | 0.060095 | 0.060095 | 0.0 | 3.78 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.06 Other | | 0.1275 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 242 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836828 -2319.8709 -2319.8709 -7523.9696 -2979.7824 1747.8573 -21339.984 -2319.8709 0 836900 -2320.0638 -2320.0638 -433.52593 33.627449 -718.63536 -615.56988 -2320.0638 0 837000 -2320.0694 -2320.0694 -48.573397 -20.497756 -57.048566 -68.17387 -2320.0694 0 837100 -2320.0695 -2320.0695 -1.6406477 -19.3697 0.71012373 13.737633 -2320.0695 0 837200 -2320.0695 -2320.0695 3.6744031 11.893303 -1.1091659 0.23907201 -2320.0695 0 837300 -2320.0695 -2320.0695 -0.4483538 -1.9129052 -0.78200143 1.3498452 -2320.0695 0 837400 -2320.0695 -2320.0695 -0.156711 0.15046378 -0.43048684 -0.19010995 -2320.0695 0 837500 -2320.0695 -2320.0695 0.012340977 0.029406126 -0.26263273 0.27024954 -2320.0695 0 837600 -2320.0695 -2320.0695 -0.0021734222 0.00069637151 0.0023476688 -0.0095643069 -2320.0695 0 837700 -2320.0695 -2320.0695 -0.00022369992 -0.00022775166 -0.00025632239 -0.00018702572 -2320.0695 0 837800 -2320.0695 -2320.0695 2.1902019e-07 9.8018855e-07 -3.1129846e-07 -1.1829515e-08 -2320.0695 0 837881 -2320.0695 -2320.0695 -2.6592252e-08 -5.916783e-08 -7.1108219e-08 5.0499292e-08 -2320.0695 0 Loop time of 1.60566 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.8708618 -2320.06948035 -2320.06948035 Force two-norm initial, final = 24.3412 1.8099e-10 Force max component initial, final = 23.0477 7.67535e-11 Final line search alpha, max atom move = 1 7.67535e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1895 | 1.1895 | 1.1895 | 0.0 | 74.08 Neigh | 0.22627 | 0.22627 | 0.22627 | 0.0 | 14.09 Comm | 0.060918 | 0.060918 | 0.060918 | 0.0 | 3.79 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.05 Other | | 0.1279 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 250 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837881 -2321.4069 -2321.4069 -6185.4216 -4165.0878 2800.9651 -17192.142 -2321.4069 0 837900 -2321.5164 -2321.5164 -21.159383 -201.35833 -379.42142 517.3016 -2321.5164 0 838000 -2321.5359 -2321.5359 -21.876834 -142.86174 236.65415 -159.42292 -2321.5359 0 838100 -2321.5361 -2321.5361 -108.99936 -112.11424 -133.64636 -81.237485 -2321.5361 0 838200 -2321.5361 -2321.5361 -3.9783173 -6.3912032 -3.1592025 -2.3845461 -2321.5361 0 838300 -2321.5361 -2321.5361 -0.035083541 -5.144195 0.0044453222 5.034499 -2321.5361 0 838400 -2321.5361 -2321.5361 0.27573804 1.1745906 0.35178438 -0.69916089 -2321.5361 0 838500 -2321.5361 -2321.5361 0.024739113 0.011995 0.037222967 0.024999371 -2321.5361 0 838600 -2321.5361 -2321.5361 1.0965187e-05 2.5127979e-05 2.6925749e-05 -1.9158167e-05 -2321.5361 0 838690 -2321.5361 -2321.5361 -8.9220019e-08 -7.4043083e-07 1.7007783e-06 -1.2280075e-06 -2321.5361 0 Loop time of 1.30157 on 1 procs for 809 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.40685914 -2321.5360781 -2321.5360781 Force two-norm initial, final = 20.1419 2.43525e-09 Force max component initial, final = 18.5579 1.83488e-09 Final line search alpha, max atom move = 1 1.83488e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93857 | 0.93857 | 0.93857 | 0.0 | 72.11 Neigh | 0.21443 | 0.21443 | 0.21443 | 0.0 | 16.47 Comm | 0.049532 | 0.049532 | 0.049532 | 0.0 | 3.81 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.06 Other | | 0.09815 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 238 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838690 -2322.4095 -2322.4095 -4230.8135 -5458.8907 3941.2866 -11174.836 -2322.4095 0 838700 -2322.447 -2322.447 -3001.6939 -8137.9843 2171.1846 -3038.282 -2322.447 0 838800 -2322.4616 -2322.4616 -254.65042 -83.348119 -0.66103685 -679.9421 -2322.4616 0 838900 -2322.4623 -2322.4623 0.036798003 82.915952 -29.696308 -53.10925 -2322.4623 0 839000 -2322.4623 -2322.4623 -6.2217312 11.681063 -9.1265067 -21.21975 -2322.4623 0 839100 -2322.4624 -2322.4624 -10.641974 -15.478013 -2.7804107 -13.667498 -2322.4624 0 839200 -2322.4624 -2322.4624 0.39495224 1.5070457 0.93875653 -1.2609455 -2322.4624 0 839300 -2322.4624 -2322.4624 -1.3848385 -2.0398841 -1.1636816 -0.95094985 -2322.4624 0 839400 -2322.4624 -2322.4624 0.18853632 0.18191063 0.21630365 0.16739469 -2322.4624 0 839500 -2322.4624 -2322.4624 6.1688988e-05 0.0002823355 0.00092893089 -0.0010261994 -2322.4624 0 839600 -2322.4624 -2322.4624 7.5496061e-07 -5.3917134e-06 4.8374893e-06 2.819106e-06 -2322.4624 0 839700 -2322.4624 -2322.4624 -5.8798221e-07 -7.2799617e-07 -7.5721964e-07 -2.7873081e-07 -2322.4624 0 839707 -2322.4624 -2322.4624 -9.2766115e-09 -2.5180181e-07 -8.0418949e-09 2.3201387e-07 -2322.4624 0 Loop time of 1.61621 on 1 procs for 1017 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.40953818 -2322.46235296 -2322.46235296 Force two-norm initial, final = 14.5421 5.01977e-10 Force max component initial, final = 12.0575 2.71657e-10 Final line search alpha, max atom move = 1 2.71657e-10 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1534 | 1.1534 | 1.1534 | 0.0 | 71.37 Neigh | 0.27162 | 0.27162 | 0.27162 | 0.0 | 16.81 Comm | 0.063673 | 0.063673 | 0.063673 | 0.0 | 3.94 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.05 Other | | 0.1264 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 300 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839707 -2322.7486 -2322.7486 -1334.877 -5678.3632 5144.2348 -3470.5027 -2322.7486 0 839800 -2322.7549 -2322.7549 -46.255304 -76.650138 -14.552795 -47.562977 -2322.7549 0 839900 -2322.755 -2322.755 13.529417 46.836406 -2.7999601 -3.4481942 -2322.755 0 840000 -2322.755 -2322.755 -0.52039704 -0.86157026 -0.35961796 -0.34000291 -2322.755 0 840100 -2322.755 -2322.755 -0.056480943 0.15137292 -0.22223233 -0.098583416 -2322.755 0 840200 -2322.755 -2322.755 0.0032234537 0.012849268 -0.0053984508 0.0022195443 -2322.755 0 840300 -2322.755 -2322.755 0.00027529275 -0.00018462441 0.00014943878 0.00086106387 -2322.755 0 840400 -2322.755 -2322.755 1.659569e-05 4.6668299e-06 3.5815737e-05 9.3045017e-06 -2322.755 0 840477 -2322.755 -2322.755 4.55281e-07 5.4010028e-07 5.4797715e-07 2.7776559e-07 -2322.755 0 Loop time of 1.14397 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.74861362 -2322.75497095 -2322.75497095 Force two-norm initial, final = 9.14782 1.01207e-09 Force max component initial, final = 6.12525 5.90908e-10 Final line search alpha, max atom move = 1 5.90908e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86561 | 0.86561 | 0.86561 | 0.0 | 75.67 Neigh | 0.13975 | 0.13975 | 0.13975 | 0.0 | 12.22 Comm | 0.043366 | 0.043366 | 0.043366 | 0.0 | 3.79 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.06 Other | | 0.09446 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60002 ave 60002 max 60002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60002 Ave neighs/atom = 517.259 Neighbor list builds = 156 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840477 -2322.4801 -2322.4801 1233.1175 -5586.0561 5871.8354 3413.5732 -2322.4801 0 840500 -2322.4858 -2322.4858 -140.94066 -505.79513 125.09141 -42.118255 -2322.4858 0 840600 -2322.4863 -2322.4863 24.606787 37.109286 33.276259 3.4348166 -2322.4863 0 840700 -2322.4863 -2322.4863 -11.64713 -0.30894299 -26.940687 -7.6917601 -2322.4863 0 840800 -2322.4863 -2322.4863 0.60886806 5.1797589 -0.48332909 -2.8698256 -2322.4863 0 840900 -2322.4863 -2322.4863 0.37926067 0.47085559 0.33720088 0.32972555 -2322.4863 0 841000 -2322.4863 -2322.4863 -0.01769209 -0.079292846 0.053320856 -0.027104282 -2322.4863 0 841100 -2322.4863 -2322.4863 -0.0041867943 -0.0070562055 -0.0046315217 -0.00087265564 -2322.4863 0 841200 -2322.4863 -2322.4863 -1.0373727e-06 1.9639819e-05 1.6904384e-05 -3.9656321e-05 -2322.4863 0 841273 -2322.4863 -2322.4863 1.5821132e-07 8.9367012e-08 2.5288456e-07 1.3238238e-07 -2322.4863 0 Loop time of 1.16446 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 = -2322.48014804 -2322.48628695 -2322.48628695 Force two-norm initial, final = 9.55466 3.37354e-10 Force max component initial, final = 6.33345 2.72719e-10 Final line search alpha, max atom move = 1 2.72719e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89336 | 0.89336 | 0.89336 | 0.0 | 76.72 Neigh | 0.12905 | 0.12905 | 0.12905 | 0.0 | 11.08 Comm | 0.043679 | 0.043679 | 0.043679 | 0.0 | 3.75 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.06 Other | | 0.09752 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841273 -2321.8184 -2321.8184 3179.4733 -4958.3752 6158.7083 8338.0867 -2321.8184 0 841300 -2321.8428 -2321.8428 552.30441 998.25915 274.66726 383.98681 -2321.8428 0 841400 -2321.8455 -2321.8455 23.311872 -77.43095 254.5767 -107.21013 -2321.8455 0 841500 -2321.8457 -2321.8457 -2.1112197 -34.333877 23.468189 4.5320299 -2321.8457 0 841600 -2321.8457 -2321.8457 -24.208443 -29.528301 -19.366511 -23.730516 -2321.8457 0 841700 -2321.8457 -2321.8457 6.327072 4.0490015 11.355559 3.5766556 -2321.8457 0 841800 -2321.8457 -2321.8457 -0.3199976 0.74970416 -0.84859432 -0.86110264 -2321.8457 0 841900 -2321.8457 -2321.8457 -0.036264367 -0.040185589 -0.019861395 -0.048746117 -2321.8457 0 842000 -2321.8457 -2321.8457 -0.00064072541 -0.0048681553 -0.0047281051 0.0076740842 -2321.8457 0 842100 -2321.8457 -2321.8457 -4.7542795e-06 7.7904775e-05 3.7447568e-05 -0.00012961518 -2321.8457 0 842200 -2321.8457 -2321.8457 4.7282184e-08 1.5698746e-08 5.8047588e-08 6.8100219e-08 -2321.8457 0 842218 -2321.8457 -2321.8457 -3.9729381e-08 -3.9305548e-08 -3.7992694e-08 -4.1889902e-08 -2321.8457 0 Loop time of 1.46204 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.81837382 -2321.84569454 -2321.84569454 Force two-norm initial, final = 12.7003 9.54699e-11 Force max component initial, final = 8.99422 4.51841e-11 Final line search alpha, max atom move = 1 4.51841e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0614 | 1.0614 | 1.0614 | 0.0 | 72.59 Neigh | 0.22842 | 0.22842 | 0.22842 | 0.0 | 15.62 Comm | 0.056361 | 0.056361 | 0.056361 | 0.0 | 3.85 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.05 Other | | 0.1149 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 252 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842218 -2320.9961 -2320.9961 4084.4317 -4121.2486 5630.8471 10743.697 -2320.9961 0 842300 -2321.0385 -2321.0385 -477.08505 -408.71428 -84.087329 -938.45353 -2321.0385 0 842400 -2321.0389 -2321.0389 -30.898736 10.810126 -43.35441 -60.151924 -2321.0389 0 842500 -2321.039 -2321.039 2.5661103 8.939088 -10.946209 9.7054513 -2321.039 0 842600 -2321.039 -2321.039 0.98319031 1.2985157 1.0033807 0.64767453 -2321.039 0 842700 -2321.039 -2321.039 -0.071618164 -0.68258139 0.45036372 0.017363184 -2321.039 0 842742 -2321.039 -2321.039 0.68838741 1.3024764 0.044732839 0.71795297 -2321.039 0 Loop time of 0.896909 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 = -2320.99607441 -2321.03895902 -2321.03895902 Force two-norm initial, final = 14.2641 0.00183899 Force max component initial, final = 11.5912 0.00140582 Final line search alpha, max atom move = 1 0.00140582 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59005 | 0.59005 | 0.59005 | 0.0 | 65.79 Neigh | 0.2051 | 0.2051 | 0.2051 | 0.0 | 22.87 Comm | 0.036856 | 0.036856 | 0.036856 | 0.0 | 4.11 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.05 Other | | 0.06438 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 226 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842742 -2320.1795 -2320.1795 4066.9451 -3482.2426 4762.9755 10920.102 -2320.1795 0 842800 -2320.2209 -2320.2209 91.533956 118.61429 113.5941 42.393477 -2320.2209 0 842900 -2320.2228 -2320.2228 121.04956 -113.35263 262.7247 213.77663 -2320.2228 0 843000 -2320.2228 -2320.2228 -31.882181 -14.294433 -43.305141 -38.046969 -2320.2228 0 843100 -2320.2228 -2320.2228 1.37817 8.344898 0.75970245 -4.9700904 -2320.2228 0 843200 -2320.2228 -2320.2228 -0.39072906 1.8772619 -1.3365843 -1.7128647 -2320.2228 0 843276 -2320.2228 -2320.2228 -0.046889027 -0.0049557338 -0.0026641685 -0.13304718 -2320.2228 0 Loop time of 0.926938 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.17949464 -2320.22281116 -2320.22281116 Force two-norm initial, final = 13.8625 0.000265602 Force max component initial, final = 11.7843 0.000143569 Final line search alpha, max atom move = 1 0.000143569 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59873 | 0.59873 | 0.59873 | 0.0 | 64.59 Neigh | 0.22366 | 0.22366 | 0.22366 | 0.0 | 24.13 Comm | 0.038479 | 0.038479 | 0.038479 | 0.0 | 4.15 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.05 Other | | 0.06548 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 248 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843276 -2319.4654 -2319.4654 3643.9591 -2640.9655 3904.8829 9667.9597 -2319.4654 0 843300 -2319.496 -2319.496 -277.18247 -695.83962 100.52755 -236.23535 -2319.496 0 843400 -2319.4993 -2319.4993 177.81312 -61.724554 386.48731 208.6766 -2319.4993 0 843500 -2319.4995 -2319.4995 -2.2339988 1.3329586 -4.4750538 -3.559901 -2319.4995 0 843600 -2319.4995 -2319.4995 -1.7019956 -0.35524635 -3.4911001 -1.2596403 -2319.4995 0 843700 -2319.4995 -2319.4995 0.088917107 0.082195494 -0.69734878 0.88190461 -2319.4995 0 843702 -2319.4995 -2319.4995 0.38352551 0.38662533 0.53373376 0.23021745 -2319.4995 0 Loop time of 0.736999 on 1 procs for 426 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 = -2319.46536805 -2319.49945447 -2319.49945447 Force two-norm initial, final = 12.0328 0.000841846 Force max component initial, final = 10.4356 0.000576204 Final line search alpha, max atom move = 1 0.000576204 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47842 | 0.47842 | 0.47842 | 0.0 | 64.91 Neigh | 0.17506 | 0.17506 | 0.17506 | 0.0 | 23.75 Comm | 0.030602 | 0.030602 | 0.030602 | 0.0 | 4.15 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.04 Other | | 0.0525 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 194 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843702 -2318.9062 -2318.9062 2808.9368 -1958.4847 2817.7486 7567.5463 -2318.9062 0 843800 -2318.9271 -2318.9271 9.8971779 -55.274647 -208.80674 293.77292 -2318.9271 0 843900 -2318.9274 -2318.9274 -16.029908 -6.5953348 -25.38731 -16.107078 -2318.9274 0 844000 -2318.9274 -2318.9274 10.977027 37.293047 -12.914037 8.5520705 -2318.9274 0 844100 -2318.9274 -2318.9274 0.67939608 0.887461 0.76128181 0.38944542 -2318.9274 0 844200 -2318.9274 -2318.9274 0.025273099 0.12149301 0.1412125 -0.18688621 -2318.9274 0 844300 -2318.9274 -2318.9274 0.002361043 0.0024253553 0.005307838 -0.00065006429 -2318.9274 0 844400 -2318.9274 -2318.9274 6.7288261e-05 0.00038400471 1.6102614e-05 -0.00019824254 -2318.9274 0 844433 -2318.9274 -2318.9274 1.7051005e-07 -6.9829898e-07 1.2498288e-06 -3.9999614e-08 -2318.9274 0 Loop time of 1.156 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.9062428 -2318.92739512 -2318.92739512 Force two-norm initial, final = 9.30741 4.38814e-08 Force max component initial, final = 8.17018 1.08578e-08 Final line search alpha, max atom move = 1 1.08578e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8187 | 0.8187 | 0.8187 | 0.0 | 70.82 Neigh | 0.20202 | 0.20202 | 0.20202 | 0.0 | 17.48 Comm | 0.04534 | 0.04534 | 0.04534 | 0.0 | 3.92 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.06 Other | | 0.08913 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 224 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844433 -2318.53 -2318.53 1931.9308 -1199.9601 1841.043 5154.7096 -2318.53 0 844500 -2318.5396 -2318.5396 -735.46643 -317.83461 -1175.662 -712.90273 -2318.5396 0 844600 -2318.5398 -2318.5398 -2.9972684 -2.0059845 -5.3717165 -1.6141041 -2318.5398 0 844700 -2318.5398 -2318.5398 -10.9061 -17.222205 -4.5671103 -10.928986 -2318.5398 0 844800 -2318.5398 -2318.5398 1.2866631 2.3516614 2.8015529 -1.2932249 -2318.5398 0 844900 -2318.5398 -2318.5398 0.075597829 -0.0078064439 0.19888794 0.035711994 -2318.5398 0 845000 -2318.5398 -2318.5398 0.12487494 0.35920422 -0.034426442 0.049847048 -2318.5398 0 845100 -2318.5398 -2318.5398 0.11558857 0.16940399 0.10525699 0.072104731 -2318.5398 0 845200 -2318.5398 -2318.5398 -0.022327006 -0.012206818 -0.033214884 -0.021559318 -2318.5398 0 845300 -2318.5398 -2318.5398 -0.00052947881 -0.00067655867 0.000157622 -0.0010694998 -2318.5398 0 845400 -2318.5398 -2318.5398 -1.3279117e-05 -3.9327132e-06 -5.5786638e-06 -3.0325975e-05 -2318.5398 0 845477 -2318.5398 -2318.5398 -9.6838438e-06 -3.1750369e-06 -1.2747751e-05 -1.3128743e-05 -2318.5398 0 Loop time of 1.52793 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.52999587 -2318.5398344 -2318.5398344 Force two-norm initial, final = 6.27766 2.29568e-08 Force max component initial, final = 5.56616 1.41765e-08 Final line search alpha, max atom move = 1 1.41765e-08 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1708 | 1.1708 | 1.1708 | 0.0 | 76.62 Neigh | 0.16995 | 0.16995 | 0.16995 | 0.0 | 11.12 Comm | 0.057597 | 0.057597 | 0.057597 | 0.0 | 3.77 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.06 Other | | 0.1285 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 Neighbor list builds = 188 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845477 -2318.3516 -2318.3516 930.11501 -640.93753 914.203 2517.0796 -2318.3516 0 845500 -2318.3537 -2318.3537 -40.481752 -34.279904 -106.20003 19.034683 -2318.3537 0 845600 -2318.3539 -2318.3539 -7.2155312 -34.141693 4.783564 7.7115354 -2318.3539 0 845700 -2318.3539 -2318.3539 0.63253269 -0.09328445 -0.17551634 2.1663988 -2318.3539 0 845800 -2318.3539 -2318.3539 0.71524772 7.5391497 -4.788042 -0.60536452 -2318.3539 0 845900 -2318.3539 -2318.3539 -0.1411789 -0.15728629 -0.061658868 -0.20459153 -2318.3539 0 846000 -2318.3539 -2318.3539 -0.0027763381 -0.0039548069 0.031062392 -0.0354366 -2318.3539 0 846100 -2318.3539 -2318.3539 0.012107283 0.028034799 -0.0017441663 0.010031218 -2318.3539 0 846200 -2318.3539 -2318.3539 -0.00032500363 0.003682725 -0.0045977621 -5.9973753e-05 -2318.3539 0 846300 -2318.3539 -2318.3539 -5.0615214e-07 -3.506493e-05 -3.0612016e-05 6.4158489e-05 -2318.3539 0 846400 -2318.3539 -2318.3539 -7.5592846e-09 1.098892e-08 3.6655846e-09 -3.7332358e-08 -2318.3539 0 846412 -2318.3539 -2318.3539 5.5008411e-07 4.8731042e-07 3.1660711e-07 8.4633481e-07 -2318.3539 0 Loop time of 1.33708 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.35156319 -2318.35389371 -2318.35389371 Force two-norm initial, final = 3.08118 1.1241e-09 Force max component initial, final = 2.71833 9.13994e-10 Final line search alpha, max atom move = 1 9.13994e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0489 | 1.0489 | 1.0489 | 0.0 | 78.45 Neigh | 0.12257 | 0.12257 | 0.12257 | 0.0 | 9.17 Comm | 0.049631 | 0.049631 | 0.049631 | 0.0 | 3.71 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.06 Other | | 0.115 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59691 ave 59691 max 59691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59691 Ave neighs/atom = 514.578 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846412 -2318.3733 -2318.3733 -115.0737 -12.722203 -90.940392 -241.55852 -2318.3733 0 846500 -2318.3734 -2318.3734 -1.9732384 1.0939351 -4.4171945 -2.5964556 -2318.3734 0 846600 -2318.3734 -2318.3734 1.0126089 1.9513895 -0.15912365 1.2455607 -2318.3734 0 846700 -2318.3734 -2318.3734 -0.091072409 0.46438411 -0.39666516 -0.34093618 -2318.3734 0 846800 -2318.3734 -2318.3734 0.015948143 0.019338442 -0.07272516 0.10123115 -2318.3734 0 846900 -2318.3734 -2318.3734 0.027158274 0.01756333 0.033882879 0.030028612 -2318.3734 0 847000 -2318.3734 -2318.3734 -0.00051718581 -0.00064881982 -0.00061411652 -0.00028862109 -2318.3734 0 847100 -2318.3734 -2318.3734 -9.7424615e-06 -9.4788535e-06 -8.6640565e-06 -1.1084474e-05 -2318.3734 0 847200 -2318.3734 -2318.3734 -5.2488201e-07 -2.0613672e-07 -8.181707e-07 -5.5033861e-07 -2318.3734 0 847222 -2318.3734 -2318.3734 -1.6936267e-07 -3.5383056e-07 1.4581274e-08 -1.6883871e-07 -2318.3734 0 Loop time of 1.06662 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.37333378 -2318.37335228 -2318.37335228 Force two-norm initial, final = 0.287189 4.29735e-10 Force max component initial, final = 0.260887 3.8214e-10 Final line search alpha, max atom move = 1 3.8214e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88787 | 0.88787 | 0.88787 | 0.0 | 83.24 Neigh | 0.04093 | 0.04093 | 0.04093 | 0.0 | 3.84 Comm | 0.038298 | 0.038298 | 0.038298 | 0.0 | 3.59 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.06 Other | | 0.09869 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59675 ave 59675 max 59675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59675 Ave neighs/atom = 514.44 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 : 847222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847222 -2318.5953 -2318.5953 -1100.7113 613.64726 -1005.4526 -2910.3285 -2318.5953 0 847300 -2318.5984 -2318.5984 -99.834204 -163.9716 285.62916 -421.16018 -2318.5984 0 847400 -2318.5985 -2318.5985 1.301673 -9.1670058 7.5928624 5.4791624 -2318.5985 0 847500 -2318.5985 -2318.5985 0.17520931 0.093821842 0.12002009 0.31178599 -2318.5985 0 847600 -2318.5985 -2318.5985 0.31921019 0.3056139 0.36579771 0.28621897 -2318.5985 0 847638 -2318.5985 -2318.5985 -0.00021360921 -0.25237755 0.11142523 0.14031149 -2318.5985 0 Loop time of 0.670681 on 1 procs for 416 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.59534761 -2318.59849261 -2318.59849261 Force two-norm initial, final = 3.5125 0.000391546 Force max component initial, final = 3.14318 0.000272546 Final line search alpha, max atom move = 1 0.000272546 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45827 | 0.45827 | 0.45827 | 0.0 | 68.33 Neigh | 0.1334 | 0.1334 | 0.1334 | 0.0 | 19.89 Comm | 0.027426 | 0.027426 | 0.027426 | 0.0 | 4.09 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.05 Other | | 0.05116 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 150 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847638 -2319.0113 -2319.0113 -1885.3791 1470.9967 -1869.7706 -5257.3634 -2319.0113 0 847700 -2319.0218 -2319.0218 -231.97325 -462.58731 -237.29271 3.9602538 -2319.0218 0 847800 -2319.0222 -2319.0222 -33.00465 -36.398961 -24.879843 -37.735147 -2319.0222 0 847900 -2319.0222 -2319.0222 -16.889732 5.9571272 -1.4458399 -55.180484 -2319.0222 0 848000 -2319.0222 -2319.0222 -18.062494 -2.6137095 -12.597849 -38.975922 -2319.0222 0 848099 -2319.0222 -2319.0222 -0.1692427 -0.13891109 0.26857432 -0.63739134 -2319.0222 0 Loop time of 0.793196 on 1 procs for 461 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 = -2319.01132458 -2319.02221461 -2319.02221461 Force two-norm initial, final = 6.46107 0.000985042 Force max component initial, final = 5.67759 0.000688355 Final line search alpha, max atom move = 1 0.000688355 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50818 | 0.50818 | 0.50818 | 0.0 | 64.07 Neigh | 0.19422 | 0.19422 | 0.19422 | 0.0 | 24.49 Comm | 0.033501 | 0.033501 | 0.033501 | 0.0 | 4.22 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.05 Other | | 0.05681 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 218 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848099 -2319.6053 -2319.6053 -2803.5187 1864.1808 -2775.0172 -7499.7197 -2319.6053 0 848100 -2319.6065 -2319.6065 1320.3957 2636.9624 959.52572 364.69898 -2319.6065 0 848200 -2319.6272 -2319.6272 38.922634 181.25791 331.30384 -395.79385 -2319.6272 0 848300 -2319.6275 -2319.6275 -25.789099 -43.00721 -32.474675 -1.885414 -2319.6275 0 848400 -2319.6275 -2319.6275 -3.9511042 2.7448028 -1.3562504 -13.241865 -2319.6275 0 848500 -2319.6275 -2319.6275 0.66137139 2.6566472 -1.6744533 1.0019203 -2319.6275 0 848600 -2319.6275 -2319.6275 0.30384614 -0.11526625 -1.881813 2.9086177 -2319.6275 0 848700 -2319.6275 -2319.6275 -0.084876758 -0.33757671 -0.14621922 0.22916565 -2319.6275 0 848800 -2319.6275 -2319.6275 -0.30160177 -0.75822226 0.034824619 -0.18140768 -2319.6275 0 848900 -2319.6275 -2319.6275 -0.09925694 -0.17121243 -0.11998496 -0.0065734274 -2319.6275 0 848911 -2319.6275 -2319.6275 0.016307237 0.015722129 0.00060449431 0.032595088 -2319.6275 0 Loop time of 1.22395 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 = -2319.60528944 -2319.62753744 -2319.62753744 Force two-norm initial, final = 9.18953 4.03035e-05 Force max component initial, final = 8.09818 3.51971e-05 Final line search alpha, max atom move = 1 3.51971e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89212 | 0.89212 | 0.89212 | 0.0 | 72.89 Neigh | 0.18473 | 0.18473 | 0.18473 | 0.0 | 15.09 Comm | 0.047839 | 0.047839 | 0.047839 | 0.0 | 3.91 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.05 Other | | 0.0984 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 207 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848911 -2320.3437 -2320.3437 -3361.3679 2585.516 -3600.8134 -9068.8062 -2320.3437 0 849000 -2320.3772 -2320.3772 394.62344 395.88309 328.98235 459.00488 -2320.3772 0 849100 -2320.3773 -2320.3773 -18.494732 -18.031828 -66.184085 28.731717 -2320.3773 0 849200 -2320.3774 -2320.3774 -1.4169186 -1.1621602 -0.68602238 -2.4025731 -2320.3774 0 849300 -2320.3774 -2320.3774 3.2103169 2.5969021 2.4020195 4.6320291 -2320.3774 0 849400 -2320.3774 -2320.3774 5.9927659 10.982014 1.6288128 5.3674714 -2320.3774 0 849500 -2320.3774 -2320.3774 0.066268729 0.12167904 0.080608736 -0.0034815864 -2320.3774 0 849600 -2320.3774 -2320.3774 -0.0011313669 -0.0064940311 0.0022953417 0.00080458882 -2320.3774 0 849683 -2320.3774 -2320.3774 0.00013700058 0.00019029593 0.00018192402 3.8781782e-05 -2320.3774 0 Loop time of 1.16614 on 1 procs for 772 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.34369586 -2320.37735442 -2320.37735442 Force two-norm initial, final = 11.2937 4.00137e-07 Force max component initial, final = 9.79068 2.05378e-07 Final line search alpha, max atom move = 1 2.05378e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84852 | 0.84852 | 0.84852 | 0.0 | 72.76 Neigh | 0.17708 | 0.17708 | 0.17708 | 0.0 | 15.18 Comm | 0.045622 | 0.045622 | 0.045622 | 0.0 | 3.91 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.06 Other | | 0.09413 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 199 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849683 -2321.1653 -2321.1653 -3739.3217 3255.2504 -4405.1938 -10068.022 -2321.1653 0 849700 -2321.2006 -2321.2006 62.705502 -336.20284 -1103.7457 1628.065 -2321.2006 0 849800 -2321.2062 -2321.2062 -237.15312 -266.86005 -470.63249 26.033171 -2321.2062 0 849900 -2321.2066 -2321.2066 -0.73134925 22.409339 34.18403 -58.787417 -2321.2066 0 850000 -2321.2066 -2321.2066 2.1884204 6.6128369 1.1638601 -1.211436 -2321.2066 0 850100 -2321.2066 -2321.2066 -1.3648707 -0.6146877 -0.011927711 -3.4679966 -2321.2066 0 850200 -2321.2066 -2321.2066 0.31992857 0.65363832 -0.3841343 0.6902817 -2321.2066 0 850300 -2321.2066 -2321.2066 -0.33676273 0.02373015 -0.50692294 -0.5270954 -2321.2066 0 850327 -2321.2066 -2321.2066 0.23266592 0.33224935 0.18587715 0.17987126 -2321.2066 0 Loop time of 1.00054 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.16526894 -2321.20658934 -2321.20658934 Force two-norm initial, final = 12.7939 0.000483234 Force max component initial, final = 10.8671 0.00035848 Final line search alpha, max atom move = 1 0.00035848 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70685 | 0.70685 | 0.70685 | 0.0 | 70.65 Neigh | 0.17489 | 0.17489 | 0.17489 | 0.0 | 17.48 Comm | 0.039813 | 0.039813 | 0.039813 | 0.0 | 3.98 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.05 Other | | 0.0783 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 196 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850327 -2321.967 -2321.967 -3591.7511 3967.9972 -5105.2686 -9637.9821 -2321.967 0 850400 -2322.0043 -2322.0043 -380.81342 -464.4395 -484.66244 -193.33832 -2322.0043 0 850500 -2322.0056 -2322.0056 32.395363 87.725694 32.318345 -22.85795 -2322.0056 0 850600 -2322.0056 -2322.0056 -21.312441 -10.949412 -26.916462 -26.071447 -2322.0056 0 850700 -2322.0056 -2322.0056 2.754984 2.2060077 5.6106398 0.44830447 -2322.0056 0 850800 -2322.0056 -2322.0056 -0.053530333 0.17655824 -0.13468652 -0.20246272 -2322.0056 0 850900 -2322.0056 -2322.0056 -0.2135343 -0.45177665 -0.10903546 -0.079790795 -2322.0056 0 851000 -2322.0056 -2322.0056 -0.11327209 -0.070898673 -0.17161337 -0.097304245 -2322.0056 0 851100 -2322.0056 -2322.0056 -0.0091102365 -0.075829004 -0.011251978 0.059750272 -2322.0056 0 851200 -2322.0056 -2322.0056 -0.00058972083 -0.0011781886 0.002036305 -0.0026272789 -2322.0056 0 851300 -2322.0056 -2322.0056 -0.00035762348 -0.00047948389 -9.1654907e-05 -0.00050173163 -2322.0056 0 851400 -2322.0056 -2322.0056 4.0745775e-07 2.843272e-07 4.207388e-08 8.9597217e-07 -2322.0056 0 851414 -2322.0056 -2322.0056 -9.9932175e-08 -2.3181586e-06 3.6613184e-06 -1.6429563e-06 -2322.0056 0 Loop time of 1.63335 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.96702614 -2322.00560945 -2322.00560945 Force two-norm initial, final = 12.9122 5.33143e-09 Force max component initial, final = 10.4004 3.95062e-09 Final line search alpha, max atom move = 1 3.95062e-09 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1968 | 1.1968 | 1.1968 | 0.0 | 73.27 Neigh | 0.23704 | 0.23704 | 0.23704 | 0.0 | 14.51 Comm | 0.064504 | 0.064504 | 0.064504 | 0.0 | 3.95 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.06 Other | | 0.1339 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 264 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851414 -2322.5833 -2322.5833 -2650.6993 4773.2895 -5569.5883 -7155.7991 -2322.5833 0 851500 -2322.6055 -2322.6055 -369.76243 -371.41073 -684.99081 -52.885739 -2322.6055 0 851600 -2322.6059 -2322.6059 -7.2698681 -18.430609 -2.0509522 -1.3280429 -2322.6059 0 851700 -2322.6059 -2322.6059 -1.08129 -4.1675228 -0.6564433 1.5800961 -2322.6059 0 851800 -2322.6059 -2322.6059 -0.38362623 0.084048008 -0.52817944 -0.70674726 -2322.6059 0 851900 -2322.6059 -2322.6059 0.039335474 -0.08602773 0.23695588 -0.032921732 -2322.6059 0 851921 -2322.6059 -2322.6059 -0.027340906 -0.13440118 -0.095905661 0.14828413 -2322.6059 0 Loop time of 0.815929 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 = -2322.58326973 -2322.6058781 -2322.6058781 Force two-norm initial, final = 11.3107 0.000340579 Force max component initial, final = 7.72013 0.000159986 Final line search alpha, max atom move = 1 0.000159986 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55717 | 0.55717 | 0.55717 | 0.0 | 68.29 Neigh | 0.16231 | 0.16231 | 0.16231 | 0.0 | 19.89 Comm | 0.033567 | 0.033567 | 0.033567 | 0.0 | 4.11 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.05 Other | | 0.06238 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 182 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851921 -2322.7972 -2322.7972 -853.06396 5491.7587 -5652.427 -2398.5235 -2322.7972 0 852000 -2322.8011 -2322.8011 148.04388 160.9144 228.66768 54.549564 -2322.8011 0 852100 -2322.8011 -2322.8011 0.099159632 9.8407452 -9.9206256 0.37735935 -2322.8011 0 852200 -2322.8011 -2322.8011 -3.2924818 -1.9951951 -4.3997412 -3.4825092 -2322.8011 0 852300 -2322.8011 -2322.8011 0.71189684 0.70974585 1.7875003 -0.36155561 -2322.8011 0 852400 -2322.8011 -2322.8011 0.083031225 0.48103925 0.42329282 -0.65523839 -2322.8011 0 852500 -2322.8011 -2322.8011 -0.036546558 -0.047207087 -0.10880216 0.046369575 -2322.8011 0 852519 -2322.8011 -2322.8011 -0.0053298414 -0.010714125 0.00072912431 -0.0060045239 -2322.8011 0 Loop time of 0.884994 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.79719832 -2322.8011012 -2322.8011012 Force two-norm initial, final = 8.92254 1.66534e-05 Force max component initial, final = 6.09721 1.15536e-05 Final line search alpha, max atom move = 1 1.15536e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6509 | 0.6509 | 0.6509 | 0.0 | 73.55 Neigh | 0.1249 | 0.1249 | 0.1249 | 0.0 | 14.11 Comm | 0.035362 | 0.035362 | 0.035362 | 0.0 | 4.00 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.05 Other | | 0.07324 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 140 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 : 852519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852519 -2322.403 -2322.403 1837.5167 5908.3109 -5228.5693 4832.8084 -2322.403 0 852600 -2322.4134 -2322.4134 -36.550858 -116.47011 19.290613 -12.473081 -2322.4134 0 852700 -2322.4135 -2322.4135 12.834877 -6.9250562 30.906391 14.523298 -2322.4135 0 852800 -2322.4135 -2322.4135 -2.2000465 -7.5952372 -1.6188546 2.6139522 -2322.4135 0 852900 -2322.4135 -2322.4135 0.71212905 -0.64117313 2.220373 0.55718733 -2322.4135 0 852937 -2322.4135 -2322.4135 -0.39396199 0.53237922 -0.67676262 -1.0375026 -2322.4135 0 Loop time of 0.690606 on 1 procs for 418 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.40296855 -2322.4134597 -2322.4134597 Force two-norm initial, final = 10.111 0.00147911 Force max component initial, final = 6.37291 0.00111905 Final line search alpha, max atom move = 1 0.00111905 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4571 | 0.4571 | 0.4571 | 0.0 | 66.19 Neigh | 0.15319 | 0.15319 | 0.15319 | 0.0 | 22.18 Comm | 0.028776 | 0.028776 | 0.028776 | 0.0 | 4.17 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.05 Other | | 0.0511 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 172 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852937 -2321.3239 -2321.3239 4940.2431 5708.7395 -4358.422 13470.412 -2321.3239 0 853000 -2321.3891 -2321.3891 -71.414101 292.30562 -196.29521 -310.25271 -2321.3891 0 853100 -2321.3915 -2321.3915 170.31131 218.04822 -184.24851 477.13423 -2321.3915 0 853200 -2321.3917 -2321.3917 -8.373622 5.2062705 -37.907677 7.580541 -2321.3917 0 853300 -2321.3917 -2321.3917 -18.484766 -2.3122619 -30.347416 -22.794621 -2321.3917 0 853400 -2321.3917 -2321.3917 -20.570796 -6.0020975 -4.9068004 -50.803489 -2321.3917 0 853500 -2321.3917 -2321.3917 -4.4874012e-05 -1.3580612e-05 -0.0022256987 0.0021046573 -2321.3917 0 853600 -2321.3917 -2321.3917 -1.5415804e-05 1.7884377e-05 6.2291351e-05 -0.00012642314 -2321.3917 0 853700 -2321.3917 -2321.3917 4.6258318e-05 5.9142939e-05 5.2276453e-05 2.7355561e-05 -2321.3917 0 853718 -2321.3917 -2321.3917 -1.0353785e-06 -9.8938668e-07 -9.6063383e-07 -1.1561149e-06 -2321.3917 0 Loop time of 1.25894 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 = -2321.32389404 -2321.39168431 -2321.39168431 Force two-norm initial, final = 17.0752 2.54459e-09 Force max component initial, final = 14.5312 1.24705e-09 Final line search alpha, max atom move = 1 1.24705e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85522 | 0.85522 | 0.85522 | 0.0 | 67.93 Neigh | 0.25773 | 0.25773 | 0.25773 | 0.0 | 20.47 Comm | 0.049299 | 0.049299 | 0.049299 | 0.0 | 3.92 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.05 Other | | 0.09588 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 250 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853718 -2319.6911 -2319.6911 7825.5683 4947.9765 -3136.6215 21665.35 -2319.6911 0 853800 -2319.8501 -2319.8501 -68.527728 -63.09181 -60.296879 -82.194496 -2319.8501 0 853900 -2319.8519 -2319.8519 -139.89398 -413.76089 105.58664 -111.50769 -2319.8519 0 854000 -2319.8521 -2319.8521 -6.1525921 -24.303998 8.8423333 -2.9961111 -2319.8521 0 854100 -2319.8521 -2319.8521 0.42824059 3.661031 0.51423902 -2.8905482 -2319.8521 0 854200 -2319.8521 -2319.8521 0.70154176 -1.7133935 -0.22015976 4.0381785 -2319.8521 0 854300 -2319.8521 -2319.8521 0.14124505 0.39561043 -0.16046492 0.18858963 -2319.8521 0 854400 -2319.8521 -2319.8521 -0.074542928 0.56418114 -0.01620276 -0.77160716 -2319.8521 0 854500 -2319.8521 -2319.8521 -9.8685401e-05 0.006653681 0.00010690977 -0.0070566469 -2319.8521 0 854600 -2319.8521 -2319.8521 -0.00020720257 -5.7199575e-06 -0.00062465981 8.7720468e-06 -2319.8521 0 854700 -2319.8521 -2319.8521 -2.4920548e-06 -1.7807508e-05 -4.1553994e-07 1.0746884e-05 -2319.8521 0 854800 -2319.8521 -2319.8521 3.8667841e-07 3.1085887e-08 1.9073267e-07 9.3821666e-07 -2319.8521 0 854846 -2319.8521 -2319.8521 3.010851e-08 -4.3914942e-07 6.8300752e-07 -1.5353256e-07 -2319.8521 0 Loop time of 1.59622 on 1 procs for 1128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.69110608 -2319.85209731 -2319.85209731 Force two-norm initial, final = 25.2492 9.02308e-10 Force max component initial, final = 23.3779 7.37405e-10 Final line search alpha, max atom move = 1 7.37405e-10 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2291 | 1.2291 | 1.2291 | 0.0 | 77.00 Neigh | 0.16862 | 0.16862 | 0.16862 | 0.0 | 10.56 Comm | 0.060593 | 0.060593 | 0.060593 | 0.0 | 3.80 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.06 Other | | 0.1367 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 190 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854846 -2317.7683 -2317.7683 9658.828 3631.9487 -2072.858 27417.393 -2317.7683 0 854900 -2318.0029 -2318.0029 -240.47633 -635.65263 -170.23006 84.453701 -2318.0029 0 855000 -2318.0096 -2318.0096 -189.89409 23.095085 -381.55275 -211.22461 -2318.0096 0 855100 -2318.01 -2318.01 3.3271399 9.9192046 46.66294 -46.600725 -2318.01 0 855200 -2318.0101 -2318.0101 8.8973263 2.8962678 6.506393 17.289318 -2318.0101 0 855300 -2318.0101 -2318.0101 2.8853612 -0.35594744 5.548389 3.463642 -2318.0101 0 855400 -2318.0101 -2318.0101 -0.43660312 -2.2022336 -1.269805 2.1622293 -2318.0101 0 855500 -2318.0101 -2318.0101 0.13745396 0.21836929 -0.050724055 0.24471664 -2318.0101 0 855600 -2318.0101 -2318.0101 -0.0038980627 0.020011274 -0.0033235033 -0.028381959 -2318.0101 0 855700 -2318.0101 -2318.0101 0.0017706439 0.0034242949 -0.0026125165 0.0045001534 -2318.0101 0 855754 -2318.0101 -2318.0101 -0.00051695365 0.019322409 0.00070187136 -0.021575142 -2318.0101 0 Loop time of 1.43515 on 1 procs for 908 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.76825408 -2318.01007181 -2318.01007181 Force two-norm initial, final = 31.229 3.18111e-05 Force max component initial, final = 29.5976 2.32881e-05 Final line search alpha, max atom move = 1 2.32881e-05 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98569 | 0.98569 | 0.98569 | 0.0 | 68.68 Neigh | 0.27878 | 0.27878 | 0.27878 | 0.0 | 19.43 Comm | 0.058615 | 0.058615 | 0.058615 | 0.0 | 4.08 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.05 Other | | 0.1111 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 314 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855754 -2315.7995 -2315.7995 10249.977 2278.9367 -1254.5708 29725.565 -2315.7995 0 855800 -2316.0606 -2316.0606 552.7998 -67.840316 1497.2106 229.02908 -2316.0606 0 855900 -2316.0763 -2316.0763 -87.565894 -365.61057 -61.075264 163.98815 -2316.0763 0 856000 -2316.0766 -2316.0766 -0.87004099 12.611257 -6.8080035 -8.4133764 -2316.0766 0 856100 -2316.0766 -2316.0766 0.048615317 -0.13548906 0.057095215 0.22423979 -2316.0766 0 Loop time of 0.6527 on 1 procs for 346 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 = -2315.79954923 -2316.07660759 -2316.07660759 Force two-norm initial, final = 33.6181 0.000588145 Force max component initial, final = 32.1072 0.000242184 Final line search alpha, max atom move = 1 0.000242184 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37635 | 0.37635 | 0.37635 | 0.0 | 57.66 Neigh | 0.20396 | 0.20396 | 0.20396 | 0.0 | 31.25 Comm | 0.02922 | 0.02922 | 0.02922 | 0.0 | 4.48 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.05 Other | | 0.04282 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 229 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856100 -2313.9341 -2313.9341 9918.5321 820.90457 -681.29564 29615.987 -2313.9341 0 856200 -2314.2035 -2314.2035 126.24445 14.223083 -157.97612 522.48638 -2314.2035 0 856300 -2314.2049 -2314.2049 -32.190101 -42.8831 -41.283684 -12.403521 -2314.2049 0 856400 -2314.2049 -2314.2049 -34.94838 -2.5715254 -95.574709 -6.6989041 -2314.2049 0 856500 -2314.2049 -2314.2049 9.6196573 -11.31867 15.434154 24.743489 -2314.2049 0 856600 -2314.2049 -2314.2049 0.54126289 1.4715428 0.55742786 -0.40518197 -2314.2049 0 856700 -2314.2049 -2314.2049 -0.67637852 1.5437113 1.476727 -5.0495738 -2314.2049 0 856800 -2314.2049 -2314.2049 -0.058663963 -0.077244805 -0.037369595 -0.061377488 -2314.2049 0 856900 -2314.2049 -2314.2049 0.00050326264 -0.0018121152 0.0025674527 0.0007544504 -2314.2049 0 857000 -2314.2049 -2314.2049 -4.7660433e-05 -9.0563999e-05 -2.3308137e-05 -2.9109162e-05 -2314.2049 0 857038 -2314.2049 -2314.2049 -2.0561324e-07 -3.5258458e-07 -1.4768169e-07 -1.1657347e-07 -2314.2049 0 Loop time of 1.46772 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.93413232 -2314.20492999 -2314.20492999 Force two-norm initial, final = 33.3826 8.42186e-10 Force max component initial, final = 32.0085 3.81354e-10 Final line search alpha, max atom move = 1 3.81354e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.018 | 1.018 | 1.018 | 0.0 | 69.36 Neigh | 0.2725 | 0.2725 | 0.2725 | 0.0 | 18.57 Comm | 0.060235 | 0.060235 | 0.060235 | 0.0 | 4.10 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.06 Other | | 0.116 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 306 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857038 -2312.2455 -2312.2455 9257.8814 46.053703 -296.36402 28023.955 -2312.2455 0 857100 -2312.4749 -2312.4749 -949.69211 508.6167 -931.77444 -2425.9186 -2312.4749 0 857200 -2312.4835 -2312.4835 19.40791 9.1898549 35.202503 13.831371 -2312.4835 0 857300 -2312.4837 -2312.4837 -31.436623 -44.834788 -18.756112 -30.71897 -2312.4837 0 857400 -2312.4837 -2312.4837 -21.05098 -17.441215 -6.3247494 -39.386975 -2312.4837 0 857500 -2312.4837 -2312.4837 13.736469 24.82613 14.115251 2.2680266 -2312.4837 0 857600 -2312.4837 -2312.4837 -0.59444178 -0.93982033 -0.8350561 -0.0084489031 -2312.4837 0 857700 -2312.4837 -2312.4837 -0.49265925 -0.05916212 -0.50570433 -0.91311129 -2312.4837 0 857800 -2312.4837 -2312.4837 0.050706128 -0.11836685 -0.28259269 0.55307793 -2312.4837 0 857900 -2312.4837 -2312.4837 0.30314013 0.29657895 0.20397444 0.408867 -2312.4837 0 857912 -2312.4837 -2312.4837 -0.15419265 -0.15506938 -0.29911727 -0.0083913053 -2312.4837 0 Loop time of 1.31161 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.24546016 -2312.48368333 -2312.48368333 Force two-norm initial, final = 31.5452 0.000440769 Force max component initial, final = 30.3069 0.00032366 Final line search alpha, max atom move = 1 0.00032366 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94821 | 0.94821 | 0.94821 | 0.0 | 72.29 Neigh | 0.20231 | 0.20231 | 0.20231 | 0.0 | 15.42 Comm | 0.052681 | 0.052681 | 0.052681 | 0.0 | 4.02 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.05 Other | | 0.1075 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 227 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857912 -2310.7586 -2310.7586 8312.4414 -481.87235 -85.588699 25504.785 -2310.7586 0 858000 -2310.9531 -2310.9531 -13.157807 -71.978943 7.6627066 24.842816 -2310.9531 0 858100 -2310.9547 -2310.9547 14.421517 18.416571 6.7414653 18.106514 -2310.9547 0 858200 -2310.9547 -2310.9547 10.677611 16.300102 15.512995 0.21973586 -2310.9547 0 858300 -2310.9548 -2310.9548 -11.167801 -12.750173 -23.841422 3.0881901 -2310.9548 0 858400 -2310.9548 -2310.9548 0.64645028 2.7828923 1.8079828 -2.6515242 -2310.9548 0 858500 -2310.9548 -2310.9548 0.079490697 0.086469971 0.062963385 0.089038733 -2310.9548 0 858600 -2310.9548 -2310.9548 0.0026119026 -0.013588007 0.020095939 0.0013277757 -2310.9548 0 858700 -2310.9548 -2310.9548 -7.9757711e-06 1.1954029e-05 -1.0121574e-05 -2.5759768e-05 -2310.9548 0 858749 -2310.9548 -2310.9548 2.3124039e-07 1.9310244e-06 2.2614378e-06 -3.498741e-06 -2310.9548 0 Loop time of 1.26746 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.75858588 -2310.95475537 -2310.95475537 Force two-norm initial, final = 28.6897 8.62907e-09 Force max component initial, final = 27.5992 3.78597e-09 Final line search alpha, max atom move = 1 3.78597e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91633 | 0.91633 | 0.91633 | 0.0 | 72.30 Neigh | 0.19633 | 0.19633 | 0.19633 | 0.0 | 15.49 Comm | 0.050544 | 0.050544 | 0.050544 | 0.0 | 3.99 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.05 Other | | 0.1034 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 221 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858749 -2310.8384 -2310.8384 566.57105 135.00797 -209.14513 1773.8503 -2310.8384 0 858800 -2310.8394 -2310.8394 21.169732 94.335616 -7.8449597 -22.981459 -2310.8394 0 858900 -2310.8394 -2310.8394 17.459082 9.0623303 27.273676 16.04124 -2310.8394 0 859000 -2310.8394 -2310.8394 0.36981786 -1.1220594 0.60154324 1.6299697 -2310.8394 0 859100 -2310.8394 -2310.8394 0.17890157 0.29542163 0.27441366 -0.033130577 -2310.8394 0 859200 -2310.8394 -2310.8394 -0.008929841 0.027095329 -0.0092040289 -0.044680823 -2310.8394 0 859300 -2310.8394 -2310.8394 -0.0005134709 -9.8747684e-05 -0.00090502008 -0.00053664495 -2310.8394 0 859304 -2310.8394 -2310.8394 -0.00046111025 -0.00010584678 -0.00081852119 -0.00045896277 -2310.8394 0 Loop time of 0.800135 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 = -2310.83835672 -2310.83943542 -2310.83943542 Force two-norm initial, final = 2.01244 1.27135e-06 Force max component initial, final = 1.92062 8.86287e-07 Final line search alpha, max atom move = 1 8.86287e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6082 | 0.6082 | 0.6082 | 0.0 | 76.01 Neigh | 0.092183 | 0.092183 | 0.092183 | 0.0 | 11.52 Comm | 0.030797 | 0.030797 | 0.030797 | 0.0 | 3.85 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.06 Other | | 0.06839 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 104 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859304 -2309.3669 -2309.3669 7227.1417 -800.10625 -25.019125 22506.551 -2309.3669 0 859400 -2309.5167 -2309.5167 20.11868 200.82433 -290.3901 149.92181 -2309.5167 0 859500 -2309.5193 -2309.5193 -4.9591683 -32.361314 -30.974986 48.458795 -2309.5193 0 859600 -2309.5193 -2309.5193 -8.6538897 -4.8460138 21.736659 -42.852314 -2309.5193 0 859700 -2309.5193 -2309.5193 1.0269542 0.50161486 1.647309 0.9319386 -2309.5193 0 859800 -2309.5193 -2309.5193 -0.30367098 -0.26051722 -0.43590292 -0.21459279 -2309.5193 0 859900 -2309.5193 -2309.5193 0.0019443772 0.0018221711 0.0040804264 -6.9465881e-05 -2309.5193 0 860000 -2309.5193 -2309.5193 9.5996582e-05 0.00030742992 4.8040158e-05 -6.7480332e-05 -2309.5193 0 860024 -2309.5193 -2309.5193 2.3048064e-07 -7.2934584e-06 -1.6058948e-06 9.5907951e-06 -2309.5193 0 Loop time of 1.12948 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 = -2309.36694593 -2309.51929498 -2309.51929498 Force two-norm initial, final = 25.31 2.76157e-08 Force max component initial, final = 24.3698 1.03847e-08 Final line search alpha, max atom move = 1 1.03847e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78774 | 0.78774 | 0.78774 | 0.0 | 69.74 Neigh | 0.20622 | 0.20622 | 0.20622 | 0.0 | 18.26 Comm | 0.045925 | 0.045925 | 0.045925 | 0.0 | 4.07 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.05 Other | | 0.08884 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59564 ave 59564 max 59564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59564 Ave neighs/atom = 513.483 Neighbor list builds = 232 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860024 -2308.2934 -2308.2934 6051.0085 -1033.1882 38.085852 19148.128 -2308.2934 0 860100 -2308.4033 -2308.4033 -161.7492 -160.10947 -200.11371 -125.02441 -2308.4033 0 860200 -2308.405 -2308.405 8.105416 12.310853 6.7866488 5.2187458 -2308.405 0 860300 -2308.405 -2308.405 -9.1979669 -12.299522 -12.601783 -2.6925949 -2308.405 0 860400 -2308.405 -2308.405 -1.7970313 -0.61881166 -2.745781 -2.0265013 -2308.405 0 860500 -2308.405 -2308.405 -2.0366924 0.99040819 -2.511801 -4.5886845 -2308.405 0 860543 -2308.405 -2308.405 -0.22151356 -0.2178953 -0.012148408 -0.43449698 -2308.405 0 Loop time of 0.910209 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 = -2308.29340509 -2308.40503226 -2308.40503226 Force two-norm initial, final = 21.5456 0.0005833 Force max component initial, final = 20.744 0.00047071 Final line search alpha, max atom move = 1 0.00047071 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56977 | 0.56977 | 0.56977 | 0.0 | 62.60 Neigh | 0.23682 | 0.23682 | 0.23682 | 0.0 | 26.02 Comm | 0.039006 | 0.039006 | 0.039006 | 0.0 | 4.29 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.05 Other | | 0.06405 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 264 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860543 -2307.4098 -2307.4098 4917.2145 -1125.8446 22.905583 15854.582 -2307.4098 0 860600 -2307.4841 -2307.4841 -2215.6472 -2452.2018 -1725.3318 -2469.4079 -2307.4841 0 860700 -2307.4872 -2307.4872 -46.079931 -59.99028 -56.530757 -21.718757 -2307.4872 0 860800 -2307.4872 -2307.4872 2.3538718 8.1861268 0.53656085 -1.6610723 -2307.4872 0 860900 -2307.4872 -2307.4872 2.3357695 3.7233366 -3.3580502 6.6420222 -2307.4872 0 861000 -2307.4872 -2307.4872 0.12352632 0.83326811 -0.14842259 -0.31426654 -2307.4872 0 861100 -2307.4872 -2307.4872 -0.17159558 -0.030573406 -0.53729775 0.053084422 -2307.4872 0 861151 -2307.4872 -2307.4872 -0.0078095563 -0.36314391 -0.0043823469 0.34409759 -2307.4872 0 Loop time of 0.963935 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.40979392 -2307.48724734 -2307.48724734 Force two-norm initial, final = 17.8529 0.000591506 Force max component initial, final = 17.1837 0.000393752 Final line search alpha, max atom move = 1 0.000393752 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66784 | 0.66784 | 0.66784 | 0.0 | 69.28 Neigh | 0.1824 | 0.1824 | 0.1824 | 0.0 | 18.92 Comm | 0.038689 | 0.038689 | 0.038689 | 0.0 | 4.01 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.06 Other | | 0.07435 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 204 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861151 -2306.706 -2306.706 3925.2117 -1014.2882 107.75099 12682.172 -2306.706 0 861200 -2306.7538 -2306.7538 64.287914 -39.176726 157.09684 74.943626 -2306.7538 0 861300 -2306.7559 -2306.7559 50.344363 55.831251 39.824277 55.377561 -2306.7559 0 861400 -2306.7562 -2306.7562 -0.83791453 3.2630454 -2.7628976 -3.0138914 -2306.7562 0 861500 -2306.7562 -2306.7562 3.5873989 -12.096953 10.86528 11.99387 -2306.7562 0 861600 -2306.7562 -2306.7562 -0.37890788 -2.8613332 -0.58487829 2.3094879 -2306.7562 0 861700 -2306.7562 -2306.7562 -0.31862913 -0.11944283 -0.21876712 -0.61767743 -2306.7562 0 861800 -2306.7562 -2306.7562 0.071637631 0.20119497 0.12476201 -0.11104408 -2306.7562 0 861900 -2306.7562 -2306.7562 -0.00054690795 -0.00094528984 0.00086132076 -0.0015567548 -2306.7562 0 862000 -2306.7562 -2306.7562 -0.00083960697 -0.00076707507 -0.0003024876 -0.0014492582 -2306.7562 0 862100 -2306.7562 -2306.7562 -3.3962834e-06 1.3864128e-06 -1.2647968e-05 1.0727054e-06 -2306.7562 0 862122 -2306.7562 -2306.7562 -6.4223777e-07 -2.0557327e-06 6.9509149e-07 -5.6607207e-07 -2306.7562 0 Loop time of 1.41726 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.70603267 -2306.75624503 -2306.75624503 Force two-norm initial, final = 14.2866 2.44647e-09 Force max component initial, final = 13.7506 2.22967e-09 Final line search alpha, max atom move = 1 2.22967e-09 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0647 | 1.0647 | 1.0647 | 0.0 | 75.13 Neigh | 0.17878 | 0.17878 | 0.17878 | 0.0 | 12.61 Comm | 0.054849 | 0.054849 | 0.054849 | 0.0 | 3.87 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.06 Other | | 0.1179 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 200 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862122 -2306.1719 -2306.1719 2991.1639 -755.58956 87.364678 9641.7165 -2306.1719 0 862200 -2306.2008 -2306.2008 265.5182 419.54027 495.2244 -118.21006 -2306.2008 0 862300 -2306.2013 -2306.2013 -2.1944459 -1.9431991 0.0035350039 -4.6436735 -2306.2013 0 862400 -2306.2013 -2306.2013 1.740825 2.6568165 1.7805798 0.7850787 -2306.2013 0 862500 -2306.2013 -2306.2013 0.19049047 0.14611362 0.2640612 0.16129659 -2306.2013 0 862600 -2306.2013 -2306.2013 0.026020296 -0.011435866 0.12531006 -0.035813304 -2306.2013 0 862700 -2306.2013 -2306.2013 0.015618027 -0.0090079392 0.078541513 -0.022679494 -2306.2013 0 862800 -2306.2013 -2306.2013 0.019613606 -0.025121612 -0.0091457632 0.093108193 -2306.2013 0 862871 -2306.2013 -2306.2013 -0.0021892601 -0.00040250828 -0.0039392987 -0.0022259733 -2306.2013 0 Loop time of 1.10118 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 = -2306.17194841 -2306.2013327 -2306.2013327 Force two-norm initial, final = 10.8571 7.75881e-06 Force max component initial, final = 10.4572 4.27342e-06 Final line search alpha, max atom move = 1 4.27342e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81998 | 0.81998 | 0.81998 | 0.0 | 74.46 Neigh | 0.14746 | 0.14746 | 0.14746 | 0.0 | 13.39 Comm | 0.04229 | 0.04229 | 0.04229 | 0.0 | 3.84 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.06 Other | | 0.09066 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59548 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59548 Ave neighs/atom = 513.345 Neighbor list builds = 164 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 : 862871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862871 -2305.7998 -2305.7998 1987.6068 -654.35146 6.4980548 6610.6737 -2305.7998 0 862900 -2305.8129 -2305.8129 560.07207 -77.83065 1290.2246 467.82232 -2305.8129 0 863000 -2305.8141 -2305.8141 -15.778751 7.0813936 -28.67489 -25.742755 -2305.8141 0 863100 -2305.8141 -2305.8141 -1.0038647 -0.5146592 -0.31292944 -2.1840056 -2305.8141 0 863200 -2305.8141 -2305.8141 6.1793332 0.43909396 10.488069 7.6108368 -2305.8141 0 863300 -2305.8141 -2305.8141 -0.25127141 -0.036390453 -0.62185546 -0.095568328 -2305.8141 0 863400 -2305.8141 -2305.8141 -0.26406441 -0.31088426 0.079480225 -0.56078921 -2305.8141 0 Loop time of 0.812318 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.79984113 -2305.81407765 -2305.81407765 Force two-norm initial, final = 7.46037 0.000972571 Force max component initial, final = 7.17155 0.00060837 Final line search alpha, max atom move = 1 0.00060837 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58138 | 0.58138 | 0.58138 | 0.0 | 71.57 Neigh | 0.13251 | 0.13251 | 0.13251 | 0.0 | 16.31 Comm | 0.032368 | 0.032368 | 0.032368 | 0.0 | 3.98 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.06 Other | | 0.06551 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 147 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 : 863400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863400 -2305.5853 -2305.5853 1129.4774 -350.88494 -22.892073 3762.2092 -2305.5853 0 863500 -2305.59 -2305.59 87.195306 135.82211 -190.13644 315.90025 -2305.59 0 863600 -2305.5901 -2305.5901 5.4957498 -0.00059478741 17.431189 -0.94334467 -2305.5901 0 863700 -2305.5901 -2305.5901 0.25537409 0.82143852 -0.45925011 0.40393386 -2305.5901 0 863800 -2305.5901 -2305.5901 -0.047091832 -0.045062288 -0.011114714 -0.085098495 -2305.5901 0 863887 -2305.5901 -2305.5901 -0.054776503 -0.047531829 -0.053252536 -0.063545145 -2305.5901 0 Loop time of 0.749195 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.58528981 -2305.59006552 -2305.59006552 Force two-norm initial, final = 4.24696 0.000104251 Force max component initial, final = 4.08209 6.89482e-05 Final line search alpha, max atom move = 1 6.89482e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53514 | 0.53514 | 0.53514 | 0.0 | 71.43 Neigh | 0.12358 | 0.12358 | 0.12358 | 0.0 | 16.50 Comm | 0.029844 | 0.029844 | 0.029844 | 0.0 | 3.98 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.06 Other | | 0.06009 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 138 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 : 863887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863887 -2305.5241 -2305.5241 377.66 17.995101 -32.439468 1147.4244 -2305.5241 0 863900 -2305.5245 -2305.5245 -32.229699 -45.135258 -44.105482 -7.4483576 -2305.5245 0 864000 -2305.5246 -2305.5246 -11.325899 -22.855373 -4.6642315 -6.4580934 -2305.5246 0 864100 -2305.5246 -2305.5246 -0.72520314 -3.2132646 2.1890099 -1.1513547 -2305.5246 0 864200 -2305.5246 -2305.5246 -0.056534983 -0.51452591 1.0953892 -0.75046826 -2305.5246 0 864300 -2305.5246 -2305.5246 0.15419606 0.1552704 0.18520566 0.12211212 -2305.5246 0 864400 -2305.5246 -2305.5246 0.019481876 0.014241842 0.035980138 0.0082236467 -2305.5246 0 864500 -2305.5246 -2305.5246 0.051342446 0.095430255 0.030147284 0.028449797 -2305.5246 0 864600 -2305.5246 -2305.5246 -0.0027243738 -0.0059089493 -0.0037107286 0.0014465564 -2305.5246 0 864700 -2305.5246 -2305.5246 0.00010199208 0.00047687944 0.0002406194 -0.00041152261 -2305.5246 0 864778 -2305.5246 -2305.5246 -3.7198981e-06 -6.1584155e-06 -7.0983935e-06 2.0971147e-06 -2305.5246 0 Loop time of 1.25525 on 1 procs for 891 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.52412802 -2305.52455716 -2305.52455716 Force two-norm initial, final = 1.28734 1.12676e-08 Force max component initial, final = 1.2451 7.70292e-09 Final line search alpha, max atom move = 1 7.70292e-09 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99949 | 0.99949 | 0.99949 | 0.0 | 79.63 Neigh | 0.099142 | 0.099142 | 0.099142 | 0.0 | 7.90 Comm | 0.04595 | 0.04595 | 0.04595 | 0.0 | 3.66 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.06 Other | | 0.1097 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864778 -2305.6149 -2305.6149 -469.11282 132.0289 -7.3721447 -1531.9952 -2305.6149 0 864800 -2305.6156 -2305.6156 372.61594 518.40161 329.94342 269.50278 -2305.6156 0 864900 -2305.6157 -2305.6157 8.651967 5.5427485 -3.788071 24.201224 -2305.6157 0 865000 -2305.6157 -2305.6157 -0.81000504 -1.1183513 -0.11425826 -1.1974055 -2305.6157 0 865100 -2305.6157 -2305.6157 -0.0033702173 0.091113278 0.43517378 -0.53639771 -2305.6157 0 865200 -2305.6157 -2305.6157 -0.021643758 0.033237295 -0.02908993 -0.069078638 -2305.6157 0 865290 -2305.6157 -2305.6157 -0.019272365 0.0060100295 -0.024544454 -0.039282669 -2305.6157 0 Loop time of 0.754985 on 1 procs for 512 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.61489615 -2305.61569005 -2305.61569005 Force two-norm initial, final = 1.72561 5.09686e-05 Force max component initial, final = 1.66247 4.26281e-05 Final line search alpha, max atom move = 1 4.26281e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57304 | 0.57304 | 0.57304 | 0.0 | 75.90 Neigh | 0.090062 | 0.090062 | 0.090062 | 0.0 | 11.93 Comm | 0.028608 | 0.028608 | 0.028608 | 0.0 | 3.79 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.05 Other | | 0.06276 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59449 ave 59449 max 59449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59449 Ave neighs/atom = 512.491 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 : 865290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865290 -2305.8588 -2305.8588 -1264.5849 354.88878 -74.999203 -4073.6444 -2305.8588 0 865300 -2305.8632 -2305.8632 -1407.9009 -3246.3107 -975.44672 -1.9451323 -2305.8632 0 865400 -2305.8646 -2305.8646 7.8368163 19.053706 10.776742 -6.3199988 -2305.8646 0 865500 -2305.8646 -2305.8646 -2.1730196 -0.13355138 -3.2201859 -3.1653217 -2305.8646 0 865600 -2305.8646 -2305.8646 -3.511756 -2.28172 -4.9138128 -3.3397352 -2305.8646 0 865700 -2305.8646 -2305.8646 -0.19333619 0.076562902 -0.012414468 -0.64415701 -2305.8646 0 865800 -2305.8646 -2305.8646 -0.0010017779 0.0076561887 -0.012781036 0.002119514 -2305.8646 0 865811 -2305.8646 -2305.8646 0.0045525593 0.0050358269 0.0040443853 0.0045774656 -2305.8646 0 Loop time of 0.816681 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.85881357 -2305.8646415 -2305.8646415 Force two-norm initial, final = 4.59338 9.6221e-06 Force max component initial, final = 4.42039 5.46382e-06 Final line search alpha, max atom move = 1 5.46382e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58332 | 0.58332 | 0.58332 | 0.0 | 71.43 Neigh | 0.13701 | 0.13701 | 0.13701 | 0.0 | 16.78 Comm | 0.031996 | 0.031996 | 0.031996 | 0.0 | 3.92 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.06 Other | | 0.06379 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59449 ave 59449 max 59449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59449 Ave neighs/atom = 512.491 Neighbor list builds = 152 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865811 -2306.2618 -2306.2618 -2003.7156 568.32835 12.014616 -6591.4898 -2306.2618 0 865900 -2306.2772 -2306.2772 -52.175587 137.88042 -105.20162 -189.20556 -2306.2772 0 866000 -2306.2773 -2306.2773 159.38632 146.29832 187.17392 144.68671 -2306.2773 0 866100 -2306.2773 -2306.2773 -0.95005657 -2.8478206 -2.2546807 2.2523315 -2306.2773 0 866200 -2306.2773 -2306.2773 1.4158888 -0.25006617 3.3929203 1.1048123 -2306.2773 0 866300 -2306.2773 -2306.2773 0.43162339 0.0045014846 0.6745837 0.61578498 -2306.2773 0 866400 -2306.2773 -2306.2773 0.82210099 0.54541577 1.5087367 0.41215044 -2306.2773 0 866500 -2306.2773 -2306.2773 0.25929838 0.21124664 0.39026998 0.17637851 -2306.2773 0 866600 -2306.2773 -2306.2773 0.066121419 0.052654651 0.073071509 0.072638097 -2306.2773 0 866700 -2306.2773 -2306.2773 0.025203137 0.027685815 0.062566175 -0.014642578 -2306.2773 0 866800 -2306.2773 -2306.2773 0.00345426 0.020203662 0.021142709 -0.030983592 -2306.2773 0 866833 -2306.2773 -2306.2773 -0.068277979 -0.053834078 -0.090074676 -0.060925183 -2306.2773 0 Loop time of 1.51417 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.2618033 -2306.2773051 -2306.2773051 Force two-norm initial, final = 7.4302 0.000133743 Force max component initial, final = 7.15176 9.77151e-05 Final line search alpha, max atom move = 1 9.77151e-05 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1441 | 1.1441 | 1.1441 | 0.0 | 75.56 Neigh | 0.18729 | 0.18729 | 0.18729 | 0.0 | 12.37 Comm | 0.056944 | 0.056944 | 0.056944 | 0.0 | 3.76 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.06 Other | | 0.1248 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59449 ave 59449 max 59449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59449 Ave neighs/atom = 512.491 Neighbor list builds = 206 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866833 -2306.829 -2306.829 -2895.8495 674.90173 -155.15844 -9207.2918 -2306.829 0 866900 -2306.8578 -2306.8578 -184.098 30.028501 -338.03964 -244.28288 -2306.8578 0 867000 -2306.8593 -2306.8593 9.4556315 7.2499856 5.4320898 15.684819 -2306.8593 0 867100 -2306.8593 -2306.8593 -12.881243 -12.351969 -17.042188 -9.2495719 -2306.8593 0 867200 -2306.8593 -2306.8593 0.81331759 4.1034001 -0.78106167 -0.88238566 -2306.8593 0 867300 -2306.8593 -2306.8593 -1.1508299 -0.12684897 -4.4491016 1.123461 -2306.8593 0 867371 -2306.8593 -2306.8593 0.067243893 0.32191049 -0.09104487 -0.029133936 -2306.8593 0 Loop time of 0.910418 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 = -2306.82899798 -2306.85934394 -2306.85934394 Force two-norm initial, final = 10.3628 0.00038007 Force max component initial, final = 9.98811 0.000349114 Final line search alpha, max atom move = 1 0.000349114 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60201 | 0.60201 | 0.60201 | 0.0 | 66.12 Neigh | 0.20402 | 0.20402 | 0.20402 | 0.0 | 22.41 Comm | 0.03722 | 0.03722 | 0.03722 | 0.0 | 4.09 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.05 Other | | 0.06659 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59409 ave 59409 max 59409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59409 Ave neighs/atom = 512.147 Neighbor list builds = 225 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867371 -2307.5687 -2307.5687 -3619.6106 862.02295 -80.546535 -11640.308 -2307.5687 0 867400 -2307.6131 -2307.6131 478.82152 1838.7156 77.04768 -479.29872 -2307.6131 0 867500 -2307.6182 -2307.6182 -400.16302 117.69899 -1019.4485 -298.73949 -2307.6182 0 867600 -2307.6185 -2307.6185 -2.9161878 -4.4709268 -2.8200075 -1.4576291 -2307.6185 0 867700 -2307.6185 -2307.6185 3.4016028 1.7807374 1.7061417 6.7179293 -2307.6185 0 867800 -2307.6185 -2307.6185 0.014895173 -0.10323828 0.40850999 -0.26058618 -2307.6185 0 867900 -2307.6185 -2307.6185 -0.14166886 -0.069107526 -0.17680228 -0.17909678 -2307.6185 0 868000 -2307.6185 -2307.6185 0.25008822 0.16542861 0.33750456 0.24733149 -2307.6185 0 868100 -2307.6185 -2307.6185 0.0011512966 -0.0068515988 0.094794285 -0.084488796 -2307.6185 0 868200 -2307.6185 -2307.6185 -7.8939188e-05 -0.00099755289 0.00044562639 0.00031510894 -2307.6185 0 868277 -2307.6185 -2307.6185 -7.1668172e-08 -6.5610125e-05 3.0025923e-05 3.5369197e-05 -2307.6185 0 Loop time of 1.38022 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.56872955 -2307.61848693 -2307.61848693 Force two-norm initial, final = 13.1055 8.76544e-08 Force max component initial, final = 12.6242 7.11309e-08 Final line search alpha, max atom move = 1 7.11309e-08 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0143 | 1.0143 | 1.0143 | 0.0 | 73.49 Neigh | 0.20208 | 0.20208 | 0.20208 | 0.0 | 14.64 Comm | 0.052848 | 0.052848 | 0.052848 | 0.0 | 3.83 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.06 Other | | 0.11 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59417 ave 59417 max 59417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59417 Ave neighs/atom = 512.216 Neighbor list builds = 222 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868277 -2308.4911 -2308.4911 -4420.8745 870.23141 -28.624008 -14104.231 -2308.4911 0 868300 -2308.556 -2308.556 232.41383 251.98366 204.11572 241.1421 -2308.556 0 868400 -2308.5648 -2308.5648 49.864342 -177.21854 -44.012254 370.82382 -2308.5648 0 868500 -2308.5656 -2308.5656 -20.801445 -1.7773181 -23.800048 -36.826969 -2308.5656 0 868600 -2308.5657 -2308.5657 -1.4334683 -1.1632661 -0.55023862 -2.5869003 -2308.5657 0 868700 -2308.5657 -2308.5657 -0.14343628 -0.12177033 -0.12605687 -0.18248164 -2308.5657 0 868800 -2308.5657 -2308.5657 -0.030842385 -0.01537507 -0.021833675 -0.05531841 -2308.5657 0 868900 -2308.5657 -2308.5657 -0.013138449 -0.014378531 -0.021534433 -0.0035023826 -2308.5657 0 869000 -2308.5657 -2308.5657 -0.007366701 -0.0069093445 0.0060554683 -0.021246227 -2308.5657 0 869100 -2308.5657 -2308.5657 -3.8109024e-06 1.1239889e-06 5.907696e-06 -1.8464392e-05 -2308.5657 0 869200 -2308.5657 -2308.5657 -9.0146182e-08 1.5742417e-08 -2.3935563e-07 -4.6825331e-08 -2308.5657 0 869276 -2308.5657 -2308.5657 2.740544e-08 2.1472976e-08 3.4562988e-08 2.6180357e-08 -2308.5657 0 Loop time of 1.48987 on 1 procs for 999 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.49111442 -2308.5656581 -2308.5656581 Force two-norm initial, final = 15.8685 6.09093e-11 Force max component initial, final = 15.2915 3.74593e-11 Final line search alpha, max atom move = 1 3.74593e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1179 | 1.1179 | 1.1179 | 0.0 | 75.03 Neigh | 0.19289 | 0.19289 | 0.19289 | 0.0 | 12.95 Comm | 0.056324 | 0.056324 | 0.056324 | 0.0 | 3.78 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.06 Other | | 0.1218 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59417 ave 59417 max 59417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59417 Ave neighs/atom = 512.216 Neighbor list builds = 212 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869276 -2309.6068 -2309.6068 -5209.5374 856.84989 -10.473656 -16474.989 -2309.6068 0 869300 -2309.6978 -2309.6978 -1151.9152 -1055.4401 -1682.3432 -717.96226 -2309.6978 0 869400 -2309.7106 -2309.7106 -637.14188 -544.28559 -769.52536 -597.61468 -2309.7106 0 869500 -2309.711 -2309.711 -38.982388 -52.161325 -30.368045 -34.417793 -2309.711 0 869600 -2309.711 -2309.711 -0.20315626 0.48200526 0.26526604 -1.3567401 -2309.711 0 869700 -2309.711 -2309.711 0.65376942 0.3636354 0.2566449 1.341028 -2309.711 0 869800 -2309.711 -2309.711 0.51673143 -0.1385672 0.75136094 0.93740057 -2309.711 0 869900 -2309.711 -2309.711 1.2834682 0.40720996 2.4784968 0.9646979 -2309.711 0 870000 -2309.711 -2309.711 0.022148904 -0.044162898 0.11990433 -0.0092947254 -2309.711 0 870057 -2309.711 -2309.711 0.27304467 0.34001067 0.46080944 0.0183139 -2309.711 0 Loop time of 1.22545 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.60682001 -2309.7110425 -2309.7110425 Force two-norm initial, final = 18.5327 0.000623825 Force max component initial, final = 17.8548 0.0004992 Final line search alpha, max atom move = 1 0.0004992 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87503 | 0.87503 | 0.87503 | 0.0 | 71.40 Neigh | 0.20496 | 0.20496 | 0.20496 | 0.0 | 16.73 Comm | 0.048329 | 0.048329 | 0.048329 | 0.0 | 3.94 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.06 Other | | 0.09629 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59502 ave 59502 max 59502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59502 Ave neighs/atom = 512.948 Neighbor list builds = 226 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870057 -2310.9243 -2310.9243 -6042.0625 641.95566 12.938063 -18781.081 -2310.9243 0 870100 -2311.053 -2311.053 -120.55678 -1213.6684 570.79799 281.20005 -2311.053 0 870200 -2311.0628 -2311.0628 -6.8573296 17.516689 -10.307142 -27.781536 -2311.0628 0 870300 -2311.0628 -2311.0628 -4.225189 13.664354 -26.798892 0.45897105 -2311.0628 0 870400 -2311.0628 -2311.0628 -7.0799809 -16.854795 -10.256998 5.8718509 -2311.0628 0 870500 -2311.0628 -2311.0628 -0.83529285 -0.78220795 -1.6145988 -0.10907182 -2311.0628 0 870600 -2311.0628 -2311.0628 -1.4090352 -1.4008212 -2.6833434 -0.14294095 -2311.0628 0 870700 -2311.0628 -2311.0628 -0.16477816 -0.66962678 -0.018490438 0.19378275 -2311.0628 0 870800 -2311.0628 -2311.0628 -0.90928467 -0.84456315 -0.35572869 -1.5275622 -2311.0628 0 870900 -2311.0628 -2311.0628 -0.022302229 -0.10931683 0.073790231 -0.03138009 -2311.0628 0 871000 -2311.0628 -2311.0628 -0.0002713549 -0.00031301079 9.6702451e-05 -0.00059775636 -2311.0628 0 871100 -2311.0628 -2311.0628 -1.9061649e-05 -5.8396187e-06 -2.4859419e-05 -2.6485911e-05 -2311.0628 0 871184 -2311.0628 -2311.0628 -8.888873e-08 -2.875706e-08 -1.5052616e-07 -8.738297e-08 -2311.0628 0 Loop time of 1.71182 on 1 procs for 1127 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.92429868 -2311.06284391 -2311.06284391 Force two-norm initial, final = 21.1174 2.45814e-10 Force max component initial, final = 20.3447 1.62983e-10 Final line search alpha, max atom move = 1 1.62983e-10 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2662 | 1.2662 | 1.2662 | 0.0 | 73.97 Neigh | 0.23975 | 0.23975 | 0.23975 | 0.0 | 14.01 Comm | 0.066104 | 0.066104 | 0.066104 | 0.0 | 3.86 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.06 Other | | 0.1386 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 266 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871184 -2312.4471 -2312.4471 -6875.7305 296.62864 115.71044 -21039.531 -2312.4471 0 871200 -2312.5933 -2312.5933 -3729.5938 -7194.9074 -2072.726 -1921.148 -2312.5933 0 871300 -2312.6214 -2312.6214 -385.88432 -762.61292 -229.94383 -165.09619 -2312.6214 0 871400 -2312.6231 -2312.6231 -62.732805 -173.38376 22.47913 -37.293784 -2312.6231 0 871500 -2312.6231 -2312.6231 0.97211246 -1.9314878 -2.8864249 7.73425 -2312.6231 0 871600 -2312.6232 -2312.6232 -0.86378371 -0.85162441 1.0282447 -2.7679714 -2312.6232 0 871700 -2312.6232 -2312.6232 -0.5576405 -0.96209531 -0.19882937 -0.51199681 -2312.6232 0 871800 -2312.6232 -2312.6232 1.889688 2.9982572 2.1934122 0.47739465 -2312.6232 0 871900 -2312.6232 -2312.6232 0.013604112 0.016973939 0.014921696 0.0089166999 -2312.6232 0 871907 -2312.6232 -2312.6232 -0.013099665 -0.013801252 -0.016358634 -0.0091391082 -2312.6232 0 Loop time of 1.23732 on 1 procs for 723 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.44711485 -2312.62315599 -2312.62315599 Force two-norm initial, final = 23.643 3.56963e-05 Force max component initial, final = 22.7793 1.77021e-05 Final line search alpha, max atom move = 1 1.77021e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81192 | 0.81192 | 0.81192 | 0.0 | 65.62 Neigh | 0.28371 | 0.28371 | 0.28371 | 0.0 | 22.93 Comm | 0.051372 | 0.051372 | 0.051372 | 0.0 | 4.15 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.05 Other | | 0.08953 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 314 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871907 -2314.1665 -2314.1665 -7484.4092 -172.57877 297.19974 -22577.849 -2314.1665 0 872000 -2314.374 -2314.374 211.83082 311.20352 -111.73198 436.02093 -2314.374 0 872100 -2314.3767 -2314.3767 40.909716 29.938425 -3.8225514 96.613276 -2314.3767 0 872200 -2314.3767 -2314.3767 17.052765 34.975683 -1.7870861 17.969698 -2314.3767 0 872300 -2314.3767 -2314.3767 7.0094007 -5.5984421 10.312905 16.313739 -2314.3767 0 872400 -2314.3767 -2314.3767 0.90876902 4.7833465 -2.9664432 0.90940382 -2314.3767 0 872475 -2314.3767 -2314.3767 -0.11183583 0.0018831437 0.00029852803 -0.33768915 -2314.3767 0 Loop time of 1.01123 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 = -2314.16649189 -2314.37673778 -2314.37673778 Force two-norm initial, final = 25.3994 0.000505777 Force max component initial, final = 24.4306 0.000365416 Final line search alpha, max atom move = 1 0.000365416 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63863 | 0.63863 | 0.63863 | 0.0 | 63.15 Neigh | 0.25956 | 0.25956 | 0.25956 | 0.0 | 25.67 Comm | 0.042539 | 0.042539 | 0.042539 | 0.0 | 4.21 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.05 Other | | 0.06991 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 287 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872475 -2316.0435 -2316.0435 -8005.1739 -946.92137 571.32573 -23639.926 -2316.0435 0 872500 -2316.2526 -2316.2526 -1178.7967 -594.43196 -3942.3457 1000.3874 -2316.2526 0 872600 -2316.278 -2316.278 605.83132 218.0533 353.80932 1245.6313 -2316.278 0 872700 -2316.2794 -2316.2794 53.311467 205.34359 69.987754 -115.39694 -2316.2794 0 872800 -2316.2795 -2316.2795 -3.9919822 49.514445 -57.05611 -4.4342817 -2316.2795 0 872900 -2316.2795 -2316.2795 -3.5200165 -3.6736256 -0.31510404 -6.5713199 -2316.2795 0 873000 -2316.2795 -2316.2795 -5.4133356 10.297082 -17.484297 -9.0527914 -2316.2795 0 873100 -2316.2795 -2316.2795 -0.012894876 0.11868718 -0.29183835 0.13446654 -2316.2795 0 873156 -2316.2795 -2316.2795 0.017743142 0.030595103 0.062248731 -0.039614408 -2316.2795 0 Loop time of 1.14665 on 1 procs for 681 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.0435229 -2316.27950072 -2316.27950072 Force two-norm initial, final = 26.6341 9.29372e-05 Force max component initial, final = 25.564 6.72758e-05 Final line search alpha, max atom move = 1 6.72758e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76465 | 0.76465 | 0.76465 | 0.0 | 66.69 Neigh | 0.25132 | 0.25132 | 0.25132 | 0.0 | 21.92 Comm | 0.046721 | 0.046721 | 0.046721 | 0.0 | 4.07 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.05 Other | | 0.08325 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 279 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873156 -2317.9997 -2317.9997 -8218.5459 -1875.1885 960.66273 -23741.112 -2317.9997 0 873200 -2318.2291 -2318.2291 293.4594 392.4874 -410.2377 898.12849 -2318.2291 0 873300 -2318.2401 -2318.2401 42.917767 -229.87241 163.80019 194.82553 -2318.2401 0 873400 -2318.2407 -2318.2407 109.54045 71.650536 98.679025 158.29179 -2318.2407 0 873500 -2318.2407 -2318.2407 -7.4357343 -4.8525506 -2.7075936 -14.747059 -2318.2407 0 873600 -2318.2407 -2318.2407 -0.14683383 3.0457973 -1.3568586 -2.1294402 -2318.2407 0 873700 -2318.2407 -2318.2407 0.1479139 0.33288469 -0.27202872 0.38288572 -2318.2407 0 873800 -2318.2407 -2318.2407 -0.0033786811 -0.015301236 -0.015996652 0.021161846 -2318.2407 0 873830 -2318.2407 -2318.2407 0.00012526249 0.0090037798 0.0022954747 -0.010923467 -2318.2407 0 Loop time of 1.13027 on 1 procs for 674 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.99973209 -2318.24071427 -2318.24071427 Force two-norm initial, final = 26.8263 1.55885e-05 Force max component initial, final = 25.6571 1.18062e-05 Final line search alpha, max atom move = 1 1.18062e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75966 | 0.75966 | 0.75966 | 0.0 | 67.21 Neigh | 0.24189 | 0.24189 | 0.24189 | 0.0 | 21.40 Comm | 0.045684 | 0.045684 | 0.045684 | 0.0 | 4.04 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.05 Other | | 0.08229 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 268 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873830 -2319.8928 -2319.8928 -7697.0853 -3027.9575 1845.1374 -21908.436 -2319.8928 0 873900 -2320.0962 -2320.0962 1181.1896 -1015.5915 2038.2684 2520.892 -2320.0962 0 874000 -2320.1039 -2320.1039 -22.984562 -110.69323 -29.609309 71.348854 -2320.1039 0 874100 -2320.1041 -2320.1041 6.5487957 7.6513089 5.4643121 6.5307661 -2320.1041 0 874200 -2320.1041 -2320.1041 4.0290405 3.3718442 3.3061328 5.4091445 -2320.1041 0 874300 -2320.1042 -2320.1042 4.2452166 1.1430734 8.9642181 2.6283583 -2320.1042 0 874400 -2320.1042 -2320.1042 0.0037150221 2.4744817 -1.6361482 -0.82718841 -2320.1042 0 874500 -2320.1042 -2320.1042 -0.032011068 -0.23078503 0.028025598 0.10672623 -2320.1042 0 874600 -2320.1042 -2320.1042 0.34631612 -0.17824578 0.44786798 0.76932616 -2320.1042 0 874671 -2320.1042 -2320.1042 -0.015030015 -0.015716438 0.0044644304 -0.033838038 -2320.1042 0 Loop time of 1.37881 on 1 procs for 841 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.89283456 -2320.1041507 -2320.1041507 Force two-norm initial, final = 24.9951 4.53048e-05 Force max component initial, final = 23.6618 3.65505e-05 Final line search alpha, max atom move = 1 3.65505e-05 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94995 | 0.94995 | 0.94995 | 0.0 | 68.90 Neigh | 0.26988 | 0.26988 | 0.26988 | 0.0 | 19.57 Comm | 0.055128 | 0.055128 | 0.055128 | 0.0 | 4.00 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.05 Other | | 0.103 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 298 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874671 -2321.5136 -2321.5136 -6636.1379 -4333.4072 2776.4315 -18351.438 -2321.5136 0 874700 -2321.6473 -2321.6473 -347.54125 -196.5996 -422.40026 -423.62389 -2321.6473 0 874800 -2321.6582 -2321.6582 -172.9832 247.46798 -364.40001 -402.01758 -2321.6582 0 874900 -2321.6586 -2321.6586 -41.447421 -54.07148 -89.366896 19.096114 -2321.6586 0 875000 -2321.6586 -2321.6586 10.757761 10.061043 9.1195099 13.092731 -2321.6586 0 875100 -2321.6586 -2321.6586 0.98736419 1.4571327 0.58841561 0.91654424 -2321.6586 0 875200 -2321.6586 -2321.6586 -0.30486232 -0.49291116 -0.3842628 -0.03741301 -2321.6586 0 875300 -2321.6586 -2321.6586 -0.015197634 -0.002610818 -0.0049197927 -0.038062292 -2321.6586 0 875400 -2321.6586 -2321.6586 -4.4946315e-05 0.00014855727 5.4921115e-05 -0.00033831733 -2321.6586 0 875482 -2321.6586 -2321.6586 -1.1051932e-06 -5.9823634e-07 -1.8145114e-06 -9.0283184e-07 -2321.6586 0 Loop time of 1.3097 on 1 procs for 811 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.51361969 -2321.65859255 -2321.65859255 Force two-norm initial, final = 21.4197 6.40656e-09 Force max component initial, final = 19.809 1.95751e-09 Final line search alpha, max atom move = 1 1.95751e-09 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91563 | 0.91563 | 0.91563 | 0.0 | 69.91 Neigh | 0.24241 | 0.24241 | 0.24241 | 0.0 | 18.51 Comm | 0.051647 | 0.051647 | 0.051647 | 0.0 | 3.94 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.05 Other | | 0.09919 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 269 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875482 -2322.6271 -2322.6271 -4670.9884 -5718.9331 4053.9855 -12348.017 -2322.6271 0 875500 -2322.6819 -2322.6819 -1766.1331 1174.6918 -867.31659 -5605.7746 -2322.6819 0 875600 -2322.6913 -2322.6913 36.585957 38.067709 44.14321 27.546951 -2322.6913 0 875700 -2322.6919 -2322.6919 -25.898091 6.9578459 -135.92125 51.26913 -2322.6919 0 875800 -2322.6919 -2322.6919 -62.54289 -70.245075 -69.393061 -47.990535 -2322.6919 0 875900 -2322.6919 -2322.6919 0.61898021 1.6542003 -1.4234628 1.6262031 -2322.6919 0 876000 -2322.6919 -2322.6919 0.3371339 2.1254435 2.3697026 -3.4837444 -2322.6919 0 876100 -2322.6919 -2322.6919 0.00094491675 0.00026824687 0.00086519498 0.0017013084 -2322.6919 0 876200 -2322.6919 -2322.6919 -3.1668558e-05 -2.5899934e-05 -2.610019e-05 -4.300555e-05 -2322.6919 0 876300 -2322.6919 -2322.6919 -1.2603479e-07 -4.1648863e-07 1.2893198e-06 -1.2509356e-06 -2322.6919 0 876374 -2322.6919 -2322.6919 5.6205782e-08 4.1855847e-08 5.468648e-08 7.2075019e-08 -2322.6919 0 Loop time of 1.37185 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.62705232 -2322.69190633 -2322.69190633 Force two-norm initial, final = 15.8444 1.17221e-10 Force max component initial, final = 13.3228 7.77714e-11 Final line search alpha, max atom move = 1 7.77714e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 73.72 Neigh | 0.19597 | 0.19597 | 0.19597 | 0.0 | 14.28 Comm | 0.052977 | 0.052977 | 0.052977 | 0.0 | 3.86 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.06 Other | | 0.1107 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 216 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876374 -2323.0797 -2323.0797 -1767.3424 -5901.4932 5325.8615 -4726.3956 -2323.0797 0 876400 -2323.0895 -2323.0895 -514.82138 -527.31714 -370.29049 -646.85652 -2323.0895 0 876500 -2323.0905 -2323.0905 -33.711249 -26.809523 -14.531737 -59.792487 -2323.0905 0 876600 -2323.0905 -2323.0905 -4.7393326 1.1049875 -10.561845 -4.7611405 -2323.0905 0 876700 -2323.0905 -2323.0905 -3.7245569 -15.656459 0.84082298 3.6419655 -2323.0905 0 876800 -2323.0905 -2323.0905 -1.4775984 -2.3556515 -2.1798414 0.10269775 -2323.0905 0 876900 -2323.0905 -2323.0905 -0.3021568 -0.35751136 -0.7098717 0.16091267 -2323.0905 0 877000 -2323.0905 -2323.0905 0.032398834 -0.79154195 1.0052009 -0.11646241 -2323.0905 0 877100 -2323.0905 -2323.0905 -0.18449802 0.014933535 -0.61565293 0.047225341 -2323.0905 0 877200 -2323.0905 -2323.0905 -0.0076243659 -0.017121917 -0.0057676455 1.6464428e-05 -2323.0905 0 877300 -2323.0905 -2323.0905 -0.00019167018 -0.00024910589 -0.00014998488 -0.00017591977 -2323.0905 0 877331 -2323.0905 -2323.0905 1.807965e-05 -1.075006e-05 1.4897047e-05 5.0091964e-05 -2323.0905 0 Loop time of 1.43722 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.07967648 -2323.0904992 -2323.0904992 Force two-norm initial, final = 10.1014 9.93535e-08 Force max component initial, final = 6.36554 5.40328e-08 Final line search alpha, max atom move = 1 5.40328e-08 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0921 | 1.0921 | 1.0921 | 0.0 | 75.99 Neigh | 0.171 | 0.171 | 0.171 | 0.0 | 11.90 Comm | 0.053984 | 0.053984 | 0.053984 | 0.0 | 3.76 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.05 Other | | 0.1191 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 190 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877331 -2322.9045 -2322.9045 840.17355 -5869.7393 6113.3044 2276.9555 -2322.9045 0 877400 -2322.9082 -2322.9082 97.093246 34.708377 434.14172 -177.57036 -2322.9082 0 877500 -2322.9082 -2322.9082 -0.93951042 -6.9637474 -3.9679126 8.1131287 -2322.9082 0 877600 -2322.9082 -2322.9082 -0.091005202 1.0024807 0.71396268 -1.989459 -2322.9082 0 877700 -2322.9082 -2322.9082 -0.4851727 -0.28916517 -0.58773609 -0.57861684 -2322.9082 0 877800 -2322.9082 -2322.9082 -0.14006162 -0.24591118 -0.19178377 0.0175101 -2322.9082 0 877860 -2322.9082 -2322.9082 -0.1046212 -0.044249758 -0.36635064 0.096736795 -2322.9082 0 Loop time of 0.770413 on 1 procs for 529 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.90447073 -2322.90824123 -2322.90824123 Force two-norm initial, final = 9.49579 0.000441935 Force max component initial, final = 6.59332 0.000395034 Final line search alpha, max atom move = 1 0.000395034 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59546 | 0.59546 | 0.59546 | 0.0 | 77.29 Neigh | 0.080802 | 0.080802 | 0.080802 | 0.0 | 10.49 Comm | 0.028776 | 0.028776 | 0.028776 | 0.0 | 3.74 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.06 Other | | 0.06484 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 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 : 877860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877860 -2322.3032 -2322.3032 2775.9443 -5308.7116 6286.212 7350.3325 -2322.3032 0 877900 -2322.3243 -2322.3243 -135.50755 -163.33153 -39.785116 -203.40601 -2322.3243 0 878000 -2322.3254 -2322.3254 2.2838651 -5.5039497 29.239908 -16.884363 -2322.3254 0 878100 -2322.3254 -2322.3254 2.2117412 3.1860528 -1.5840535 5.0332242 -2322.3254 0 878200 -2322.3254 -2322.3254 -0.61704334 0.44557535 -1.450599 -0.8461064 -2322.3254 0 878300 -2322.3254 -2322.3254 0.94335027 2.634052 0.12295265 0.07304614 -2322.3254 0 878400 -2322.3254 -2322.3254 -0.34169371 -0.4541787 -1.2377611 0.66685863 -2322.3254 0 878483 -2322.3254 -2322.3254 0.056129254 -0.16028624 0.2758592 0.052814802 -2322.3254 0 Loop time of 0.993812 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.30318694 -2322.32544367 -2322.32544367 Force two-norm initial, final = 12.1548 0.000379911 Force max component initial, final = 7.92785 0.000297519 Final line search alpha, max atom move = 1 0.000297519 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.701 | 0.701 | 0.701 | 0.0 | 70.54 Neigh | 0.17725 | 0.17725 | 0.17725 | 0.0 | 17.84 Comm | 0.039005 | 0.039005 | 0.039005 | 0.0 | 3.92 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.06 Other | | 0.07587 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 196 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 : 878483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878483 -2321.5131 -2321.5131 3949.5027 -4310.8564 5992.3115 10167.053 -2321.5131 0 878500 -2321.5446 -2321.5446 -1888.3138 -810.12656 -1649.8034 -3205.0114 -2321.5446 0 878600 -2321.5517 -2321.5517 -19.708815 -41.469391 -8.9571087 -8.6999444 -2321.5517 0 878700 -2321.5519 -2321.5519 0.31997498 -1.990125 2.6534054 0.29664458 -2321.5519 0 878800 -2321.5519 -2321.5519 1.7166525 -0.27124026 4.716508 0.7046898 -2321.5519 0 878900 -2321.5519 -2321.5519 -5.3596387 -2.7839861 0.49210959 -13.78704 -2321.5519 0 879000 -2321.5519 -2321.5519 0.34202585 0.89023291 0.59615755 -0.46031292 -2321.5519 0 879100 -2321.5519 -2321.5519 -0.016484927 0.14192376 0.13964048 -0.33101902 -2321.5519 0 879200 -2321.5519 -2321.5519 0.28273446 0.88996465 0.077001307 -0.11876257 -2321.5519 0 879261 -2321.5519 -2321.5519 -0.11651795 -0.10206079 -0.13417168 -0.11332137 -2321.5519 0 Loop time of 1.23211 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.51314717 -2321.55186305 -2321.55186305 Force two-norm initial, final = 13.9595 0.000224398 Force max component initial, final = 10.9676 0.000144748 Final line search alpha, max atom move = 1 0.000144748 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87713 | 0.87713 | 0.87713 | 0.0 | 71.19 Neigh | 0.21123 | 0.21123 | 0.21123 | 0.0 | 17.14 Comm | 0.04792 | 0.04792 | 0.04792 | 0.0 | 3.89 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.06 Other | | 0.09499 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59819 ave 59819 max 59819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59819 Ave neighs/atom = 515.681 Neighbor list builds = 234 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879261 -2320.7119 -2320.7119 4133.8298 -3577.8494 5181.2155 10798.123 -2320.7119 0 879300 -2320.751 -2320.751 -2718.8095 -2978.1488 -2505.4013 -2672.8784 -2320.751 0 879400 -2320.7536 -2320.7536 -19.737338 -10.732228 15.586346 -64.066132 -2320.7536 0 879500 -2320.7536 -2320.7536 3.351725 5.8078487 -0.082976303 4.3303024 -2320.7536 0 879600 -2320.7536 -2320.7536 24.405639 19.95314 24.087267 29.176511 -2320.7536 0 879700 -2320.7536 -2320.7536 -10.104675 -13.487836 -8.6801161 -8.1460729 -2320.7536 0 879800 -2320.7536 -2320.7536 1.4512458 0.24269945 3.2174759 0.89356215 -2320.7536 0 879900 -2320.7536 -2320.7536 -0.27423493 -0.18931924 -0.640938 0.0075524429 -2320.7536 0 880000 -2320.7536 -2320.7536 -0.061015769 -0.023575327 -0.084627236 -0.074844745 -2320.7536 0 880059 -2320.7536 -2320.7536 0.10944767 0.046479166 0.088389209 0.19347463 -2320.7536 0 Loop time of 1.24239 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.71192675 -2320.75360089 -2320.75360089 Force two-norm initial, final = 13.9263 0.000260299 Force max component initial, final = 11.651 0.000208745 Final line search alpha, max atom move = 1 0.000208745 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89391 | 0.89391 | 0.89391 | 0.0 | 71.95 Neigh | 0.20204 | 0.20204 | 0.20204 | 0.0 | 16.26 Comm | 0.048335 | 0.048335 | 0.048335 | 0.0 | 3.89 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.06 Other | | 0.09725 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 224 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880059 -2320.0063 -2320.0063 3512.0286 -2844.0083 4050.3972 9329.6968 -2320.0063 0 880100 -2320.0371 -2320.0371 -11.336968 29.144161 32.68717 -95.842237 -2320.0371 0 880200 -2320.0388 -2320.0388 -0.54496871 0.75761879 -8.0770704 5.6845455 -2320.0388 0 880300 -2320.0388 -2320.0388 5.8296579 16.744568 -33.024607 33.769013 -2320.0388 0 880400 -2320.0389 -2320.0389 -4.4219294 -0.74081801 -4.6538889 -7.8710813 -2320.0389 0 880500 -2320.0389 -2320.0389 0.27078245 0.25591878 0.30379068 0.25263787 -2320.0389 0 880600 -2320.0389 -2320.0389 0.0025225894 0.048358739 0.0048695833 -0.045660554 -2320.0389 0 880700 -2320.0389 -2320.0389 -0.050206473 -0.043434728 -0.087465302 -0.01971939 -2320.0389 0 880800 -2320.0389 -2320.0389 0.00024151262 -0.0091680437 0.006693491 0.0031990905 -2320.0389 0 880900 -2320.0389 -2320.0389 1.5841024e-05 0.00071206221 -0.00028878442 -0.00037575472 -2320.0389 0 881000 -2320.0389 -2320.0389 3.8969392e-06 5.4182191e-06 3.9536456e-07 5.8772339e-06 -2320.0389 0 881049 -2320.0389 -2320.0389 6.5887001e-07 3.8428886e-07 6.3152602e-07 9.6079515e-07 -2320.0389 0 Loop time of 1.43255 on 1 procs for 990 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.00629794 -2320.03885092 -2320.03885092 Force two-norm initial, final = 11.8098 1.31919e-09 Force max component initial, final = 10.069 1.03689e-09 Final line search alpha, max atom move = 1 1.03689e-09 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1096 | 1.1096 | 1.1096 | 0.0 | 77.45 Neigh | 0.14947 | 0.14947 | 0.14947 | 0.0 | 10.43 Comm | 0.052917 | 0.052917 | 0.052917 | 0.0 | 3.69 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.06 Other | | 0.1196 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 166 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881049 -2319.4496 -2319.4496 2790.019 -2043.4645 2995.9019 7417.6197 -2319.4496 0 881100 -2319.4695 -2319.4695 132.97241 175.50658 87.251555 136.15909 -2319.4695 0 881200 -2319.4701 -2319.4701 -29.358624 -150.46974 84.50784 -22.113975 -2319.4701 0 881300 -2319.4702 -2319.4702 6.3723512 18.332728 2.2672783 -1.4829532 -2319.4702 0 881400 -2319.4702 -2319.4702 0.80325104 1.1589553 0.98274697 0.26805082 -2319.4702 0 881500 -2319.4702 -2319.4702 -0.0024121149 -0.0077066698 0.0069634735 -0.0064931482 -2319.4702 0 881600 -2319.4702 -2319.4702 -0.014684917 -0.0049003268 -0.015850184 -0.023304239 -2319.4702 0 881683 -2319.4702 -2319.4702 0.00027439736 -0.00186371 0.0025822526 0.00010464941 -2319.4702 0 Loop time of 0.981798 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 = -2319.44963389 -2319.47023975 -2319.47023975 Force two-norm initial, final = 9.24163 3.67536e-06 Force max component initial, final = 8.00707 2.78783e-06 Final line search alpha, max atom move = 1 2.78783e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71113 | 0.71113 | 0.71113 | 0.0 | 72.43 Neigh | 0.15459 | 0.15459 | 0.15459 | 0.0 | 15.75 Comm | 0.038087 | 0.038087 | 0.038087 | 0.0 | 3.88 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.06 Other | | 0.07728 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 171 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881683 -2319.0755 -2319.0755 1973.3222 -1234.2734 2023.086 5131.154 -2319.0755 0 881700 -2319.0839 -2319.0839 -527.41269 -1018.2752 185.3574 -749.32026 -2319.0839 0 881800 -2319.0851 -2319.0851 -50.338028 -38.230428 -11.824092 -100.95957 -2319.0851 0 881900 -2319.0852 -2319.0852 23.395929 -10.080206 38.940395 41.327598 -2319.0852 0 882000 -2319.0852 -2319.0852 1.278688 -2.9596507 1.6200078 5.1757069 -2319.0852 0 882100 -2319.0852 -2319.0852 -7.3252177 -5.3943476 -9.3549198 -7.2263857 -2319.0852 0 882200 -2319.0852 -2319.0852 -0.33343192 -0.270568 -0.45694117 -0.2727866 -2319.0852 0 882300 -2319.0852 -2319.0852 -0.0033422116 -0.002262813 -0.0011384568 -0.0066253651 -2319.0852 0 882400 -2319.0852 -2319.0852 -1.6867354e-05 -4.0641016e-05 1.588013e-05 -2.5841177e-05 -2319.0852 0 882497 -2319.0852 -2319.0852 6.1503749e-07 -2.553245e-08 1.6885716e-06 1.8207331e-07 -2319.0852 0 Loop time of 1.25775 on 1 procs for 814 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.07551438 -2319.08517612 -2319.08517612 Force two-norm initial, final = 6.32198 1.83931e-09 Force max component initial, final = 5.53986 1.82325e-09 Final line search alpha, max atom move = 1 1.82325e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91429 | 0.91429 | 0.91429 | 0.0 | 72.69 Neigh | 0.19294 | 0.19294 | 0.19294 | 0.0 | 15.34 Comm | 0.049038 | 0.049038 | 0.049038 | 0.0 | 3.90 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.05 Other | | 0.1006 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 212 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882497 -2318.8987 -2318.8987 869.02604 -672.57118 891.87683 2387.7725 -2318.8987 0 882500 -2318.899 -2318.899 820.50707 391.62844 169.83119 1900.0616 -2318.899 0 882600 -2318.9009 -2318.9009 62.258237 -1.4366487 76.575979 111.63538 -2318.9009 0 882700 -2318.9009 -2318.9009 3.5096127 5.2492332 1.2489237 4.0306811 -2318.9009 0 882800 -2318.9009 -2318.9009 1.7515758 1.8701583 1.1644005 2.2201687 -2318.9009 0 882900 -2318.9009 -2318.9009 -1.0448469 -0.19572741 -1.7487767 -1.1900367 -2318.9009 0 883000 -2318.9009 -2318.9009 -0.22614084 -0.2016425 -0.32899004 -0.14778998 -2318.9009 0 883100 -2318.9009 -2318.9009 -0.052866847 -0.064868563 -0.050269897 -0.043462081 -2318.9009 0 883200 -2318.9009 -2318.9009 -0.23781523 -0.26612364 -0.057619914 -0.38970214 -2318.9009 0 883300 -2318.9009 -2318.9009 0.0021220064 -0.010520321 0.010051373 0.0068349673 -2318.9009 0 883400 -2318.9009 -2318.9009 2.2822663e-06 -1.5651887e-06 1.30044e-06 7.1115476e-06 -2318.9009 0 883483 -2318.9009 -2318.9009 -1.1221042e-06 -1.7088593e-07 -1.5470722e-06 -1.6483545e-06 -2318.9009 0 Loop time of 1.39453 on 1 procs for 986 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.89874143 -2318.90094492 -2318.90094492 Force two-norm initial, final = 2.9539 2.45639e-09 Force max component initial, final = 2.57827 1.77985e-09 Final line search alpha, max atom move = 1 1.77985e-09 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1056 | 1.1056 | 1.1056 | 0.0 | 79.28 Neigh | 0.11534 | 0.11534 | 0.11534 | 0.0 | 8.27 Comm | 0.051468 | 0.051468 | 0.051468 | 0.0 | 3.69 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.06 Other | | 0.1211 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883483 -2318.9232 -2318.9232 -127.35 -4.3532786 -106.67349 -271.02324 -2318.9232 0 883500 -2318.9232 -2318.9232 -3.8178405 5.6161582 -22.782017 5.7123369 -2318.9232 0 883600 -2318.9232 -2318.9232 9.0870968 1.8192151 6.1135151 19.32856 -2318.9232 0 883700 -2318.9232 -2318.9232 -0.7135114 0.44566298 -1.4886859 -1.0975112 -2318.9232 0 883800 -2318.9232 -2318.9232 -0.84776841 0.13696233 -2.5754571 -0.10481048 -2318.9232 0 883850 -2318.9232 -2318.9232 -0.036586987 -0.079126187 -0.081501441 0.050866669 -2318.9232 0 Loop time of 0.564201 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.92320459 -2318.92322848 -2318.92322848 Force two-norm initial, final = 0.323913 0.000233459 Force max component initial, final = 0.292662 8.8008e-05 Final line search alpha, max atom move = 1 8.8008e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40477 | 0.40477 | 0.40477 | 0.0 | 71.74 Neigh | 0.090929 | 0.090929 | 0.090929 | 0.0 | 16.12 Comm | 0.022582 | 0.022582 | 0.022582 | 0.0 | 4.00 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.06 Other | | 0.0455 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59707 ave 59707 max 59707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59707 Ave neighs/atom = 514.716 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 : 883850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883850 -2319.148 -2319.148 -1114.3554 652.21478 -1084.7991 -2910.4818 -2319.148 0 883900 -2319.1511 -2319.1511 -470.9042 -674.95263 -309.61956 -428.14041 -2319.1511 0 884000 -2319.1512 -2319.1512 -8.3131884 -16.920726 3.231913 -11.250752 -2319.1512 0 884100 -2319.1512 -2319.1512 0.10855802 1.6198324 -1.4972402 0.20308188 -2319.1512 0 884200 -2319.1512 -2319.1512 -0.52142859 -1.5637254 0.38451064 -0.38507101 -2319.1512 0 884300 -2319.1512 -2319.1512 0.24492584 -0.18093983 0.64877094 0.26694641 -2319.1512 0 884400 -2319.1512 -2319.1512 -0.0004799227 -0.022233036 0.0066099209 0.014183347 -2319.1512 0 884500 -2319.1512 -2319.1512 0.00062368808 -0.0016039754 0.0034426104 3.2429226e-05 -2319.1512 0 884600 -2319.1512 -2319.1512 0.00050394537 9.4289658e-05 0.0017417753 -0.00032422886 -2319.1512 0 884670 -2319.1512 -2319.1512 9.2870029e-09 2.0810531e-07 3.5421731e-08 -2.1566603e-07 -2319.1512 0 Loop time of 1.16902 on 1 procs for 820 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.14804587 -2319.15122404 -2319.15122404 Force two-norm initial, final = 3.5488 4.91558e-10 Force max component initial, final = 3.14283 2.32885e-10 Final line search alpha, max atom move = 1 2.32885e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89936 | 0.89936 | 0.89936 | 0.0 | 76.93 Neigh | 0.12467 | 0.12467 | 0.12467 | 0.0 | 10.66 Comm | 0.043805 | 0.043805 | 0.043805 | 0.0 | 3.75 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.06 Other | | 0.1003 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59675 ave 59675 max 59675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59675 Ave neighs/atom = 514.44 Neighbor list builds = 140 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884670 -2319.5667 -2319.5667 -1984.2525 1400.034 -2037.7585 -5315.0332 -2319.5667 0 884700 -2319.5766 -2319.5766 -50.598965 -148.67688 34.572426 -37.692443 -2319.5766 0 884800 -2319.5777 -2319.5777 -14.560109 -14.908387 -4.4347265 -24.337215 -2319.5777 0 884900 -2319.5777 -2319.5777 -33.964839 -58.800141 -9.6739085 -33.420468 -2319.5777 0 885000 -2319.5777 -2319.5777 -0.88538563 -5.9110697 3.5711501 -0.31623724 -2319.5777 0 885100 -2319.5777 -2319.5777 -0.84459722 -1.1782034 -1.0741908 -0.28139751 -2319.5777 0 885200 -2319.5777 -2319.5777 -0.53426802 -0.84589805 -1.009793 0.252887 -2319.5777 0 885300 -2319.5777 -2319.5777 0.055973944 0.24139716 0.61513741 -0.68861274 -2319.5777 0 885400 -2319.5777 -2319.5777 -0.011534638 -0.1375359 0.039689313 0.063242674 -2319.5777 0 885468 -2319.5777 -2319.5777 -0.013438693 0.013610116 -0.017958013 -0.035968183 -2319.5777 0 Loop time of 1.18571 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.56671498 -2319.57771327 -2319.57771327 Force two-norm initial, final = 6.55557 4.76874e-05 Force max component initial, final = 5.73894 3.88377e-05 Final line search alpha, max atom move = 1 3.88377e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87653 | 0.87653 | 0.87653 | 0.0 | 73.92 Neigh | 0.16567 | 0.16567 | 0.16567 | 0.0 | 13.97 Comm | 0.045901 | 0.045901 | 0.045901 | 0.0 | 3.87 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.06 Other | | 0.09675 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59644 ave 59644 max 59644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59644 Ave neighs/atom = 514.172 Neighbor list builds = 186 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885468 -2320.1617 -2320.1617 -2718.453 2108.2812 -2948.5965 -7315.0438 -2320.1617 0 885500 -2320.1816 -2320.1816 265.60538 364.3726 220.28411 212.15941 -2320.1816 0 885600 -2320.1833 -2320.1833 -5.6715774 76.877018 -10.684634 -83.207117 -2320.1833 0 885700 -2320.1834 -2320.1834 -22.785721 -1.2134461 -30.608039 -36.535677 -2320.1834 0 885800 -2320.1834 -2320.1834 0.86855067 2.4911738 -0.15096486 0.26544309 -2320.1834 0 885900 -2320.1834 -2320.1834 -0.9852535 -2.3912056 -2.7257131 2.1611583 -2320.1834 0 886000 -2320.1834 -2320.1834 -0.092657081 -0.062734608 -0.020810978 -0.19442566 -2320.1834 0 886100 -2320.1834 -2320.1834 -0.096199821 -0.14678348 -0.012242466 -0.12957352 -2320.1834 0 886200 -2320.1834 -2320.1834 -0.030231949 -0.046760314 -0.010164745 -0.033770788 -2320.1834 0 886300 -2320.1834 -2320.1834 0.00066289687 8.7297972e-05 0.0012209994 0.00068039327 -2320.1834 0 886400 -2320.1834 -2320.1834 5.2124179e-06 8.0124813e-06 1.7255316e-06 5.8992406e-06 -2320.1834 0 886495 -2320.1834 -2320.1834 6.8500262e-09 -1.9071849e-07 1.0421376e-07 1.0705481e-07 -2320.1834 0 Loop time of 1.48952 on 1 procs for 1027 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.16165182 -2320.18336397 -2320.18336397 Force two-norm initial, final = 9.13311 3.96787e-10 Force max component initial, final = 7.89745 2.05852e-10 Final line search alpha, max atom move = 1 2.05852e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1273 | 1.1273 | 1.1273 | 0.0 | 75.68 Neigh | 0.17996 | 0.17996 | 0.17996 | 0.0 | 12.08 Comm | 0.056472 | 0.056472 | 0.056472 | 0.0 | 3.79 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.06 Other | | 0.1247 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886495 -2320.894 -2320.894 -3334.6926 2731.8867 -3855.6832 -8880.2814 -2320.894 0 886500 -2320.915 -2320.915 2234.857 7461.6844 993.01331 -1750.1266 -2320.915 0 886600 -2320.9262 -2320.9262 31.583712 -24.583597 69.22988 50.104852 -2320.9262 0 886700 -2320.9266 -2320.9266 -1.8706196 -4.831668 -3.9198019 3.1396109 -2320.9266 0 886800 -2320.9266 -2320.9266 -1.5723118 -1.4987563 -2.7612209 -0.45695837 -2320.9266 0 886900 -2320.9266 -2320.9266 0.31472827 0.32849139 0.30502958 0.31066383 -2320.9266 0 887000 -2320.9266 -2320.9266 -0.076442463 -0.067529116 -0.17669072 0.014892448 -2320.9266 0 887100 -2320.9266 -2320.9266 -0.32578877 -0.65944464 0.55812878 -0.87605046 -2320.9266 0 887200 -2320.9266 -2320.9266 -0.00087771644 0.0073498275 -0.005283287 -0.0046996898 -2320.9266 0 887300 -2320.9266 -2320.9266 -5.2459383e-05 0.00039737612 -0.00028237884 -0.00027237543 -2320.9266 0 887400 -2320.9266 -2320.9266 -2.1946399e-06 -2.8323689e-05 -9.9139111e-06 3.165368e-05 -2320.9266 0 887500 -2320.9266 -2320.9266 -6.5971642e-09 -6.2998213e-08 2.4582398e-08 1.8624322e-08 -2320.9266 0 887506 -2320.9266 -2320.9266 -3.8284796e-08 5.2795354e-08 -1.3404934e-07 -3.3600403e-08 -2320.9266 0 Loop time of 1.5001 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.89401608 -2320.92662016 -2320.92662016 Force two-norm initial, final = 11.2433 1.80648e-10 Force max component initial, final = 9.58563 1.44675e-10 Final line search alpha, max atom move = 1 1.44675e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1146 | 1.1146 | 1.1146 | 0.0 | 74.30 Neigh | 0.20321 | 0.20321 | 0.20321 | 0.0 | 13.55 Comm | 0.057508 | 0.057508 | 0.057508 | 0.0 | 3.83 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.06 Other | | 0.1237 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 228 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887506 -2321.6977 -2321.6977 -3730.0505 3416.5422 -4710.7444 -9895.9494 -2321.6977 0 887600 -2321.7363 -2321.7363 -48.827916 -73.65562 -71.224584 -1.6035447 -2321.7363 0 887700 -2321.7369 -2321.7369 -13.054418 28.609114 -23.311542 -44.460827 -2321.7369 0 887800 -2321.737 -2321.737 -1.1618478 0.03016466 -0.81118009 -2.7045279 -2321.737 0 887900 -2321.737 -2321.737 1.2133859 1.2830748 0.92378217 1.4333008 -2321.737 0 888000 -2321.737 -2321.737 0.52383643 0.17993391 0.46593336 0.92564202 -2321.737 0 888100 -2321.737 -2321.737 0.55310741 0.72786033 0.38352364 0.54793828 -2321.737 0 888105 -2321.737 -2321.737 -0.51169039 -0.33853003 -0.56137453 -0.63516663 -2321.737 0 Loop time of 0.957917 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 = -2321.69767315 -2321.73696586 -2321.73696586 Force two-norm initial, final = 12.7881 0.00107001 Force max component initial, final = 10.6797 0.000685509 Final line search alpha, max atom move = 1 0.000685509 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65838 | 0.65838 | 0.65838 | 0.0 | 68.73 Neigh | 0.18699 | 0.18699 | 0.18699 | 0.0 | 19.52 Comm | 0.038786 | 0.038786 | 0.038786 | 0.0 | 4.05 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.05 Other | | 0.07315 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 210 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888105 -2322.461 -2322.461 -3356.8868 4264.0868 -5433.2877 -8901.4595 -2322.461 0 888200 -2322.495 -2322.495 84.758325 43.989696 -188.46445 398.74973 -2322.495 0 888300 -2322.4952 -2322.4952 7.4254619 7.4249485 -0.0038351059 14.855272 -2322.4952 0 888400 -2322.4952 -2322.4952 1.4428913 1.4367856 1.8591132 1.0327752 -2322.4952 0 888500 -2322.4952 -2322.4952 -2.4817888 -1.8368453 2.0782211 -7.6867422 -2322.4952 0 888600 -2322.4952 -2322.4952 0.099771952 0.010172444 0.024402504 0.26474091 -2322.4952 0 888700 -2322.4952 -2322.4952 -0.0081265688 0.025556925 -0.045623964 -0.0043126674 -2322.4952 0 888782 -2322.4952 -2322.4952 -0.0017329658 0.0044508195 -0.01052855 0.00087883326 -2322.4952 0 Loop time of 1.05005 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.4610192 -2322.49520136 -2322.49520136 Force two-norm initial, final = 12.5122 1.32831e-05 Force max component initial, final = 9.60419 1.13592e-05 Final line search alpha, max atom move = 1 1.13592e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74389 | 0.74389 | 0.74389 | 0.0 | 70.84 Neigh | 0.17978 | 0.17978 | 0.17978 | 0.0 | 17.12 Comm | 0.042396 | 0.042396 | 0.042396 | 0.0 | 4.04 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.06 Other | | 0.08325 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 202 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888782 -2323.0073 -2323.0073 -2355.3132 5089.525 -5898.1618 -6257.3028 -2323.0073 0 888800 -2323.0227 -2323.0227 -139.85066 -56.376189 -12.698898 -350.47688 -2323.0227 0 888900 -2323.0249 -2323.0249 -85.645843 -480.47333 436.39122 -212.85542 -2323.0249 0 889000 -2323.0251 -2323.0251 33.206109 75.266408 42.441169 -18.089249 -2323.0251 0 889100 -2323.0251 -2323.0251 13.300097 1.1250071 18.143273 20.632009 -2323.0251 0 889200 -2323.0251 -2323.0251 -0.94291151 -0.42024403 -1.6978874 -0.71060309 -2323.0251 0 889300 -2323.0251 -2323.0251 0.0020236513 -0.03634693 0.017877384 0.0245405 -2323.0251 0 889400 -2323.0251 -2323.0251 0.00011114522 0.00044710199 4.0632422e-05 -0.00015429876 -2323.0251 0 889430 -2323.0251 -2323.0251 1.7610414e-05 0.00033230408 -0.00048637305 0.00020690021 -2323.0251 0 Loop time of 0.997255 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 = -2323.00726604 -2323.02506297 -2323.02506297 Force two-norm initial, final = 10.9811 7.54284e-07 Force max component initial, final = 6.74989 5.24701e-07 Final line search alpha, max atom move = 1 5.24701e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71046 | 0.71046 | 0.71046 | 0.0 | 71.24 Neigh | 0.16628 | 0.16628 | 0.16628 | 0.0 | 16.67 Comm | 0.040118 | 0.040118 | 0.040118 | 0.0 | 4.02 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.05 Other | | 0.07973 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 186 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 : 889430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889430 -2323.1157 -2323.1157 -404.84659 5848.2088 -5941.1041 -1121.6445 -2323.1157 0 889500 -2323.1179 -2323.1179 -9.0186887 -12.136198 -3.1783744 -11.741494 -2323.1179 0 889600 -2323.1179 -2323.1179 1.0612921 -0.27057367 -0.30243861 3.7568885 -2323.1179 0 889700 -2323.1179 -2323.1179 1.6418249 0.53583708 1.5556462 2.8339913 -2323.1179 0 889800 -2323.1179 -2323.1179 0.84971293 4.6113365 -3.4719438 1.4097461 -2323.1179 0 889842 -2323.1179 -2323.1179 -0.22811739 -0.20259629 -0.31166207 -0.17009379 -2323.1179 0 Loop time of 0.607486 on 1 procs for 412 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.11568483 -2323.11790524 -2323.11790524 Force two-norm initial, final = 9.08046 0.000529294 Force max component initial, final = 6.4079 0.00033623 Final line search alpha, max atom move = 1 0.00033623 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44849 | 0.44849 | 0.44849 | 0.0 | 73.83 Neigh | 0.083914 | 0.083914 | 0.083914 | 0.0 | 13.81 Comm | 0.024028 | 0.024028 | 0.024028 | 0.0 | 3.96 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.06 Other | | 0.05062 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 889842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889842 -2322.5905 -2322.5905 2391.7969 6223.5009 -5460.7268 6412.6165 -2322.5905 0 889900 -2322.6074 -2322.6074 371.63117 527.2323 233.16885 354.49235 -2322.6074 0 890000 -2322.608 -2322.608 -69.070562 -120.8148 -49.487998 -36.908888 -2322.608 0 890100 -2322.608 -2322.608 2.3631452 -0.27609803 0.40321359 6.9623201 -2322.608 0 890200 -2322.608 -2322.608 0.82217646 -3.161365 6.3084298 -0.68053545 -2322.608 0 890300 -2322.608 -2322.608 -0.26477131 -0.25953347 -0.23203315 -0.3027473 -2322.608 0 890400 -2322.608 -2322.608 0.012844903 0.0088628334 0.02133826 0.0083336165 -2322.608 0 890500 -2322.608 -2322.608 0.00040799735 0.0010092614 0.00036643862 -0.00015170799 -2322.608 0 890600 -2322.608 -2322.608 -9.7861674e-06 -1.0535729e-05 -9.5496738e-06 -9.2730998e-06 -2322.608 0 890675 -2322.608 -2322.608 3.2434529e-08 3.6251696e-08 1.3201195e-08 4.7850696e-08 -2322.608 0 Loop time of 1.20275 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.59051541 -2322.60800012 -2322.60800012 Force two-norm initial, final = 11.5001 9.70617e-11 Force max component initial, final = 6.9163 5.16067e-11 Final line search alpha, max atom move = 1 5.16067e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90941 | 0.90941 | 0.90941 | 0.0 | 75.61 Neigh | 0.14518 | 0.14518 | 0.14518 | 0.0 | 12.07 Comm | 0.046041 | 0.046041 | 0.046041 | 0.0 | 3.83 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.06 Other | | 0.1013 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 164 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890675 -2321.3839 -2321.3839 5554.8639 6024.1093 -4479.4691 15119.952 -2321.3839 0 890700 -2321.459 -2321.459 -448.03754 276.45884 1164.7714 -2785.3429 -2321.459 0 890800 -2321.4685 -2321.4685 23.850416 -52.576785 -305.72532 429.85335 -2321.4685 0 890900 -2321.4685 -2321.4685 -3.4271109 22.116048 -20.997923 -11.399458 -2321.4685 0 891000 -2321.4685 -2321.4685 -2.2729689 0.13959242 6.5015841 -13.460083 -2321.4685 0 891100 -2321.4685 -2321.4685 -0.06565441 -0.047876024 -0.44518187 0.29609467 -2321.4685 0 891154 -2321.4685 -2321.4685 0.40981455 0.60154758 0.46689823 0.16099783 -2321.4685 0 Loop time of 0.845459 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.38386495 -2321.46852263 -2321.46852263 Force two-norm initial, final = 18.9035 0.00106421 Force max component initial, final = 16.3097 0.000649013 Final line search alpha, max atom move = 1 0.000649013 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52359 | 0.52359 | 0.52359 | 0.0 | 61.93 Neigh | 0.22591 | 0.22591 | 0.22591 | 0.0 | 26.72 Comm | 0.036459 | 0.036459 | 0.036459 | 0.0 | 4.31 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.05 Other | | 0.05899 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 255 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891154 -2319.6549 -2319.6549 8314.56 5133.98 -3269.2433 23078.943 -2319.6549 0 891200 -2319.8294 -2319.8294 -456.42588 -449.86498 -505.45936 -413.95331 -2319.8294 0 891300 -2319.836 -2319.836 151.17638 247.13822 -44.006253 250.39719 -2319.836 0 891400 -2319.8362 -2319.8362 -21.439146 17.574831 -17.782704 -64.109566 -2319.8362 0 891500 -2319.8363 -2319.8363 3.7585914 9.5674791 -1.9234787 3.6317737 -2319.8363 0 891600 -2319.8363 -2319.8363 2.1638978 4.244923 0.44275485 1.8040155 -2319.8363 0 891700 -2319.8363 -2319.8363 0.71531951 1.0287698 0.80223239 0.31495628 -2319.8363 0 891800 -2319.8363 -2319.8363 -0.32858637 -0.74689451 -0.61746418 0.37859958 -2319.8363 0 891836 -2319.8363 -2319.8363 0.0055724915 0.041979037 -0.16378968 0.13852811 -2319.8363 0 Loop time of 1.11248 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.65487389 -2319.83625962 -2319.83625962 Force two-norm initial, final = 26.8571 0.000294767 Force max component initial, final = 24.9027 0.000176835 Final line search alpha, max atom move = 1 0.000176835 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74352 | 0.74352 | 0.74352 | 0.0 | 66.83 Neigh | 0.23744 | 0.23744 | 0.23744 | 0.0 | 21.34 Comm | 0.047375 | 0.047375 | 0.047375 | 0.0 | 4.26 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.05 Other | | 0.08343 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 268 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891836 -2317.6749 -2317.6749 9944.4499 3732.9731 -2169.7965 28270.173 -2317.6749 0 891900 -2317.9238 -2317.9238 1599.2961 1446.6466 1962.2296 1389.0121 -2317.9238 0 892000 -2317.9318 -2317.9318 -42.324972 -54.758055 -29.754044 -42.462818 -2317.9318 0 892100 -2317.9332 -2317.9332 3.403483 2.7256671 3.6530599 3.831722 -2317.9332 0 892200 -2317.9333 -2317.9333 1.9289279 5.1897871 0.0055263336 0.59147034 -2317.9333 0 892300 -2317.9333 -2317.9333 -0.6549644 -1.5215376 -0.37627117 -0.067084452 -2317.9333 0 892400 -2317.9333 -2317.9333 1.009097 3.5702347 -0.46907434 -0.073869279 -2317.9333 0 892500 -2317.9333 -2317.9333 0.11345941 -0.010483325 0.24767643 0.10318513 -2317.9333 0 892600 -2317.9333 -2317.9333 0.073885162 0.1335276 0.013736482 0.074391404 -2317.9333 0 892697 -2317.9333 -2317.9333 -0.020334186 -0.0082185669 -0.024759121 -0.02802487 -2317.9333 0 Loop time of 1.32075 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.67492662 -2317.93325331 -2317.93325331 Force two-norm initial, final = 32.2165 4.14242e-05 Force max component initial, final = 30.5183 3.02499e-05 Final line search alpha, max atom move = 1 3.02499e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93641 | 0.93641 | 0.93641 | 0.0 | 70.90 Neigh | 0.22583 | 0.22583 | 0.22583 | 0.0 | 17.10 Comm | 0.052819 | 0.052819 | 0.052819 | 0.0 | 4.00 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.05 Other | | 0.1048 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 254 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892697 -2315.6775 -2315.6775 10464.68 2333.8405 -1308.1865 30368.387 -2315.6775 0 892700 -2315.7209 -2315.7209 13113.905 5111.9901 4769.7868 29459.938 -2315.7209 0 892800 -2315.9638 -2315.9638 -161.11745 326.86955 531.17427 -1341.3962 -2315.9638 0 892900 -2315.9657 -2315.9657 38.747331 -54.495939 213.57714 -42.839209 -2315.9657 0 893000 -2315.9657 -2315.9657 13.933618 40.596413 12.193863 -10.989421 -2315.9657 0 893100 -2315.9657 -2315.9657 -10.974979 -17.797613 -10.654018 -4.4733059 -2315.9657 0 893200 -2315.9657 -2315.9657 0.22860605 -0.55385097 0.47909096 0.76057817 -2315.9657 0 893300 -2315.9657 -2315.9657 -0.46964688 -0.60313053 -0.55739071 -0.24841942 -2315.9657 0 893400 -2315.9657 -2315.9657 0.0013960624 0.012875625 -0.00068790651 -0.0079995309 -2315.9657 0 893500 -2315.9657 -2315.9657 -4.7595308e-05 -0.00014486028 -5.0622418e-05 5.2696769e-05 -2315.9657 0 893588 -2315.9657 -2315.9657 -1.7417094e-05 -3.5830475e-05 3.0047446e-06 -1.9425552e-05 -2315.9657 0 Loop time of 1.37117 on 1 procs for 891 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.67749975 -2315.96573717 -2315.96573717 Force two-norm initial, final = 34.3454 4.43203e-08 Force max component initial, final = 32.8022 3.8731e-08 Final line search alpha, max atom move = 1 3.8731e-08 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96738 | 0.96738 | 0.96738 | 0.0 | 70.55 Neigh | 0.23944 | 0.23944 | 0.23944 | 0.0 | 17.46 Comm | 0.054986 | 0.054986 | 0.054986 | 0.0 | 4.01 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.05 Other | | 0.1084 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 270 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893588 -2313.8028 -2313.8028 10025.563 851.17208 -732.60023 29958.117 -2313.8028 0 893600 -2314.0269 -2314.0269 933.66656 1587.3075 1214.1408 -0.44867029 -2314.0269 0 893700 -2314.0772 -2314.0772 440.89926 156.93854 707.97011 457.78914 -2314.0772 0 893800 -2314.0782 -2314.0782 24.119944 88.058972 49.63328 -65.33242 -2314.0782 0 893900 -2314.0782 -2314.0782 2.9365816 34.999758 -25.002086 -1.1879273 -2314.0782 0 894000 -2314.0782 -2314.0782 -4.6906653 0.74534493 -7.2555524 -7.5617885 -2314.0782 0 894100 -2314.0782 -2314.0782 -1.2583621 -2.027575 0.42640823 -2.1739196 -2314.0782 0 894200 -2314.0782 -2314.0782 0.13765173 -0.40218059 0.67155623 0.14357956 -2314.0782 0 894300 -2314.0782 -2314.0782 -0.067715108 0.11016138 -0.13531808 -0.17798863 -2314.0782 0 894400 -2314.0782 -2314.0782 -0.019871177 -0.0054928783 -0.033023976 -0.021096678 -2314.0782 0 894500 -2314.0782 -2314.0782 -0.0023445233 -0.0020321376 0.003037943 -0.0080393754 -2314.0782 0 894600 -2314.0782 -2314.0782 -6.5826807e-05 7.2936305e-05 -6.0376535e-05 -0.00021004019 -2314.0782 0 894621 -2314.0782 -2314.0782 1.1117219e-05 3.0057138e-05 8.5806876e-06 -5.2861695e-06 -2314.0782 0 Loop time of 1.54771 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.80277897 -2314.07819579 -2314.07819579 Force two-norm initial, final = 33.7684 5.15212e-08 Force max component initial, final = 32.3796 3.2511e-08 Final line search alpha, max atom move = 1 3.2511e-08 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1238 | 1.1238 | 1.1238 | 0.0 | 72.61 Neigh | 0.23342 | 0.23342 | 0.23342 | 0.0 | 15.08 Comm | 0.061688 | 0.061688 | 0.061688 | 0.0 | 3.99 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.06 Other | | 0.1277 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 261 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894621 -2312.1106 -2312.1106 9307.0742 67.525418 -344.79444 28198.492 -2312.1106 0 894700 -2312.3471 -2312.3471 957.71988 1879.4503 820.0855 173.62388 -2312.3471 0 894800 -2312.3511 -2312.3511 -109.08262 92.230432 -187.48424 -231.99405 -2312.3511 0 894900 -2312.3512 -2312.3512 3.2107848 -2.8400715 0.92127324 11.551153 -2312.3512 0 895000 -2312.3512 -2312.3512 -1.4203871 -0.85806339 2.7742558 -6.1773538 -2312.3512 0 895100 -2312.3512 -2312.3512 0.00061686334 0.28373328 0.0002020723 -0.28208476 -2312.3512 0 895200 -2312.3512 -2312.3512 -0.00037831884 -0.19773801 0.067002599 0.12960045 -2312.3512 0 895275 -2312.3512 -2312.3512 0.011888379 0.008795687 -0.022127375 0.048996824 -2312.3512 0 Loop time of 1.07791 on 1 procs for 654 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.11060075 -2312.35119116 -2312.35119116 Force two-norm initial, final = 31.7407 6.15489e-05 Force max component initial, final = 30.497 5.29885e-05 Final line search alpha, max atom move = 1 5.29885e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71112 | 0.71112 | 0.71112 | 0.0 | 65.97 Neigh | 0.2391 | 0.2391 | 0.2391 | 0.0 | 22.18 Comm | 0.045863 | 0.045863 | 0.045863 | 0.0 | 4.25 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.05 Other | | 0.08116 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 269 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895275 -2310.626 -2310.626 8324.9477 -466.43452 -128.88325 25570.161 -2310.626 0 895300 -2310.8037 -2310.8037 -194.44621 3315.6863 -4822.0463 923.02135 -2310.8037 0 895400 -2310.8221 -2310.8221 -296.34873 -565.70749 -409.4541 86.11538 -2310.8221 0 895500 -2310.8229 -2310.8229 13.387152 43.841343 -8.9607116 5.2808251 -2310.8229 0 895600 -2310.8229 -2310.8229 -1.0181329 -25.423409 15.37891 6.9901013 -2310.8229 0 895700 -2310.8229 -2310.8229 -0.099274136 -0.18786078 -1.1309994 1.0210378 -2310.8229 0 895800 -2310.8229 -2310.8229 -0.24619821 -0.37393282 -0.13419724 -0.23046456 -2310.8229 0 895900 -2310.8229 -2310.8229 0.34807556 0.28350289 0.45106477 0.30965901 -2310.8229 0 896000 -2310.8229 -2310.8229 0.12123712 0.18035666 0.10379605 0.079558657 -2310.8229 0 896100 -2310.8229 -2310.8229 0.0099108385 -0.008104531 0.036468019 0.0013690277 -2310.8229 0 896200 -2310.8229 -2310.8229 2.3879614e-05 -2.5445706e-05 3.249538e-05 6.4589169e-05 -2310.8229 0 896271 -2310.8229 -2310.8229 -2.1815645e-06 -4.3547034e-06 -1.0398748e-06 -1.1501152e-06 -2310.8229 0 Loop time of 1.51287 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.6260386 -2310.82293404 -2310.82293404 Force two-norm initial, final = 28.7617 1.0375e-08 Force max component initial, final = 27.6713 4.71563e-09 Final line search alpha, max atom move = 1 4.71563e-09 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 72.15 Neigh | 0.23782 | 0.23782 | 0.23782 | 0.0 | 15.72 Comm | 0.060263 | 0.060263 | 0.060263 | 0.0 | 3.98 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.06 Other | | 0.1222 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 267 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896271 -2310.7651 -2310.7651 281.25984 66.888815 -103.91427 880.80498 -2310.7651 0 896300 -2310.7654 -2310.7654 -20.045921 -100.45315 53.658684 -13.343292 -2310.7654 0 896400 -2310.7654 -2310.7654 3.8897161 10.430136 -1.8448866 3.0838988 -2310.7654 0 896500 -2310.7654 -2310.7654 -2.0951748 -4.1694008 1.5703515 -3.6864751 -2310.7654 0 896552 -2310.7654 -2310.7654 0.75970526 0.61441845 0.56661159 1.0980857 -2310.7654 0 Loop time of 0.43983 on 1 procs for 281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.76513 -2310.76539721 -2310.76539721 Force two-norm initial, final = 0.999233 0.00157989 Force max component initial, final = 0.953729 0.001189 Final line search alpha, max atom move = 1 0.001189 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3082 | 0.3082 | 0.3082 | 0.0 | 70.07 Neigh | 0.078949 | 0.078949 | 0.078949 | 0.0 | 17.95 Comm | 0.017721 | 0.017721 | 0.017721 | 0.0 | 4.03 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.06 Other | | 0.03466 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 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 : 896552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896552 -2309.2961 -2309.2961 7218.1326 -793.76 -42.776816 22490.935 -2309.2961 0 896600 -2309.4425 -2309.4425 -480.29181 -869.45584 82.429987 -653.84958 -2309.4425 0 896700 -2309.4477 -2309.4477 -12.611587 -8.4913227 -41.051216 11.707777 -2309.4477 0 896800 -2309.4481 -2309.4481 -76.262086 -177.15668 -125.02664 73.397071 -2309.4481 0 896900 -2309.4481 -2309.4481 -83.418347 -39.787104 -105.50005 -104.96789 -2309.4481 0 897000 -2309.4481 -2309.4481 -5.6589973 0.19283555 -9.1728204 -7.997007 -2309.4481 0 897100 -2309.4481 -2309.4481 0.24445971 -0.20043285 0.36018302 0.57362897 -2309.4481 0 897200 -2309.4481 -2309.4481 -0.26468994 1.3285555 -2.1045183 -0.018107068 -2309.4481 0 897287 -2309.4481 -2309.4481 0.10297557 0.089762776 0.091230833 0.12793309 -2309.4481 0 Loop time of 1.21072 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 = -2309.29609072 -2309.44813467 -2309.44813467 Force two-norm initial, final = 25.2916 0.000304357 Force max component initial, final = 24.3536 0.000138527 Final line search alpha, max atom move = 1 0.000138527 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80559 | 0.80559 | 0.80559 | 0.0 | 66.54 Neigh | 0.263 | 0.263 | 0.263 | 0.0 | 21.72 Comm | 0.05042 | 0.05042 | 0.05042 | 0.0 | 4.16 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Other | | 0.09096 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 Neighbor list builds = 294 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897287 -2308.2261 -2308.2261 6054.4803 -1025.2402 69.147315 19119.534 -2308.2261 0 897300 -2308.3159 -2308.3159 537.50708 -27.349573 -332.43788 1972.3087 -2308.3159 0 897400 -2308.3367 -2308.3367 -335.59462 3.5041586 -425.30045 -584.98757 -2308.3367 0 897500 -2308.3373 -2308.3373 -33.40431 62.201914 -106.82498 -55.589867 -2308.3373 0 897600 -2308.3374 -2308.3374 -3.5510043 -5.8598916 -13.91924 9.1261186 -2308.3374 0 897700 -2308.3374 -2308.3374 0.36525658 14.263808 -5.9179876 -7.250051 -2308.3374 0 897800 -2308.3374 -2308.3374 -0.28829889 -0.20758821 -2.2496082 1.5922997 -2308.3374 0 897900 -2308.3374 -2308.3374 -0.1808914 -0.10071605 -0.19015452 -0.25180365 -2308.3374 0 898000 -2308.3374 -2308.3374 -0.016146776 -0.01416658 -0.018233437 -0.016040313 -2308.3374 0 898100 -2308.3374 -2308.3374 0.0002247091 0.00040451374 0.00013128459 0.00013832897 -2308.3374 0 898121 -2308.3374 -2308.3374 -6.4805936e-05 0.0030978011 -0.0011504741 -0.0021417448 -2308.3374 0 Loop time of 1.25328 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.2261005 -2308.33735691 -2308.33735691 Force two-norm initial, final = 21.5127 4.28607e-06 Force max component initial, final = 20.7136 3.35776e-06 Final line search alpha, max atom move = 1 3.35776e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91631 | 0.91631 | 0.91631 | 0.0 | 73.11 Neigh | 0.18497 | 0.18497 | 0.18497 | 0.0 | 14.76 Comm | 0.048898 | 0.048898 | 0.048898 | 0.0 | 3.90 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.06 Other | | 0.1021 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 206 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898121 -2307.3457 -2307.3457 4954.637 -1031.4735 51.849577 15843.535 -2307.3457 0 898200 -2307.4219 -2307.4219 22.772413 -131.66852 210.87766 -10.891906 -2307.4219 0 898300 -2307.4229 -2307.4229 -146.06912 -341.95853 101.96587 -198.2147 -2307.4229 0 898400 -2307.4229 -2307.4229 -4.528483 -20.945449 9.7443245 -2.3843242 -2307.4229 0 898500 -2307.4229 -2307.4229 1.4360522 -0.22606021 5.1921737 -0.65795679 -2307.4229 0 898600 -2307.4229 -2307.4229 1.2950231 1.3808457 -0.023669948 2.5278934 -2307.4229 0 898700 -2307.4229 -2307.4229 0.0066142634 -0.018361689 -0.0083583032 0.046562783 -2307.4229 0 898800 -2307.4229 -2307.4229 0.061808288 -0.026507391 0.13050404 0.081428211 -2307.4229 0 898900 -2307.4229 -2307.4229 4.0175608e-05 -0.00032338224 0.00020287535 0.00024103372 -2307.4229 0 899000 -2307.4229 -2307.4229 3.7261372e-06 3.6866308e-06 4.3855819e-06 3.1061989e-06 -2307.4229 0 899100 -2307.4229 -2307.4229 2.6409019e-07 4.4479352e-07 8.3810862e-08 2.636662e-07 -2307.4229 0 899133 -2307.4229 -2307.4229 -3.0853093e-08 -2.3564844e-08 -3.5071788e-08 -3.3922647e-08 -2307.4229 0 Loop time of 1.54024 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.34571448 -2307.42293427 -2307.42293427 Force two-norm initial, final = 17.8321 8.80239e-11 Force max component initial, final = 17.1722 3.8026e-11 Final line search alpha, max atom move = 1 3.8026e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1075 | 1.1075 | 1.1075 | 0.0 | 71.90 Neigh | 0.24701 | 0.24701 | 0.24701 | 0.0 | 16.04 Comm | 0.060317 | 0.060317 | 0.060317 | 0.0 | 3.92 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.06 Other | | 0.1244 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 Neighbor list builds = 275 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899133 -2306.6454 -2306.6454 3840.3157 -1095.9038 9.1653267 12607.685 -2306.6454 0 899200 -2306.6932 -2306.6932 -388.26131 -410.22633 189.72296 -944.28057 -2306.6932 0 899300 -2306.695 -2306.695 47.150619 249.0022 -196.04497 88.494619 -2306.695 0 899400 -2306.6951 -2306.6951 -13.789466 -22.005634 -5.3252521 -14.037512 -2306.6951 0 899500 -2306.6951 -2306.6951 4.0845181 8.383396 4.4287046 -0.55854638 -2306.6951 0 899600 -2306.6951 -2306.6951 -0.53087159 0.70019591 -1.1811875 -1.1116232 -2306.6951 0 899700 -2306.6951 -2306.6951 0.22987333 0.12061132 0.51150621 0.05750248 -2306.6951 0 899740 -2306.6951 -2306.6951 0.029762587 -0.3726654 0.14093463 0.32101852 -2306.6951 0 Loop time of 0.967676 on 1 procs for 607 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.64541478 -2306.69512248 -2306.69512248 Force two-norm initial, final = 14.2111 0.000576333 Force max component initial, final = 13.6702 0.000404209 Final line search alpha, max atom move = 1 0.000404209 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66471 | 0.66471 | 0.66471 | 0.0 | 68.69 Neigh | 0.18911 | 0.18911 | 0.18911 | 0.0 | 19.54 Comm | 0.039258 | 0.039258 | 0.039258 | 0.0 | 4.06 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.06 Other | | 0.07393 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 210 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899740 -2306.114 -2306.114 2960.0182 -763.15019 44.048194 9599.1565 -2306.114 0 899800 -2306.1422 -2306.1422 -107.26166 -158.87898 -103.07761 -59.828384 -2306.1422 0 899900 -2306.1431 -2306.1431 -27.681563 43.374015 0.082088035 -126.50079 -2306.1431 0 900000 -2306.1431 -2306.1431 10.138981 24.961328 5.3903125 0.065303817 -2306.1431 0 900100 -2306.1431 -2306.1431 1.7963314 -2.7000605 3.040639 5.0484157 -2306.1431 0 900200 -2306.1431 -2306.1431 -3.6832841 -2.7384584 -6.6842416 -1.6271524 -2306.1431 0 900300 -2306.1431 -2306.1431 0.015398873 0.72161934 0.40119619 -1.0766189 -2306.1431 0 900400 -2306.1431 -2306.1431 0.034750953 0.070656665 0.028547798 0.0050483952 -2306.1431 0 900500 -2306.1431 -2306.1431 -7.4330137e-05 -0.00061601067 -0.00076675446 0.0011597747 -2306.1431 0 900539 -2306.1431 -2306.1431 2.7507978e-07 -5.6433506e-06 -2.3355649e-05 2.9824239e-05 -2306.1431 0 Loop time of 1.22553 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 = -2306.11397645 -2306.14309516 -2306.14309516 Force two-norm initial, final = 10.8096 4.28701e-08 Force max component initial, final = 10.4113 3.23478e-08 Final line search alpha, max atom move = 1 3.23478e-08 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87453 | 0.87453 | 0.87453 | 0.0 | 71.36 Neigh | 0.20452 | 0.20452 | 0.20452 | 0.0 | 16.69 Comm | 0.048365 | 0.048365 | 0.048365 | 0.0 | 3.95 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.06 Other | | 0.09725 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 228 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900539 -2305.7443 -2305.7443 1992.383 -610.60824 54.888194 6532.8691 -2305.7443 0 900600 -2305.758 -2305.758 -57.430844 -68.786332 -141.38949 37.883291 -2305.758 0 900700 -2305.7584 -2305.7584 7.3930065 -4.62962 28.509134 -1.700494 -2305.7584 0 900800 -2305.7584 -2305.7584 -1.3670454 9.6514874 2.0417537 -15.794377 -2305.7584 0 900900 -2305.7584 -2305.7584 -0.069292265 -2.3467081 0.29264579 1.8461855 -2305.7584 0 901000 -2305.7584 -2305.7584 -0.001566965 0.022064127 0.00064281175 -0.027407833 -2305.7584 0 901100 -2305.7584 -2305.7584 0.0019353151 0.0098840808 0.006678656 -0.010756792 -2305.7584 0 901123 -2305.7584 -2305.7584 -0.0040639995 0.0078904673 0.0074380785 -0.027520544 -2305.7584 0 Loop time of 0.949584 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 = -2305.74434339 -2305.75841731 -2305.75841731 Force two-norm initial, final = 7.37226 7.00761e-05 Force max component initial, final = 7.08732 2.98564e-05 Final line search alpha, max atom move = 1 2.98564e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6844 | 0.6844 | 0.6844 | 0.0 | 72.07 Neigh | 0.15614 | 0.15614 | 0.15614 | 0.0 | 16.44 Comm | 0.036505 | 0.036505 | 0.036505 | 0.0 | 3.84 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.05 Other | | 0.07195 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 174 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901123 -2305.5322 -2305.5322 1117.9724 -406.02347 15.547265 3744.3933 -2305.5322 0 901200 -2305.5368 -2305.5368 -177.02357 -233.62282 -84.701994 -212.74589 -2305.5368 0 901300 -2305.5369 -2305.5369 2.2162949 -1.2631594 0.17844806 7.733596 -2305.5369 0 901400 -2305.5369 -2305.5369 -1.9470493 2.2357682 -5.6037429 -2.4731731 -2305.5369 0 901500 -2305.5369 -2305.5369 0.050040804 0.020748992 0.8195097 -0.69013628 -2305.5369 0 901600 -2305.5369 -2305.5369 -0.18562947 0.14274388 -0.85810135 0.15846906 -2305.5369 0 901700 -2305.5369 -2305.5369 -0.00038599138 -0.0034697865 -0.00069769331 0.0030095056 -2305.5369 0 901800 -2305.5369 -2305.5369 0.0051025782 0.0048959272 0.0080537517 0.0023580556 -2305.5369 0 901900 -2305.5369 -2305.5369 6.2022021e-06 6.3215616e-06 5.6635792e-06 6.6214656e-06 -2305.5369 0 902000 -2305.5369 -2305.5369 9.4110586e-09 1.197104e-08 3.546769e-08 -1.9205555e-08 -2305.5369 0 902008 -2305.5369 -2305.5369 7.2516063e-09 -6.785158e-08 6.6825986e-08 2.2780414e-08 -2305.5369 0 Loop time of 1.25157 on 1 procs for 885 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.53221431 -2305.53691314 -2305.53691314 Force two-norm initial, final = 4.23142 1.26462e-10 Force max component initial, final = 4.06287 7.36304e-11 Final line search alpha, max atom move = 1 7.36304e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96726 | 0.96726 | 0.96726 | 0.0 | 77.28 Neigh | 0.12759 | 0.12759 | 0.12759 | 0.0 | 10.19 Comm | 0.047597 | 0.047597 | 0.047597 | 0.0 | 3.80 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.06 Other | | 0.1082 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902008 -2305.4723 -2305.4723 403.54234 52.861771 16.409954 1141.3553 -2305.4723 0 902100 -2305.4727 -2305.4727 3.4415778 -0.028859824 0.94695319 9.4066399 -2305.4727 0 902200 -2305.4727 -2305.4727 1.5366226 -1.3073929 5.4562537 0.46100692 -2305.4727 0 902300 -2305.4727 -2305.4727 -0.25293148 -0.28612862 -0.035472595 -0.43719323 -2305.4727 0 902400 -2305.4727 -2305.4727 -0.012227354 0.0089085295 -0.028744845 -0.016845745 -2305.4727 0 902500 -2305.4727 -2305.4727 0.0035605332 0.0071651881 0.0004878355 0.0030285759 -2305.4727 0 902600 -2305.4727 -2305.4727 0.00023859301 0.0001451653 -0.00012519259 0.00069580631 -2305.4727 0 902700 -2305.4727 -2305.4727 -8.0649426e-07 -1.3605422e-06 -9.5239308e-06 8.4649903e-06 -2305.4727 0 902702 -2305.4727 -2305.4727 -1.2744621e-05 8.2592346e-06 -2.0974155e-05 -2.5518942e-05 -2305.4727 0 Loop time of 0.978863 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 = -2305.47230469 -2305.47272079 -2305.47272079 Force two-norm initial, final = 1.27994 3.75133e-08 Force max component initial, final = 1.23855 2.76922e-08 Final line search alpha, max atom move = 1 2.76922e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77249 | 0.77249 | 0.77249 | 0.0 | 78.92 Neigh | 0.08473 | 0.08473 | 0.08473 | 0.0 | 8.66 Comm | 0.036275 | 0.036275 | 0.036275 | 0.0 | 3.71 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.06 Other | | 0.08466 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59431 ave 59431 max 59431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59431 Ave neighs/atom = 512.336 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 : 902702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902702 -2305.5644 -2305.5644 -581.07449 62.383146 -171.12934 -1634.4773 -2305.5644 0 902800 -2305.5652 -2305.5652 -1.1306202 -18.728864 -11.331307 26.66831 -2305.5652 0 902900 -2305.5652 -2305.5652 -7.7938758 -13.941951 -13.142937 3.7032606 -2305.5652 0 903000 -2305.5652 -2305.5652 -0.17225561 -0.066048613 -0.17983778 -0.27088043 -2305.5652 0 903100 -2305.5652 -2305.5652 0.014274569 0.020544514 0.010953429 0.011325764 -2305.5652 0 903200 -2305.5652 -2305.5652 0.0056836497 0.0098348936 0.0027982292 0.0044178262 -2305.5652 0 903300 -2305.5652 -2305.5652 0.00011368849 7.2883292e-05 0.00014355618 0.00012462601 -2305.5652 0 903360 -2305.5652 -2305.5652 -7.4593317e-07 -4.5431795e-07 7.8503673e-07 -2.5685183e-06 -2305.5652 0 Loop time of 0.974794 on 1 procs for 658 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.56437765 -2305.56524627 -2305.56524627 Force two-norm initial, final = 1.84143 3.29397e-09 Force max component initial, final = 1.77373 2.78732e-09 Final line search alpha, max atom move = 1 2.78732e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73465 | 0.73465 | 0.73465 | 0.0 | 75.36 Neigh | 0.12151 | 0.12151 | 0.12151 | 0.0 | 12.47 Comm | 0.037292 | 0.037292 | 0.037292 | 0.0 | 3.83 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.06 Other | | 0.08067 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59449 ave 59449 max 59449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59449 Ave neighs/atom = 512.491 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903360 -2305.8096 -2305.8096 -1254.904 402.74464 -70.651035 -4096.8057 -2305.8096 0 903400 -2305.8152 -2305.8152 89.589032 124.6462 6.0970396 138.02386 -2305.8152 0 903500 -2305.8155 -2305.8155 -95.813688 -35.069791 -49.660191 -202.71108 -2305.8155 0 903600 -2305.8155 -2305.8155 -0.8141863 -3.0185863 0.85199834 -0.27597094 -2305.8155 0 903700 -2305.8155 -2305.8155 0.21925943 0.15811112 -0.47162471 0.97129188 -2305.8155 0 903800 -2305.8155 -2305.8155 0.30946964 -0.84902284 0.74113092 1.0363008 -2305.8155 0 903900 -2305.8155 -2305.8155 -0.037515568 -0.023082724 -0.056114101 -0.03334988 -2305.8155 0 904000 -2305.8155 -2305.8155 -0.00057722647 -0.00059325291 -0.00060135217 -0.00053707433 -2305.8155 0 904100 -2305.8155 -2305.8155 -2.0551216e-05 -4.2840938e-05 -5.077726e-06 -1.3734984e-05 -2305.8155 0 904122 -2305.8155 -2305.8155 7.1188175e-07 -2.9181772e-06 -8.0594119e-06 1.3113234e-05 -2305.8155 0 Loop time of 1.15086 on 1 procs for 762 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.80961585 -2305.81551081 -2305.81551081 Force two-norm initial, final = 4.62381 1.76227e-08 Force max component initial, final = 4.44562 1.42297e-08 Final line search alpha, max atom move = 1 1.42297e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85243 | 0.85243 | 0.85243 | 0.0 | 74.07 Neigh | 0.1611 | 0.1611 | 0.1611 | 0.0 | 14.00 Comm | 0.043863 | 0.043863 | 0.043863 | 0.0 | 3.81 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.05 Other | | 0.09268 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59465 ave 59465 max 59465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59465 Ave neighs/atom = 512.629 Neighbor list builds = 178 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 : 904122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904122 -2306.2143 -2306.2143 -2063.6642 506.06347 -66.932185 -6630.1238 -2306.2143 0 904200 -2306.2296 -2306.2296 -6.6488429 -39.225894 238.9064 -219.62704 -2306.2296 0 904300 -2306.2299 -2306.2299 -39.984602 201.75054 -152.49098 -169.21336 -2306.2299 0 904400 -2306.23 -2306.23 -4.5108974 -8.5552582 -2.247328 -2.7301059 -2306.23 0 904500 -2306.23 -2306.23 -0.31518256 2.8342215 -0.87494304 -2.9048261 -2306.23 0 904600 -2306.23 -2306.23 -0.37766555 0.94619601 -1.1760035 -0.90318917 -2306.23 0 904700 -2306.23 -2306.23 -0.60424506 -2.3186173 -0.76162126 1.2675034 -2306.23 0 904800 -2306.23 -2306.23 -0.22502736 0.29597861 -0.44071379 -0.53034691 -2306.23 0 904900 -2306.23 -2306.23 0.56194345 0.91008139 -0.13997289 0.91572185 -2306.23 0 904981 -2306.23 -2306.23 -0.076641654 0.072686884 -0.20503476 -0.097577086 -2306.23 0 Loop time of 1.31078 on 1 procs for 859 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.21429593 -2306.22997125 -2306.22997125 Force two-norm initial, final = 7.46827 0.00027031 Force max component initial, final = 7.19383 0.000222431 Final line search alpha, max atom move = 1 0.000222431 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9596 | 0.9596 | 0.9596 | 0.0 | 73.21 Neigh | 0.19551 | 0.19551 | 0.19551 | 0.0 | 14.92 Comm | 0.050406 | 0.050406 | 0.050406 | 0.0 | 3.85 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.06 Other | | 0.1044 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59497 ave 59497 max 59497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59497 Ave neighs/atom = 512.905 Neighbor list builds = 216 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904981 -2306.7827 -2306.7827 -2833.6178 718.78641 -17.652387 -9201.9873 -2306.7827 0 905000 -2306.8084 -2306.8084 6.9897918 101.46403 122.81081 -203.30547 -2306.8084 0 905100 -2306.813 -2306.813 -82.749955 -62.124133 -154.05396 -32.071773 -2306.813 0 905200 -2306.8131 -2306.8131 -1.1929456 -10.213526 5.3266927 1.3079971 -2306.8131 0 905300 -2306.8131 -2306.8131 5.6869698 11.164665 -0.090639649 5.9868838 -2306.8131 0 905400 -2306.8131 -2306.8131 -1.9253712 -1.131363 -2.2473659 -2.3973847 -2306.8131 0 905500 -2306.8131 -2306.8131 -1.9672624 -1.3877135 -1.4771761 -3.0368977 -2306.8131 0 905600 -2306.8131 -2306.8131 -0.061047555 -0.26589515 -0.11155837 0.19431085 -2306.8131 0 905700 -2306.8131 -2306.8131 -0.21416428 -0.2308644 -0.36065242 -0.050976029 -2306.8131 0 905800 -2306.8131 -2306.8131 -0.00014203321 0.00033463258 -0.00079613665 3.5404428e-05 -2306.8131 0 905854 -2306.8131 -2306.8131 -0.00074692504 -0.00041524974 -0.0015240662 -0.00030145923 -2306.8131 0 Loop time of 1.32161 on 1 procs for 873 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.78272671 -2306.81310366 -2306.81310366 Force two-norm initial, final = 10.3602 1.79772e-06 Force max component initial, final = 9.98253 1.65296e-06 Final line search alpha, max atom move = 1 1.65296e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99285 | 0.99285 | 0.99285 | 0.0 | 75.12 Neigh | 0.17241 | 0.17241 | 0.17241 | 0.0 | 13.05 Comm | 0.049456 | 0.049456 | 0.049456 | 0.0 | 3.74 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.06 Other | | 0.106 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59449 ave 59449 max 59449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59449 Ave neighs/atom = 512.491 Neighbor list builds = 191 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905854 -2307.5232 -2307.5232 -3625.8297 826.643 -22.314595 -11681.818 -2307.5232 0 905900 -2307.5698 -2307.5698 403.74192 346.6466 1168.0055 -303.4264 -2307.5698 0 906000 -2307.5732 -2307.5732 -23.227148 -32.202911 -23.61506 -13.863472 -2307.5732 0 906100 -2307.5732 -2307.5732 -3.8187693 -9.5926382 23.60192 -25.46559 -2307.5732 0 906200 -2307.5732 -2307.5732 7.3261933 20.517126 12.868905 -11.407452 -2307.5732 0 906300 -2307.5732 -2307.5732 -0.26107894 -1.9312647 1.2473626 -0.099334708 -2307.5732 0 906400 -2307.5732 -2307.5732 -0.53789552 0.17327079 2.2942528 -4.0812101 -2307.5732 0 906500 -2307.5732 -2307.5732 -0.14875576 -0.18892616 -0.19954432 -0.057796791 -2307.5732 0 906600 -2307.5732 -2307.5732 -0.0069720872 -0.017089207 -0.009129296 0.0053022416 -2307.5732 0 906700 -2307.5732 -2307.5732 2.6861605e-06 -1.6005327e-06 1.1934292e-05 -2.2752773e-06 -2307.5732 0 906800 -2307.5732 -2307.5732 -3.2857234e-06 -4.1529514e-06 -2.8243521e-06 -2.8798669e-06 -2307.5732 0 906848 -2307.5732 -2307.5732 2.1180794e-08 1.866816e-08 1.9076604e-08 2.5797619e-08 -2307.5732 0 Loop time of 1.52266 on 1 procs for 994 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.52321402 -2307.57322922 -2307.57322922 Force two-norm initial, final = 13.1476 6.03878e-11 Force max component initial, final = 12.6695 2.79786e-11 Final line search alpha, max atom move = 1 2.79786e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1106 | 1.1106 | 1.1106 | 0.0 | 72.94 Neigh | 0.23134 | 0.23134 | 0.23134 | 0.0 | 15.19 Comm | 0.058779 | 0.058779 | 0.058779 | 0.0 | 3.86 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.06 Other | | 0.1209 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59441 ave 59441 max 59441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59441 Ave neighs/atom = 512.422 Neighbor list builds = 256 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906848 -2308.4465 -2308.4465 -4375.5482 948.54233 10.981496 -14086.168 -2308.4465 0 906900 -2308.5185 -2308.5185 -12.407501 92.482141 0.94717034 -130.65181 -2308.5185 0 907000 -2308.5211 -2308.5211 -6.5678997 38.573377 -39.020231 -19.256846 -2308.5211 0 907100 -2308.5211 -2308.5211 0.94347456 -6.0103297 6.2437058 2.5970476 -2308.5211 0 907200 -2308.5211 -2308.5211 -3.1095865 -1.0100829 -4.9125462 -3.4061303 -2308.5211 0 907300 -2308.5211 -2308.5211 -1.8853416 -2.5979317 -1.3570881 -1.7010049 -2308.5211 0 907400 -2308.5211 -2308.5211 0.0048915667 -0.034969146 0.065557559 -0.015913713 -2308.5211 0 907500 -2308.5211 -2308.5211 0.0030006737 0.001677355 0.0025481999 0.0047764663 -2308.5211 0 907600 -2308.5211 -2308.5211 -1.3043255e-05 9.8037248e-06 7.6706571e-06 -5.6604146e-05 -2308.5211 0 907625 -2308.5211 -2308.5211 8.7130798e-08 7.8585658e-08 1.3040168e-07 5.2405051e-08 -2308.5211 0 Loop time of 1.23074 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 = -2308.44650407 -2308.52113606 -2308.52113606 Force two-norm initial, final = 15.8561 2.19497e-10 Force max component initial, final = 15.2722 1.41332e-10 Final line search alpha, max atom move = 1 1.41332e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86985 | 0.86985 | 0.86985 | 0.0 | 70.68 Neigh | 0.21649 | 0.21649 | 0.21649 | 0.0 | 17.59 Comm | 0.048596 | 0.048596 | 0.048596 | 0.0 | 3.95 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.05 Other | | 0.09499 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59433 ave 59433 max 59433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59433 Ave neighs/atom = 512.353 Neighbor list builds = 239 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907625 -2309.5635 -2309.5635 -5218.0624 847.8974 3.7325583 -16505.817 -2309.5635 0 907700 -2309.666 -2309.666 -28.468999 -165.05978 -224.46415 304.11693 -2309.666 0 907800 -2309.6681 -2309.6681 74.346836 58.71935 187.587 -23.265842 -2309.6681 0 907900 -2309.6681 -2309.6681 31.316345 68.685969 21.571948 3.6911196 -2309.6681 0 908000 -2309.6682 -2309.6682 -4.5396264 -1.0302317 -0.87840243 -11.710245 -2309.6682 0 908100 -2309.6682 -2309.6682 0.85961072 16.188538 9.755213 -23.364919 -2309.6682 0 908200 -2309.6682 -2309.6682 -0.38864108 -0.049003659 1.0101663 -2.1270859 -2309.6682 0 908300 -2309.6682 -2309.6682 -0.21500188 -0.98671139 -0.15725794 0.49896368 -2309.6682 0 908400 -2309.6682 -2309.6682 0.024388354 0.049299801 0.078140186 -0.054274926 -2309.6682 0 908500 -2309.6682 -2309.6682 5.9551236e-06 5.7863126e-05 5.232504e-05 -9.2322796e-05 -2309.6682 0 908600 -2309.6682 -2309.6682 -1.0018247e-06 2.7788565e-06 -2.6290153e-06 -3.1553152e-06 -2309.6682 0 908693 -2309.6682 -2309.6682 2.2824604e-07 4.5644657e-08 3.6677559e-07 2.7231786e-07 -2309.6682 0 Loop time of 1.72913 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.56349993 -2309.66815677 -2309.66815677 Force two-norm initial, final = 18.5665 5.75177e-10 Force max component initial, final = 17.8886 3.9734e-10 Final line search alpha, max atom move = 1 3.9734e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.194 | 1.194 | 1.194 | 0.0 | 69.05 Neigh | 0.33374 | 0.33374 | 0.33374 | 0.0 | 19.30 Comm | 0.068297 | 0.068297 | 0.068297 | 0.0 | 3.95 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.05 Other | | 0.132 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59497 ave 59497 max 59497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59497 Ave neighs/atom = 512.905 Neighbor list builds = 342 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908693 -2310.883 -2310.883 -6053.7096 631.24077 28.692902 -18821.063 -2310.883 0 908700 -2310.9762 -2310.9762 400.5185 433.65236 -469.70575 1237.6089 -2310.9762 0 908800 -2311.0198 -2311.0198 -247.08295 373.3617 -754.98878 -359.62177 -2311.0198 0 908900 -2311.022 -2311.022 13.836807 7.905662 21.735601 11.869159 -2311.022 0 909000 -2311.0221 -2311.0221 20.397418 -6.3326193 34.313096 33.211777 -2311.0221 0 909100 -2311.0221 -2311.0221 -6.1745156 -3.139561 -10.241158 -5.1428283 -2311.0221 0 909200 -2311.0221 -2311.0221 -0.20400578 0.081065602 -0.47438373 -0.21869922 -2311.0221 0 909300 -2311.0221 -2311.0221 0.010732149 0.021093936 0.00075735801 0.010345152 -2311.0221 0 909400 -2311.0221 -2311.0221 -0.0054122016 -0.003612497 -0.0071393457 -0.005484762 -2311.0221 0 909440 -2311.0221 -2311.0221 -0.0036642593 -0.0023124838 -0.004798238 -0.003882056 -2311.0221 0 Loop time of 1.19006 on 1 procs for 747 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.88296376 -2311.02209912 -2311.02209912 Force two-norm initial, final = 21.1617 7.54779e-06 Force max component initial, final = 20.3884 5.19539e-06 Final line search alpha, max atom move = 1 5.19539e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8364 | 0.8364 | 0.8364 | 0.0 | 70.28 Neigh | 0.21333 | 0.21333 | 0.21333 | 0.0 | 17.93 Comm | 0.047444 | 0.047444 | 0.047444 | 0.0 | 3.99 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.06 Other | | 0.09205 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 236 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909440 -2312.4091 -2312.4091 -6892.8126 282.64557 134.55468 -21095.638 -2312.4091 0 909500 -2312.5767 -2312.5767 628.88287 628.78956 240.15765 1017.7014 -2312.5767 0 909600 -2312.5858 -2312.5858 48.035525 5.8759515 93.298063 44.932562 -2312.5858 0 909700 -2312.586 -2312.586 -30.530415 -99.971377 26.508047 -18.127913 -2312.586 0 909800 -2312.586 -2312.586 3.7700002 1.8417548 10.894157 -1.4259113 -2312.586 0 909900 -2312.586 -2312.586 1.5814926 2.8132752 1.1886037 0.742599 -2312.586 0 910000 -2312.586 -2312.586 0.26632575 -0.15090397 0.10977242 0.84010881 -2312.586 0 910100 -2312.586 -2312.586 -0.03899518 -0.61472397 0.44682826 0.050910165 -2312.586 0 910200 -2312.586 -2312.586 0.0041709568 0.023300629 -0.012197488 0.001409729 -2312.586 0 910230 -2312.586 -2312.586 0.022394607 0.023147978 0.019328661 0.024707182 -2312.586 0 Loop time of 1.27605 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.40905083 -2312.58603066 -2312.58603066 Force two-norm initial, final = 23.7057 4.24275e-05 Force max component initial, final = 22.8404 2.67513e-05 Final line search alpha, max atom move = 1 2.67513e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88789 | 0.88789 | 0.88789 | 0.0 | 69.58 Neigh | 0.23878 | 0.23878 | 0.23878 | 0.0 | 18.71 Comm | 0.051237 | 0.051237 | 0.051237 | 0.0 | 4.02 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.06 Other | | 0.09727 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 266 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910230 -2314.1339 -2314.1339 -7580.0443 -291.31308 256.58182 -22705.402 -2314.1339 0 910300 -2314.3391 -2314.3391 52.478281 -133.15342 266.993 23.595266 -2314.3391 0 910400 -2314.346 -2314.346 -67.254532 28.647885 -213.55454 -16.856939 -2314.346 0 910500 -2314.3462 -2314.3462 -9.0674194 -32.891092 -3.0050681 8.6939019 -2314.3462 0 910600 -2314.3462 -2314.3462 -4.1263755 -6.0994578 -2.0199833 -4.2596853 -2314.3462 0 910700 -2314.3462 -2314.3462 5.1865452 -6.8925467 24.972016 -2.5198335 -2314.3462 0 910800 -2314.3462 -2314.3462 0.30641533 0.18628449 0.14613061 0.58683088 -2314.3462 0 910900 -2314.3462 -2314.3462 -0.002515097 -0.012013948 0.03585683 -0.031388173 -2314.3462 0 911000 -2314.3462 -2314.3462 0.0003054174 -0.00017290938 0.00079172826 0.00029743331 -2314.3462 0 911037 -2314.3462 -2314.3462 -5.9620035e-05 -6.9424958e-05 -4.5131384e-05 -6.4303763e-05 -2314.3462 0 Loop time of 1.34465 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 = -2314.1339014 -2314.3461691 -2314.3461691 Force two-norm initial, final = 25.5405 1.14713e-07 Force max component initial, final = 24.569 7.50684e-08 Final line search alpha, max atom move = 1 7.50684e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90524 | 0.90524 | 0.90524 | 0.0 | 67.32 Neigh | 0.28562 | 0.28562 | 0.28562 | 0.0 | 21.24 Comm | 0.054348 | 0.054348 | 0.054348 | 0.0 | 4.04 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.05 Other | | 0.09857 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 316 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911037 -2316.0217 -2316.0217 -8015.1944 -922.79869 627.23676 -23750.021 -2316.0217 0 911100 -2316.2549 -2316.2549 -514.71512 1089.3538 -1662.0401 -971.45908 -2316.2549 0 911200 -2316.2601 -2316.2601 25.001796 38.074673 77.433878 -40.503162 -2316.2601 0 911300 -2316.2601 -2316.2601 -43.345098 -69.554361 -34.57169 -25.909241 -2316.2601 0 911400 -2316.2601 -2316.2601 4.8713196 4.212523 7.8866363 2.5147997 -2316.2601 0 911500 -2316.2601 -2316.2601 0.10748246 1.4655187 -1.5146085 0.37153714 -2316.2601 0 911600 -2316.2601 -2316.2601 0.20773439 0.37682439 0.12450353 0.12187525 -2316.2601 0 911636 -2316.2601 -2316.2601 0.27144049 0.021608795 0.26754399 0.52516868 -2316.2601 0 Loop time of 1.00918 on 1 procs for 599 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.02167488 -2316.26012753 -2316.26012753 Force two-norm initial, final = 26.7594 0.000645308 Force max component initial, final = 25.6833 0.000567957 Final line search alpha, max atom move = 1 0.000567957 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67325 | 0.67325 | 0.67325 | 0.0 | 66.71 Neigh | 0.22105 | 0.22105 | 0.22105 | 0.0 | 21.90 Comm | 0.041054 | 0.041054 | 0.041054 | 0.0 | 4.07 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.05 Other | | 0.07317 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 244 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911636 -2317.9939 -2317.9939 -8181.5746 -1896.1678 1124.8324 -23773.388 -2317.9939 0 911700 -2318.2309 -2318.2309 -273.05635 -3.939513 -319.93127 -495.29826 -2318.2309 0 911800 -2318.2389 -2318.2389 -38.650772 3.9254 -72.765315 -47.1124 -2318.2389 0 911900 -2318.239 -2318.239 -22.312868 -15.188506 -11.910221 -39.839877 -2318.239 0 912000 -2318.239 -2318.239 2.5188189 20.739524 -40.709142 27.526074 -2318.239 0 912100 -2318.239 -2318.239 -7.6406241 -8.4455455 0.60705776 -15.083385 -2318.239 0 912200 -2318.239 -2318.239 -0.86203022 0.12585598 -2.3916344 -0.32031218 -2318.239 0 912300 -2318.239 -2318.239 -0.1608384 0.065884078 0.058622621 -0.6070219 -2318.239 0 912400 -2318.239 -2318.239 -6.1123474e-06 -5.6520781e-06 -1.5363991e-06 -1.1148565e-05 -2318.239 0 912472 -2318.239 -2318.239 -5.3075415e-08 2.0910705e-08 -9.2700242e-08 -8.7436708e-08 -2318.239 0 Loop time of 1.37141 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 = -2317.99388218 -2318.2390321 -2318.2390321 Force two-norm initial, final = 26.8851 1.86231e-10 Force max component initial, final = 25.6922 1.00121e-10 Final line search alpha, max atom move = 1 1.00121e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94238 | 0.94238 | 0.94238 | 0.0 | 68.72 Neigh | 0.24484 | 0.24484 | 0.24484 | 0.0 | 17.85 Comm | 0.052987 | 0.052987 | 0.052987 | 0.0 | 3.86 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.05 Other | | 0.1303 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 271 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912472 -2319.9152 -2319.9152 -7808.9254 -3080.4524 1877.4684 -22223.792 -2319.9152 0 912500 -2320.1164 -2320.1164 -1460.6321 -438.10618 -3177.524 -766.26601 -2320.1164 0 912600 -2320.1318 -2320.1318 -16.789566 -75.661566 5.5448899 19.747977 -2320.1318 0 912700 -2320.132 -2320.132 -11.531953 95.047999 -125.79248 -3.8513818 -2320.132 0 912800 -2320.1321 -2320.1321 2.4613705 5.0480709 0.57205403 1.7639864 -2320.1321 0 912900 -2320.1321 -2320.1321 -0.16117154 0.75497688 -0.36115726 -0.87733423 -2320.1321 0 913000 -2320.1321 -2320.1321 -1.4119639 -1.857635 -2.0957796 -0.28247713 -2320.1321 0 913100 -2320.1321 -2320.1321 0.5146477 0.67903668 -0.22340979 1.0883162 -2320.1321 0 913200 -2320.1321 -2320.1321 0.69061393 0.40462989 1.1529822 0.51422968 -2320.1321 0 913300 -2320.1321 -2320.1321 0.012135277 0.25198398 -0.045944736 -0.16963341 -2320.1321 0 913400 -2320.1321 -2320.1321 -0.028396117 -0.034029651 0.10327603 -0.15443473 -2320.1321 0 913500 -2320.1321 -2320.1321 -0.010225416 -0.001091061 -0.012321075 -0.017264111 -2320.1321 0 913600 -2320.1321 -2320.1321 0.019551612 0.018131112 0.024136135 0.01638759 -2320.1321 0 913700 -2320.1321 -2320.1321 -1.7026653e-05 0.00017429959 -0.00011404168 -0.00011133786 -2320.1321 0 913800 -2320.1321 -2320.1321 -3.6353264e-07 -6.3057927e-07 -4.8327327e-07 2.3254613e-08 -2320.1321 0 913900 -2320.1321 -2320.1321 1.585154e-07 3.9329002e-08 8.1454439e-08 3.5476275e-07 -2320.1321 0 913954 -2320.1321 -2320.1321 1.5623032e-08 2.5254051e-08 6.5478771e-08 -4.3863727e-08 -2320.1321 0 Loop time of 2.17438 on 1 procs for 1482 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.91522082 -2320.13206992 -2320.13206992 Force two-norm initial, final = 25.3564 1.21316e-10 Force max component initial, final = 24.0023 7.06757e-11 Final line search alpha, max atom move = 1 7.06757e-11 Iterations, force evaluations = 1482 2964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6722 | 1.6722 | 1.6722 | 0.0 | 76.91 Neigh | 0.24006 | 0.24006 | 0.24006 | 0.0 | 11.04 Comm | 0.080084 | 0.080084 | 0.080084 | 0.0 | 3.68 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.06 Other | | 0.1804 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 266 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913954 -2321.5761 -2321.5761 -6775.3685 -4402.215 2860.7496 -18784.64 -2321.5761 0 914000 -2321.7215 -2321.7215 2052.1787 1248.3502 3224.1502 1684.0358 -2321.7215 0 914100 -2321.7287 -2321.7287 -107.8971 -92.896147 -261.78953 30.994382 -2321.7287 0 914200 -2321.7288 -2321.7288 35.653008 22.970863 61.999219 21.988942 -2321.7288 0 914300 -2321.7288 -2321.7288 -6.4700856 -5.5750957 23.877779 -37.71294 -2321.7288 0 914400 -2321.7288 -2321.7288 0.033750129 -0.018969863 0.28270346 -0.16248321 -2321.7288 0 914500 -2321.7288 -2321.7288 -0.04665502 -0.020100856 -0.071418977 -0.048445226 -2321.7288 0 914600 -2321.7288 -2321.7288 8.9564792e-06 -0.0017492241 0.00067720196 0.0010988916 -2321.7288 0 914700 -2321.7288 -2321.7288 3.4612002e-05 3.3498883e-05 3.5457018e-05 3.4880105e-05 -2321.7288 0 914722 -2321.7288 -2321.7288 4.7305029e-06 4.7424431e-06 4.9929036e-06 4.456162e-06 -2321.7288 0 Loop time of 1.26027 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 = -2321.57609515 -2321.72883387 -2321.72883387 Force two-norm initial, final = 21.9208 1.34834e-08 Force max component initial, final = 20.2764 5.38625e-09 Final line search alpha, max atom move = 1 5.38625e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86869 | 0.86869 | 0.86869 | 0.0 | 68.93 Neigh | 0.24679 | 0.24679 | 0.24679 | 0.0 | 19.58 Comm | 0.050124 | 0.050124 | 0.050124 | 0.0 | 3.98 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.05 Other | | 0.09383 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 274 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914722 -2322.7429 -2322.7429 -4838.5671 -5823.654 4146.1522 -12838.2 -2322.7429 0 914800 -2322.8123 -2322.8123 -95.216343 -120.59532 -35.766772 -129.28694 -2322.8123 0 914900 -2322.8139 -2322.8139 -30.83527 -140.35276 50.818541 -2.9715882 -2322.8139 0 915000 -2322.8139 -2322.8139 -4.811244 -2.0582287 0.33411386 -12.709617 -2322.8139 0 915100 -2322.8139 -2322.8139 -4.2934244 -4.7393615 -4.2564972 -3.8844146 -2322.8139 0 915200 -2322.8139 -2322.8139 8.1609086 9.5969645 5.3312763 9.5544851 -2322.8139 0 915300 -2322.8139 -2322.8139 1.351771 1.2754207 -0.98492682 3.7648192 -2322.8139 0 915400 -2322.8139 -2322.8139 0.24751173 0.037806348 0.77983639 -0.075107549 -2322.8139 0 915500 -2322.8139 -2322.8139 0.0085257992 0.095909959 -0.010986019 -0.059346543 -2322.8139 0 915600 -2322.8139 -2322.8139 0.00013782717 -7.4707982e-05 0.00058783238 -9.9642892e-05 -2322.8139 0 915678 -2322.8139 -2322.8139 3.8783594e-06 -1.3016193e-05 -1.2670603e-05 3.7321874e-05 -2322.8139 0 Loop time of 1.49415 on 1 procs for 956 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.74293436 -2322.81390318 -2322.81390318 Force two-norm initial, final = 16.4084 4.75692e-08 Force max component initial, final = 13.8514 4.0271e-08 Final line search alpha, max atom move = 1 4.0271e-08 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0822 | 1.0822 | 1.0822 | 0.0 | 72.43 Neigh | 0.2352 | 0.2352 | 0.2352 | 0.0 | 15.74 Comm | 0.058256 | 0.058256 | 0.058256 | 0.0 | 3.90 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.05 Other | | 0.1175 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 260 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915678 -2323.251 -2323.251 -1985.1781 -6036.7655 5416.8942 -5335.663 -2323.251 0 915700 -2323.263 -2323.263 396.19392 633.40203 -1184.9059 1740.0856 -2323.263 0 915800 -2323.2645 -2323.2645 -19.412464 -22.318068 -15.356142 -20.56318 -2323.2645 0 915900 -2323.2645 -2323.2645 0.34070988 3.6969243 3.5647349 -6.2395296 -2323.2645 0 916000 -2323.2645 -2323.2645 0.65009818 0.80170014 1.5054828 -0.35688842 -2323.2645 0 916100 -2323.2645 -2323.2645 -0.86056302 -2.8606844 -1.2041623 1.4831576 -2323.2645 0 916200 -2323.2645 -2323.2645 -0.047574751 -0.0098306701 -0.063663555 -0.069230028 -2323.2645 0 916300 -2323.2645 -2323.2645 -0.010999085 0.057311796 0.051503202 -0.14181225 -2323.2645 0 916395 -2323.2645 -2323.2645 0.10921044 -0.028276233 0.38436698 -0.028459411 -2323.2645 0 Loop time of 1.08173 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 = -2323.25099081 -2323.26451192 -2323.26451192 Force two-norm initial, final = 10.6245 0.000419001 Force max component initial, final = 6.51124 0.000414415 Final line search alpha, max atom move = 1 0.000414415 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80719 | 0.80719 | 0.80719 | 0.0 | 74.62 Neigh | 0.14435 | 0.14435 | 0.14435 | 0.0 | 13.34 Comm | 0.041291 | 0.041291 | 0.041291 | 0.0 | 3.82 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.06 Other | | 0.08812 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 160 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916395 -2323.1227 -2323.1227 645.81942 -6018.6871 6242.7359 1713.4095 -2323.1227 0 916400 -2323.125 -2323.125 -1047.249 -1244.2906 1402.6398 -3300.0961 -2323.125 0 916500 -2323.1256 -2323.1256 -4.2981217 2.7245495 -7.9293112 -7.6896033 -2323.1256 0 916600 -2323.1256 -2323.1256 -2.8729082 -6.1765915 -4.2483669 1.8062338 -2323.1256 0 916700 -2323.1256 -2323.1256 -0.64851119 -0.14142908 -1.2067628 -0.59734173 -2323.1256 0 916800 -2323.1256 -2323.1256 0.00016818047 -0.00067830874 0.003918778 -0.0027359278 -2323.1256 0 916900 -2323.1256 -2323.1256 -0.0034724534 -0.0040011709 -0.0024778086 -0.0039383809 -2323.1256 0 917000 -2323.1256 -2323.1256 9.3621971e-05 0.0036463798 -0.0028282781 -0.00053723579 -2323.1256 0 917100 -2323.1256 -2323.1256 -2.8909328e-05 -4.9684419e-05 -2.3054326e-05 -1.398924e-05 -2323.1256 0 917200 -2323.1256 -2323.1256 6.6079081e-08 -5.5650174e-08 1.4461067e-07 1.0927675e-07 -2323.1256 0 917219 -2323.1256 -2323.1256 -5.4086882e-08 -5.1150985e-08 -1.6521331e-07 5.4103651e-08 -2323.1256 0 Loop time of 1.16707 on 1 procs for 824 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.12266353 -2323.12563078 -2323.12563078 Force two-norm initial, final = 9.55044 2.04451e-10 Force max component initial, final = 6.73261 1.78137e-10 Final line search alpha, max atom move = 1 1.78137e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92618 | 0.92618 | 0.92618 | 0.0 | 79.36 Neigh | 0.096634 | 0.096634 | 0.096634 | 0.0 | 8.28 Comm | 0.04248 | 0.04248 | 0.04248 | 0.0 | 3.64 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.06 Other | | 0.1009 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917219 -2322.5531 -2322.5531 2614.9953 -5489.9434 6434.5736 6900.3555 -2322.5531 0 917300 -2322.5728 -2322.5728 -61.322556 -75.147049 -78.976806 -29.843813 -2322.5728 0 917400 -2322.5731 -2322.5731 -13.673932 -20.147306 -15.764757 -5.1097335 -2322.5731 0 917500 -2322.5731 -2322.5731 -5.2481169 -3.6483013 -6.9933964 -5.1026531 -2322.5731 0 917600 -2322.5731 -2322.5731 -0.84650114 3.9010333 -4.1403835 -2.3001532 -2322.5731 0 917700 -2322.5731 -2322.5731 -0.067077672 -0.91761249 1.3348675 -0.61848804 -2322.5731 0 917800 -2322.5731 -2322.5731 0.26028303 0.20691011 0.3018652 0.27207378 -2322.5731 0 917900 -2322.5731 -2322.5731 -0.099760777 -0.1955592 -0.0033695371 -0.1003536 -2322.5731 0 918000 -2322.5731 -2322.5731 -0.010321695 -0.038279101 0.038357622 -0.031043607 -2322.5731 0 918100 -2322.5731 -2322.5731 -0.003768697 0.0010888686 -0.0056842713 -0.0067106881 -2322.5731 0 918200 -2322.5731 -2322.5731 -0.0015296306 -0.0013117955 -0.0048664203 0.001589324 -2322.5731 0 918276 -2322.5731 -2322.5731 0.00015743936 0.00020273676 0.00013797468 0.00013160662 -2322.5731 0 Loop time of 1.56523 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.55308612 -2322.57307689 -2322.57307689 Force two-norm initial, final = 12.0012 4.36098e-07 Force max component initial, final = 7.4421 2.18743e-07 Final line search alpha, max atom move = 1 2.18743e-07 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1865 | 1.1865 | 1.1865 | 0.0 | 75.80 Neigh | 0.17952 | 0.17952 | 0.17952 | 0.0 | 11.47 Comm | 0.070547 | 0.070547 | 0.070547 | 0.0 | 4.51 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.06 Other | | 0.1276 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 200 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918276 -2321.7803 -2321.7803 3808.2135 -4445.5264 6088.9439 9781.223 -2321.7803 0 918300 -2321.8126 -2321.8126 -41.1363 89.866189 -53.279464 -159.99563 -2321.8126 0 918400 -2321.8167 -2321.8167 15.576121 43.853878 -44.924841 47.799327 -2321.8167 0 918500 -2321.8169 -2321.8169 -30.187285 -25.643313 -76.864512 11.945969 -2321.8169 0 918600 -2321.8169 -2321.8169 -7.8904402 -8.974194 0.51118036 -15.208307 -2321.8169 0 918700 -2321.8169 -2321.8169 0.035224052 -0.16245522 0.26752543 0.00060194575 -2321.8169 0 918800 -2321.8169 -2321.8169 -0.009521997 -0.0061183021 -0.0057771567 -0.016670532 -2321.8169 0 918900 -2321.8169 -2321.8169 0.0075366469 0.0061450838 0.0066823731 0.0097824838 -2321.8169 0 919000 -2321.8169 -2321.8169 -2.0836974e-05 5.3437413e-05 -0.0011345354 0.0010185871 -2321.8169 0 919100 -2321.8169 -2321.8169 -6.9800557e-07 -2.3854301e-06 -3.9046628e-06 4.1960762e-06 -2321.8169 0 919200 -2321.8169 -2321.8169 2.941186e-08 4.0747501e-08 -2.4327788e-08 7.1815868e-08 -2321.8169 0 919201 -2321.8169 -2321.8169 7.5035295e-09 1.9711422e-08 2.764505e-08 -2.4845884e-08 -2321.8169 0 Loop time of 1.40587 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.78031915 -2321.8168933 -2321.8168933 Force two-norm initial, final = 13.7095 6.26016e-11 Force max component initial, final = 10.5507 2.98218e-11 Final line search alpha, max atom move = 1 2.98218e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0389 | 1.0389 | 1.0389 | 0.0 | 73.90 Neigh | 0.19997 | 0.19997 | 0.19997 | 0.0 | 14.22 Comm | 0.05359 | 0.05359 | 0.05359 | 0.0 | 3.81 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.06 Other | | 0.1124 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59827 ave 59827 max 59827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59827 Ave neighs/atom = 515.75 Neighbor list builds = 222 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919201 -2320.9884 -2320.9884 4117.7415 -3628.8161 5375.6168 10606.424 -2320.9884 0 919300 -2321.0281 -2321.0281 -168.11713 -53.854907 -539.955 89.45851 -2321.0281 0 919400 -2321.0286 -2321.0286 1.4445116 9.5835029 -4.2100179 -1.0399503 -2321.0286 0 919500 -2321.0287 -2321.0287 4.3293144 4.3587321 14.636906 -6.0076947 -2321.0287 0 919600 -2321.0287 -2321.0287 -0.93883707 -0.012778888 -1.9472151 -0.85651718 -2321.0287 0 919700 -2321.0287 -2321.0287 -0.24073088 0.0094333448 -0.35063484 -0.38099115 -2321.0287 0 919719 -2321.0287 -2321.0287 0.17375145 -0.049557858 0.51094641 0.059865796 -2321.0287 0 Loop time of 0.830204 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.98840518 -2321.02865521 -2321.02865521 Force two-norm initial, final = 13.8396 0.000641837 Force max component initial, final = 11.4433 0.000551336 Final line search alpha, max atom move = 1 0.000551336 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58042 | 0.58042 | 0.58042 | 0.0 | 69.91 Neigh | 0.15339 | 0.15339 | 0.15339 | 0.0 | 18.48 Comm | 0.032896 | 0.032896 | 0.032896 | 0.0 | 3.96 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.05 Other | | 0.06296 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 170 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 : 919719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919719 -2320.2871 -2320.2871 3538.1829 -2897.4751 4250.0793 9261.9445 -2320.2871 0 919800 -2320.3187 -2320.3187 240.02547 514.61114 165.06397 40.401312 -2320.3187 0 919900 -2320.3191 -2320.3191 -8.4653684 -17.010697 -17.853305 9.4678973 -2320.3191 0 920000 -2320.3191 -2320.3191 -11.912178 -54.933131 23.060951 -3.8643544 -2320.3191 0 920100 -2320.3191 -2320.3191 1.40575 -0.016886852 1.6715871 2.5625497 -2320.3191 0 920200 -2320.3191 -2320.3191 0.74082425 1.2794206 1.054108 -0.11105585 -2320.3191 0 920300 -2320.3191 -2320.3191 0.7747502 1.3791721 -0.23446229 1.1795408 -2320.3191 0 920400 -2320.3191 -2320.3191 0.047921606 0.086111347 -0.03292179 0.090575261 -2320.3191 0 920488 -2320.3191 -2320.3191 0.0014023456 0.00098240262 0.0010447747 0.0021798595 -2320.3191 0 Loop time of 1.19933 on 1 procs for 769 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.28705729 -2320.31910655 -2320.31910655 Force two-norm initial, final = 11.8344 7.0341e-06 Force max component initial, final = 9.99509 2.35232e-06 Final line search alpha, max atom move = 1 2.35232e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86437 | 0.86437 | 0.86437 | 0.0 | 72.07 Neigh | 0.19368 | 0.19368 | 0.19368 | 0.0 | 16.15 Comm | 0.04666 | 0.04666 | 0.04666 | 0.0 | 3.89 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.06 Other | | 0.09381 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 214 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920488 -2319.7339 -2319.7339 2825.5513 -2071.4712 3156.257 7391.868 -2319.7339 0 920500 -2319.7502 -2319.7502 -716.62475 -413.78016 -1348.4927 -387.60138 -2319.7502 0 920600 -2319.7542 -2319.7542 -44.689762 -166.37568 -43.390861 75.697258 -2319.7542 0 920700 -2319.7543 -2319.7543 3.1992628 18.270978 -4.2140413 -4.459148 -2319.7543 0 920800 -2319.7543 -2319.7543 -14.553785 -15.764823 -20.18228 -7.7142532 -2319.7543 0 920900 -2319.7543 -2319.7543 0.21329364 0.22395071 0.31904411 0.096886106 -2319.7543 0 921000 -2319.7543 -2319.7543 -0.033104066 -0.040970013 -0.12257574 0.06423356 -2319.7543 0 921100 -2319.7543 -2319.7543 -0.003246554 -0.0012652902 -0.0013131214 -0.0071612504 -2319.7543 0 921189 -2319.7543 -2319.7543 0.00012507603 0.00042035462 7.684839e-05 -0.00012197492 -2319.7543 0 Loop time of 1.10034 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.73394929 -2319.75427075 -2319.75427075 Force two-norm initial, final = 9.28036 4.95771e-07 Force max component initial, final = 7.97866 4.53831e-07 Final line search alpha, max atom move = 1 4.53831e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78393 | 0.78393 | 0.78393 | 0.0 | 71.24 Neigh | 0.18705 | 0.18705 | 0.18705 | 0.0 | 17.00 Comm | 0.043173 | 0.043173 | 0.043173 | 0.0 | 3.92 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.05 Other | | 0.08545 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921189 -2319.3621 -2319.3621 1909.6685 -1269.9403 2006.6198 4992.3261 -2319.3621 0 921200 -2319.3696 -2319.3696 -353.63194 -424.01572 -476.42175 -160.45833 -2319.3696 0 921300 -2319.3714 -2319.3714 98.508934 123.91398 136.96554 34.647275 -2319.3714 0 921400 -2319.3715 -2319.3715 -9.7055264 -7.2227126 -15.805344 -6.0885229 -2319.3715 0 921500 -2319.3715 -2319.3715 0.87309681 -12.31161 4.2742607 10.656639 -2319.3715 0 921600 -2319.3715 -2319.3715 -0.023751226 -0.026649116 0.034771966 -0.079376529 -2319.3715 0 921700 -2319.3715 -2319.3715 0.0036776567 0.0083427053 -0.02269147 0.025381735 -2319.3715 0 921800 -2319.3715 -2319.3715 0.00032722702 0.0040011621 -0.0015392895 -0.0014801915 -2319.3715 0 921900 -2319.3715 -2319.3715 8.7625231e-05 0.00010184975 7.3960312e-05 8.7065635e-05 -2319.3715 0 921989 -2319.3715 -2319.3715 -1.9380568e-07 -5.7322246e-07 6.9289817e-08 -7.74844e-08 -2319.3715 0 Loop time of 1.17603 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.36213089 -2319.37150605 -2319.37150605 Force two-norm initial, final = 6.18744 8.83831e-10 Force max component initial, final = 5.38955 6.18927e-10 Final line search alpha, max atom move = 1 6.18927e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89373 | 0.89373 | 0.89373 | 0.0 | 76.00 Neigh | 0.1388 | 0.1388 | 0.1388 | 0.0 | 11.80 Comm | 0.044631 | 0.044631 | 0.044631 | 0.0 | 3.80 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.06 Other | | 0.09804 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 154 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921989 -2319.1871 -2319.1871 859.04133 -677.62362 912.03341 2342.7142 -2319.1871 0 922000 -2319.1888 -2319.1888 -161.34699 -345.88754 -120.96699 -17.186432 -2319.1888 0 922100 -2319.1892 -2319.1892 -12.522291 5.7789727 -26.247753 -17.098093 -2319.1892 0 922200 -2319.1892 -2319.1892 0.40772394 -0.10343268 0.12383711 1.2027674 -2319.1892 0 922300 -2319.1892 -2319.1892 0.83206359 0.02408632 0.5983656 1.8737388 -2319.1892 0 922400 -2319.1892 -2319.1892 -0.28284211 -1.1443991 -0.45462887 0.75050169 -2319.1892 0 922500 -2319.1892 -2319.1892 -0.03770172 -0.34746621 -0.19183132 0.42619238 -2319.1892 0 922600 -2319.1892 -2319.1892 0.0084368033 0.0029688315 -0.0055901166 0.027931695 -2319.1892 0 922700 -2319.1892 -2319.1892 -0.0031573185 0.0023293666 0.0059014056 -0.017702728 -2319.1892 0 922800 -2319.1892 -2319.1892 -8.5661348e-05 -0.00052695618 -0.00041854325 0.00068851539 -2319.1892 0 922900 -2319.1892 -2319.1892 9.9186708e-07 1.0576708e-06 9.847303e-07 9.3320008e-07 -2319.1892 0 922975 -2319.1892 -2319.1892 9.353837e-08 9.8472342e-09 1.0710004e-07 1.6366783e-07 -2319.1892 0 Loop time of 1.37393 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.18705836 -2319.18919335 -2319.18919335 Force two-norm initial, final = 2.91655 2.24961e-10 Force max component initial, final = 2.52941 1.76709e-10 Final line search alpha, max atom move = 1 1.76709e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.115 | 1.115 | 1.115 | 0.0 | 81.15 Neigh | 0.088037 | 0.088037 | 0.088037 | 0.0 | 6.41 Comm | 0.049325 | 0.049325 | 0.049325 | 0.0 | 3.59 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.06 Other | | 0.1205 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 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 : 922975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922975 -2319.2142 -2319.2142 -139.59 3.5421248 -121.2729 -301.03922 -2319.2142 0 923000 -2319.2142 -2319.2142 17.883929 6.6486135 34.236854 12.76632 -2319.2142 0 923100 -2319.2142 -2319.2142 0.15986784 -1.6257462 2.5546485 -0.4492988 -2319.2142 0 923200 -2319.2142 -2319.2142 -2.285752 -2.3663536 -2.4361735 -2.054729 -2319.2142 0 923300 -2319.2142 -2319.2142 0.20819613 0.65499949 -0.17953776 0.14912666 -2319.2142 0 923309 -2319.2142 -2319.2142 -0.029620853 0.059210955 -0.24522211 0.097148597 -2319.2142 0 Loop time of 0.480972 on 1 procs for 334 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21421959 -2319.21424965 -2319.21424965 Force two-norm initial, final = 0.361117 0.000328363 Force max component initial, final = 0.325047 0.000264777 Final line search alpha, max atom move = 1 0.000264777 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36754 | 0.36754 | 0.36754 | 0.0 | 76.42 Neigh | 0.053436 | 0.053436 | 0.053436 | 0.0 | 11.11 Comm | 0.018398 | 0.018398 | 0.018398 | 0.0 | 3.83 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.06 Other | | 0.04122 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 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 : 923309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923309 -2319.4415 -2319.4415 -1074.2686 736.59682 -1108.6094 -2850.7933 -2319.4415 0 923400 -2319.4446 -2319.4446 -65.922865 -114.26398 -46.521593 -36.983021 -2319.4446 0 923500 -2319.4447 -2319.4447 -2.3879433 -2.4156868 -3.4258098 -1.3223333 -2319.4447 0 923600 -2319.4447 -2319.4447 -2.4991293 -1.7921205 -0.77416251 -4.9311049 -2319.4447 0 923700 -2319.4447 -2319.4447 -0.22463161 0.15214289 -0.82068602 -0.0053517013 -2319.4447 0 923800 -2319.4447 -2319.4447 0.0033626704 0.055597438 -0.064079941 0.018570514 -2319.4447 0 923900 -2319.4447 -2319.4447 -0.073413961 -0.11020883 -0.17986787 0.06983482 -2319.4447 0 924000 -2319.4447 -2319.4447 -0.013722961 -0.042158762 0.012482424 -0.011492544 -2319.4447 0 924100 -2319.4447 -2319.4447 -1.6830126e-05 -1.8800508e-05 -1.4502593e-05 -1.7187278e-05 -2319.4447 0 924155 -2319.4447 -2319.4447 -2.4588637e-06 -1.4686983e-06 -4.1177785e-06 -1.7901144e-06 -2319.4447 0 Loop time of 1.18572 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 = -2319.44152529 -2319.44469526 -2319.44469526 Force two-norm initial, final = 3.52077 5.1434e-09 Force max component initial, final = 3.07812 4.44588e-09 Final line search alpha, max atom move = 1 4.44588e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92794 | 0.92794 | 0.92794 | 0.0 | 78.26 Neigh | 0.11043 | 0.11043 | 0.11043 | 0.0 | 9.31 Comm | 0.044092 | 0.044092 | 0.044092 | 0.0 | 3.72 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.06 Other | | 0.1024 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924155 -2319.8627 -2319.8627 -2047.2456 1381.0685 -2145.634 -5377.1715 -2319.8627 0 924200 -2319.8732 -2319.8732 479.4456 402.83536 596.61534 438.88611 -2319.8732 0 924300 -2319.8738 -2319.8738 -66.953333 15.884931 -125.31439 -91.430535 -2319.8738 0 924400 -2319.8739 -2319.8739 1.4215298 2.5049129 0.70058081 1.0590956 -2319.8739 0 924500 -2319.8739 -2319.8739 2.6254651 5.6621654 5.4623273 -3.2480975 -2319.8739 0 924600 -2319.8739 -2319.8739 0.1135078 -0.20022919 0.48261493 0.058137677 -2319.8739 0 924611 -2319.8739 -2319.8739 -0.36703967 -0.0063209581 -0.57298696 -0.52181109 -2319.8739 0 Loop time of 0.755329 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 = -2319.86273275 -2319.87385713 -2319.87385713 Force two-norm initial, final = 6.64985 0.00102535 Force max component initial, final = 5.80556 0.000618569 Final line search alpha, max atom move = 1 0.000618569 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50215 | 0.50215 | 0.50215 | 0.0 | 66.48 Neigh | 0.16533 | 0.16533 | 0.16533 | 0.0 | 21.89 Comm | 0.031299 | 0.031299 | 0.031299 | 0.0 | 4.14 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.05 Other | | 0.05605 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 186 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 : 924611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924611 -2320.4585 -2320.4585 -2721.7645 2169.54 -3064.0688 -7270.7646 -2320.4585 0 924700 -2320.4799 -2320.4799 9.0608889 11.541766 17.895698 -2.2547964 -2320.4799 0 924800 -2320.48 -2320.48 -23.208344 -9.667868 -45.671436 -14.285729 -2320.48 0 924900 -2320.48 -2320.48 -1.2503659 -1.6738019 -1.5004692 -0.57682644 -2320.48 0 925000 -2320.48 -2320.48 -0.09160711 -0.11441138 -0.12319353 -0.037216424 -2320.48 0 925100 -2320.48 -2320.48 -0.14214965 -0.24915505 -0.13430484 -0.04298905 -2320.48 0 925200 -2320.48 -2320.48 -0.09664954 -0.17644386 -0.21983128 0.10632652 -2320.48 0 925300 -2320.48 -2320.48 -0.095737288 -0.082615112 -0.071703878 -0.13289287 -2320.48 0 925400 -2320.48 -2320.48 0.0036608442 0.061812416 -0.074277302 0.023447418 -2320.48 0 925500 -2320.48 -2320.48 -7.3956204e-06 -5.4188369e-05 2.1581157e-05 1.0420351e-05 -2320.48 0 925600 -2320.48 -2320.48 3.4886414e-06 3.1145328e-05 -1.9481535e-05 -1.1978684e-06 -2320.48 0 925625 -2320.48 -2320.48 -1.3063384e-06 4.3641832e-06 -1.2090086e-05 3.8068881e-06 -2320.48 0 Loop time of 1.47574 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.4584511 -2320.48003597 -2320.48003597 Force two-norm initial, final = 9.15001 1.4538e-08 Force max component initial, final = 7.84898 1.30498e-08 Final line search alpha, max atom move = 1 1.30498e-08 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1136 | 1.1136 | 1.1136 | 0.0 | 75.46 Neigh | 0.18154 | 0.18154 | 0.18154 | 0.0 | 12.30 Comm | 0.056375 | 0.056375 | 0.056375 | 0.0 | 3.82 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.06 Other | | 0.1231 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 204 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925625 -2321.1878 -2321.1878 -3320.9141 2816.8306 -4000.2286 -8779.3442 -2321.1878 0 925700 -2321.2186 -2321.2186 -209.68262 -77.283112 -208.31975 -343.44501 -2321.2186 0 925800 -2321.2198 -2321.2198 -9.7886442 -8.3319515 -0.34173938 -20.692242 -2321.2198 0 925900 -2321.2198 -2321.2198 -29.518421 -5.6593938 -4.7119064 -78.183962 -2321.2198 0 926000 -2321.2198 -2321.2198 5.4847866 7.8944476 2.4044261 6.1554863 -2321.2198 0 926100 -2321.2198 -2321.2198 0.75831872 1.1073272 0.83634659 0.33128233 -2321.2198 0 926200 -2321.2198 -2321.2198 0.065542755 0.00060140518 -0.25393487 0.44996173 -2321.2198 0 926300 -2321.2198 -2321.2198 -0.0027931156 -0.0026704808 -0.0027724305 -0.0029364357 -2321.2198 0 926400 -2321.2198 -2321.2198 0.00026165524 0.00029778883 0.0002026281 0.0002845488 -2321.2198 0 926500 -2321.2198 -2321.2198 5.2936133e-07 5.4496163e-07 8.8021619e-07 1.6290617e-07 -2321.2198 0 926531 -2321.2198 -2321.2198 -2.3825787e-08 -3.1570768e-08 -2.5876816e-08 -1.4029776e-08 -2321.2198 0 Loop time of 1.36949 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.18776006 -2321.21981234 -2321.21981234 Force two-norm initial, final = 11.2267 9.7272e-11 Force max component initial, final = 9.47588 3.40645e-11 Final line search alpha, max atom move = 1 3.40645e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99652 | 0.99652 | 0.99652 | 0.0 | 72.77 Neigh | 0.20827 | 0.20827 | 0.20827 | 0.0 | 15.21 Comm | 0.053474 | 0.053474 | 0.053474 | 0.0 | 3.90 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.06 Other | | 0.1103 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 232 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926531 -2321.9813 -2321.9813 -3685.3419 3529.8951 -4879.2635 -9706.6573 -2321.9813 0 926600 -2322.0183 -2322.0183 -27.285438 -9.4792548 4.3182435 -76.695303 -2322.0183 0 926700 -2322.0193 -2322.0193 -14.104712 -18.786404 3.572206 -27.099939 -2322.0193 0 926800 -2322.0193 -2322.0193 4.2626633 2.2294284 10.41777 0.14079155 -2322.0193 0 926900 -2322.0193 -2322.0193 20.898598 20.493695 21.721459 20.480641 -2322.0193 0 927000 -2322.0193 -2322.0193 -0.37020104 -0.28810896 -0.41301314 -0.40948103 -2322.0193 0 927100 -2322.0193 -2322.0193 -1.0621077 -1.3246925 -0.55820429 -1.3034262 -2322.0193 0 927200 -2322.0193 -2322.0193 -0.0074609765 -0.0049250814 -0.011025061 -0.0064327869 -2322.0193 0 927300 -2322.0193 -2322.0193 1.8858452e-05 6.9122103e-06 1.0930374e-05 3.8732773e-05 -2322.0193 0 927347 -2322.0193 -2322.0193 3.2669015e-08 2.6585446e-08 8.2410967e-08 -1.0989367e-08 -2322.0193 0 Loop time of 1.24493 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 = -2321.98132247 -2322.01930501 -2322.01930501 Force two-norm initial, final = 12.7139 1.91666e-10 Force max component initial, final = 10.4746 8.89196e-11 Final line search alpha, max atom move = 1 8.89196e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90239 | 0.90239 | 0.90239 | 0.0 | 72.49 Neigh | 0.19249 | 0.19249 | 0.19249 | 0.0 | 15.46 Comm | 0.048838 | 0.048838 | 0.048838 | 0.0 | 3.92 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.05 Other | | 0.1004 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 216 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 : 927347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927347 -2322.7219 -2322.7219 -3276.5712 4370.629 -5623.6974 -8576.6453 -2322.7219 0 927400 -2322.7524 -2322.7524 -62.083378 227.9886 28.366489 -442.60522 -2322.7524 0 927500 -2322.7538 -2322.7538 -1.5488332 0.012834012 2.4426864 -7.10202 -2322.7538 0 927600 -2322.7539 -2322.7539 2.8611553 -4.5212409 0.86813337 12.236573 -2322.7539 0 927700 -2322.7539 -2322.7539 -0.12668572 -0.76183917 -0.65265811 1.0344401 -2322.7539 0 927800 -2322.7539 -2322.7539 0.54692637 3.8102757 -1.4968331 -0.67266352 -2322.7539 0 927900 -2322.7539 -2322.7539 -0.32317145 -0.48086352 -0.64598643 0.1573356 -2322.7539 0 928000 -2322.7539 -2322.7539 -0.023062996 -0.062152058 -0.0069769418 -5.9986802e-05 -2322.7539 0 928100 -2322.7539 -2322.7539 -0.0046579911 0.0067725511 -0.017839149 -0.0029073751 -2322.7539 0 928200 -2322.7539 -2322.7539 7.3188618e-07 -5.5241692e-06 2.6730176e-06 5.0468101e-06 -2322.7539 0 928255 -2322.7539 -2322.7539 4.178196e-08 1.1573124e-07 4.4896847e-08 -3.5282205e-08 -2322.7539 0 Loop time of 1.34154 on 1 procs for 908 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.72188999 -2322.75385541 -2322.75385541 Force two-norm initial, final = 12.3636 1.95408e-10 Force max component initial, final = 9.25303 1.24806e-10 Final line search alpha, max atom move = 1 1.24806e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99853 | 0.99853 | 0.99853 | 0.0 | 74.43 Neigh | 0.17836 | 0.17836 | 0.17836 | 0.0 | 13.29 Comm | 0.05221 | 0.05221 | 0.05221 | 0.0 | 3.89 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.06 Other | | 0.1115 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 200 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928255 -2323.2277 -2323.2277 -2166.7711 5307.7449 -6066.774 -5741.2841 -2323.2277 0 928300 -2323.2423 -2323.2423 -2.1968389 -79.708281 -19.609598 92.727361 -2323.2423 0 928400 -2323.243 -2323.243 -510.56016 -445.32248 -597.39092 -488.96707 -2323.243 0 928500 -2323.2431 -2323.2431 -2.1941359 -3.3261813 -0.12273124 -3.1334952 -2323.2431 0 928600 -2323.2431 -2323.2431 -5.1315515 -4.9709373 0.17743577 -10.601153 -2323.2431 0 928700 -2323.2431 -2323.2431 0.62963637 -0.30627862 2.1992159 -0.0040281472 -2323.2431 0 928800 -2323.2431 -2323.2431 0.22400115 0.27926507 0.2222392 0.17049918 -2323.2431 0 928900 -2323.2431 -2323.2431 0.13468821 0.24010469 0.18035039 -0.016390448 -2323.2431 0 929000 -2323.2431 -2323.2431 -0.030870239 -0.070291854 -0.0077592588 -0.014559604 -2323.2431 0 929010 -2323.2431 -2323.2431 -0.13798623 0.048864085 -0.33463002 -0.12819275 -2323.2431 0 Loop time of 1.10551 on 1 procs for 755 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.22773804 -2323.24307048 -2323.24307048 Force two-norm initial, final = 10.8477 0.000401135 Force max component initial, final = 6.54391 0.000360983 Final line search alpha, max atom move = 1 0.000360983 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82823 | 0.82823 | 0.82823 | 0.0 | 74.92 Neigh | 0.1405 | 0.1405 | 0.1405 | 0.0 | 12.71 Comm | 0.043319 | 0.043319 | 0.043319 | 0.0 | 3.92 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.06 Other | | 0.09269 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 156 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929010 -2323.276 -2323.276 -148.73351 6043.7488 -6092.3304 -397.61891 -2323.276 0 929100 -2323.2778 -2323.2778 2.0775867 -3.4239494 -7.6308923 17.287602 -2323.2778 0 929200 -2323.2778 -2323.2778 -2.081694 -1.181584 -3.0820323 -1.9814659 -2323.2778 0 929300 -2323.2778 -2323.2778 0.16588121 0.17541876 0.072551912 0.24967294 -2323.2778 0 929400 -2323.2778 -2323.2778 4.1999183e-05 -0.00052748192 0.0001605565 0.00049292297 -2323.2778 0 929500 -2323.2778 -2323.2778 1.1873552e-06 2.8576865e-06 3.3045439e-06 -2.6001649e-06 -2323.2778 0 929578 -2323.2778 -2323.2778 -1.9973133e-06 -1.598381e-06 -2.9812693e-06 -1.4122896e-06 -2323.2778 0 Loop time of 0.767411 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 = -2323.27596482 -2323.2778238 -2323.2778238 Force two-norm initial, final = 9.26621 4.0041e-09 Force max component initial, final = 6.57064 3.21617e-09 Final line search alpha, max atom move = 1 3.21617e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61946 | 0.61946 | 0.61946 | 0.0 | 80.72 Neigh | 0.049721 | 0.049721 | 0.049721 | 0.0 | 6.48 Comm | 0.028341 | 0.028341 | 0.028341 | 0.0 | 3.69 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.06 Other | | 0.06933 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 929578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929578 -2322.678 -2322.678 2712.2316 6408.3449 -5567.4171 7295.7671 -2322.678 0 929600 -2322.6977 -2322.6977 133.18418 -53.182994 599.92774 -147.1922 -2322.6977 0 929700 -2322.7002 -2322.7002 -72.505715 -73.58399 -162.10439 18.171239 -2322.7002 0 929800 -2322.7002 -2322.7002 6.9035258 5.2950566 8.7384612 6.6770597 -2322.7002 0 929900 -2322.7002 -2322.7002 0.33127333 0.92845021 -0.21162579 0.27699557 -2322.7002 0 930000 -2322.7002 -2322.7002 -1.0532507 -1.8510482 0.38944114 -1.698145 -2322.7002 0 930100 -2322.7002 -2322.7002 0.36860695 -0.44019242 0.54856428 0.99744898 -2322.7002 0 930200 -2322.7002 -2322.7002 0.32095372 0.44314979 0.8133337 -0.29362232 -2322.7002 0 930300 -2322.7002 -2322.7002 -0.0014175744 -0.00828999 -0.0070621365 0.011099403 -2322.7002 0 930365 -2322.7002 -2322.7002 -0.0041106273 -0.0023366772 -0.0069692213 -0.0030259833 -2322.7002 0 Loop time of 1.13761 on 1 procs for 787 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.67801345 -2322.70022176 -2322.70022176 Force two-norm initial, final = 12.3209 1.28697e-05 Force max component initial, final = 7.86848 7.51946e-06 Final line search alpha, max atom move = 1 7.51946e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85543 | 0.85543 | 0.85543 | 0.0 | 75.20 Neigh | 0.14222 | 0.14222 | 0.14222 | 0.0 | 12.50 Comm | 0.043742 | 0.043742 | 0.043742 | 0.0 | 3.85 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.06 Other | | 0.0954 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 160 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930365 -2321.4026 -2321.4026 5898.0377 6200.8951 -4527.2181 16020.436 -2321.4026 0 930400 -2321.4893 -2321.4893 1886.2445 2103.6478 2282.2762 1272.8095 -2321.4893 0 930500 -2321.497 -2321.497 45.776281 -7.3373634 -76.087691 220.7539 -2321.497 0 930600 -2321.4972 -2321.4972 3.3697481 4.3314808 3.0926183 2.6851451 -2321.4972 0 930700 -2321.4972 -2321.4972 3.6835263 10.773853 -3.5630789 3.839805 -2321.4972 0 930800 -2321.4972 -2321.4972 0.23371402 0.19519512 0.23668146 0.26926548 -2321.4972 0 930900 -2321.4972 -2321.4972 0.23264211 0.70867907 0.2634029 -0.27415564 -2321.4972 0 931000 -2321.4972 -2321.4972 0.013180065 -0.10737339 -0.11370178 0.26061536 -2321.4972 0 931100 -2321.4972 -2321.4972 0.14101728 0.091437458 -0.057527167 0.38914155 -2321.4972 0 931200 -2321.4972 -2321.4972 1.7381929e-07 -0.00029910148 8.7353438e-05 0.0002122695 -2321.4972 0 931300 -2321.4972 -2321.4972 -1.8630622e-05 3.8184398e-05 -4.5911611e-05 -4.8164652e-05 -2321.4972 0 931400 -2321.4972 -2321.4972 -5.7725295e-07 -7.9913806e-07 -2.5424847e-07 -6.7837232e-07 -2321.4972 0 Loop time of 1.49361 on 1 procs for 1035 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.40257756 -2321.49716849 -2321.49716849 Force two-norm initial, final = 19.9042 1.26234e-09 Force max component initial, final = 17.2806 8.62191e-10 Final line search alpha, max atom move = 1 8.62191e-10 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1305 | 1.1305 | 1.1305 | 0.0 | 75.69 Neigh | 0.17904 | 0.17904 | 0.17904 | 0.0 | 11.99 Comm | 0.05734 | 0.05734 | 0.05734 | 0.0 | 3.84 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.06 Other | | 0.1257 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 202 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931400 -2319.6236 -2319.6236 8495.334 5160.3904 -3336.2405 23661.852 -2319.6236 0 931500 -2319.8142 -2319.8142 -158.76549 391.08533 -724.52873 -142.85305 -2319.8142 0 931600 -2319.8163 -2319.8163 161.39228 294.89545 113.6033 75.67811 -2319.8163 0 931700 -2319.8164 -2319.8164 -24.860558 -71.022493 72.019904 -75.579086 -2319.8164 0 931800 -2319.8164 -2319.8164 10.834967 26.896439 11.727073 -6.1186102 -2319.8164 0 931900 -2319.8164 -2319.8164 -3.0585501 -0.017499005 -5.2763814 -3.88177 -2319.8164 0 932000 -2319.8164 -2319.8164 -0.98988683 -0.45431714 -0.25078537 -2.264558 -2319.8164 0 932100 -2319.8164 -2319.8164 0.26959139 0.80817981 -0.21086988 0.21146426 -2319.8164 0 932200 -2319.8164 -2319.8164 -0.0018431252 -0.012675276 -0.0038058626 0.010951763 -2319.8164 0 932300 -2319.8164 -2319.8164 -0.00037534454 -0.00034386964 -0.000226374 -0.00055578997 -2319.8164 0 932368 -2319.8164 -2319.8164 -1.5853849e-05 -2.6162105e-05 -3.9932766e-06 -1.7406167e-05 -2319.8164 0 Loop time of 1.50931 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.6236307 -2319.81640777 -2319.81640777 Force two-norm initial, final = 27.526 4.19209e-08 Force max component initial, final = 25.5314 2.82432e-08 Final line search alpha, max atom move = 1 2.82432e-08 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0548 | 1.0548 | 1.0548 | 0.0 | 69.89 Neigh | 0.27455 | 0.27455 | 0.27455 | 0.0 | 18.19 Comm | 0.060808 | 0.060808 | 0.060808 | 0.0 | 4.03 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.05 Other | | 0.1181 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 310 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932368 -2317.6165 -2317.6165 10052.754 3748.4721 -2207.6157 28617.406 -2317.6165 0 932400 -2317.8659 -2317.8659 1506.5477 2265.4379 544.04028 1710.165 -2317.8659 0 932500 -2317.881 -2317.881 -106.49161 -170.14605 -92.070491 -57.258296 -2317.881 0 932600 -2317.8821 -2317.8821 -14.470594 -47.332243 55.814032 -51.893571 -2317.8821 0 932700 -2317.8822 -2317.8822 -0.97638648 -5.0974909 2.7752389 -0.60690744 -2317.8822 0 932800 -2317.8822 -2317.8822 -8.6235738 -2.9043173 -3.755836 -19.210568 -2317.8822 0 932900 -2317.8822 -2317.8822 -0.35848017 -0.26675822 -0.29444811 -0.51423419 -2317.8822 0 933000 -2317.8822 -2317.8822 1.9929045 2.5703634 -1.7678833 5.1762335 -2317.8822 0 933100 -2317.8822 -2317.8822 -0.007074845 -0.015432114 -0.022380413 0.016587992 -2317.8822 0 933138 -2317.8822 -2317.8822 0.10532345 0.067938111 0.15840539 0.089626844 -2317.8822 0 Loop time of 1.24536 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.61648905 -2317.88218619 -2317.88218619 Force two-norm initial, final = 32.6238 0.000210303 Force max component initial, final = 30.8934 0.000171108 Final line search alpha, max atom move = 1 0.000171108 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83831 | 0.83831 | 0.83831 | 0.0 | 67.31 Neigh | 0.26075 | 0.26075 | 0.26075 | 0.0 | 20.94 Comm | 0.051139 | 0.051139 | 0.051139 | 0.0 | 4.11 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.05 Other | | 0.09437 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 294 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933138 -2315.6046 -2315.6046 10621.943 2425.2892 -1319.5671 30760.107 -2315.6046 0 933200 -2315.8874 -2315.8874 -843.31085 -3066.4409 125.62615 410.88224 -2315.8874 0 933300 -2315.8981 -2315.8981 -88.853665 -110.66426 -90.797368 -65.099371 -2315.8981 0 933400 -2315.8987 -2315.8987 -9.1506548 -3.7089006 -36.216128 12.473064 -2315.8987 0 933500 -2315.8987 -2315.8987 3.336572 5.4741632 6.2476023 -1.7120497 -2315.8987 0 933600 -2315.8987 -2315.8987 4.2367275 4.1582523 2.9936803 5.5582499 -2315.8987 0 933700 -2315.8987 -2315.8987 -0.48371387 -0.3887077 -0.887772 -0.17466191 -2315.8987 0 933787 -2315.8987 -2315.8987 -0.10211506 -0.12341284 0.18660529 -0.36953762 -2315.8987 0 Loop time of 1.09288 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 = -2315.60458725 -2315.89874803 -2315.89874803 Force two-norm initial, final = 34.7865 0.000481523 Force max component initial, final = 33.2258 0.000399124 Final line search alpha, max atom move = 1 0.000399124 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70367 | 0.70367 | 0.70367 | 0.0 | 64.39 Neigh | 0.2628 | 0.2628 | 0.2628 | 0.0 | 24.05 Comm | 0.046162 | 0.046162 | 0.046162 | 0.0 | 4.22 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.05 Other | | 0.07957 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 295 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933787 -2313.7261 -2313.7261 10076.532 859.05435 -754.65925 30125.201 -2313.7261 0 933800 -2313.9546 -2313.9546 -2746.3232 -1541.2264 -9451.5067 2753.7635 -2313.9546 0 933900 -2314.0026 -2314.0026 558.15726 372.05774 863.4574 438.95664 -2314.0026 0 934000 -2314.004 -2314.004 -130.11346 -194.3435 -144.48043 -51.516454 -2314.004 0 934100 -2314.0041 -2314.0041 -3.7324065 -2.7607724 -6.1799079 -2.2565393 -2314.0041 0 934200 -2314.0041 -2314.0041 -4.2710271 -5.6807069 -5.5692013 -1.563173 -2314.0041 0 934300 -2314.0041 -2314.0041 -0.0058682921 -0.14256801 0.14409007 -0.019126939 -2314.0041 0 934400 -2314.0041 -2314.0041 -0.062901529 -0.012885902 -0.11412937 -0.061689319 -2314.0041 0 934500 -2314.0041 -2314.0041 7.8365537e-06 -0.00046975611 0.0015138871 -0.0010206213 -2314.0041 0 934597 -2314.0041 -2314.0041 1.1673872e-07 -2.8299708e-07 1.1380328e-06 -5.0481959e-07 -2314.0041 0 Loop time of 1.24209 on 1 procs for 810 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.72609375 -2314.00406986 -2314.00406986 Force two-norm initial, final = 33.9563 1.40392e-09 Force max component initial, final = 32.5608 1.23076e-09 Final line search alpha, max atom move = 1 1.23076e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88203 | 0.88203 | 0.88203 | 0.0 | 71.01 Neigh | 0.20793 | 0.20793 | 0.20793 | 0.0 | 16.74 Comm | 0.050297 | 0.050297 | 0.050297 | 0.0 | 4.05 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.05 Other | | 0.101 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 235 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934597 -2312.0339 -2312.0339 9290.4361 9.4390074 -384.57695 28246.446 -2312.0339 0 934600 -2312.0695 -2312.0695 10990.028 4095.2095 2709.0567 26165.817 -2312.0695 0 934700 -2312.2737 -2312.2737 -37.001971 -579.922 786.39154 -317.47545 -2312.2737 0 934800 -2312.2752 -2312.2752 -47.264274 -100.5617 -48.8236 7.5924824 -2312.2752 0 934900 -2312.2752 -2312.2752 -30.880897 -80.915238 30.70748 -42.434932 -2312.2752 0 935000 -2312.2752 -2312.2752 -2.2607204 -0.42192135 -2.8311728 -3.529067 -2312.2752 0 935100 -2312.2752 -2312.2752 0.23122495 0.1634321 0.22740501 0.30283774 -2312.2752 0 935200 -2312.2752 -2312.2752 -1.4519108 -1.1607035 -1.564703 -1.6303261 -2312.2752 0 935300 -2312.2752 -2312.2752 -0.06249656 -0.072321543 -0.16337278 0.048204649 -2312.2752 0 935400 -2312.2752 -2312.2752 0.0051885668 -0.0067198684 -0.0011903563 0.023475925 -2312.2752 0 935500 -2312.2752 -2312.2752 0.00067404799 0.00072216553 0.00044881267 0.00085116578 -2312.2752 0 935548 -2312.2752 -2312.2752 -0.0021428554 -0.003042572 -0.0015724057 -0.0018135885 -2312.2752 0 Loop time of 1.42044 on 1 procs for 951 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.03394425 -2312.27523572 -2312.27523572 Force two-norm initial, final = 31.7956 4.24907e-06 Force max component initial, final = 30.5496 3.29301e-06 Final line search alpha, max atom move = 1 3.29301e-06 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0321 | 1.0321 | 1.0321 | 0.0 | 72.66 Neigh | 0.21377 | 0.21377 | 0.21377 | 0.0 | 15.05 Comm | 0.056539 | 0.056539 | 0.056539 | 0.0 | 3.98 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.06 Other | | 0.117 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 241 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935548 -2310.5518 -2310.5518 8323.6831 -462.43233 -149.33819 25582.82 -2310.5518 0 935600 -2310.743 -2310.743 -11.622509 128.25119 498.79287 -661.91159 -2310.743 0 935700 -2310.7487 -2310.7487 -160.31518 -88.635016 -316.53311 -75.777419 -2310.7487 0 935800 -2310.7488 -2310.7488 -12.939153 16.769034 -16.148164 -39.43833 -2310.7488 0 935900 -2310.7488 -2310.7488 6.3512292 -9.5432416 14.858602 13.738328 -2310.7488 0 936000 -2310.7488 -2310.7488 -0.40881829 -1.2904222 -0.314451 0.37841835 -2310.7488 0 936100 -2310.7488 -2310.7488 2.3329618 -0.0015210235 0.83726326 6.1631431 -2310.7488 0 936200 -2310.7488 -2310.7488 0.26184003 0.17120331 -0.5213251 1.1356419 -2310.7488 0 936300 -2310.7488 -2310.7488 -0.58888793 -1.1451346 -0.5058224 -0.1157068 -2310.7488 0 936400 -2310.7488 -2310.7488 0.0015983236 0.0022124369 0.00085577736 0.0017267565 -2310.7488 0 936500 -2310.7488 -2310.7488 4.1294679e-05 2.9197961e-05 3.1709378e-05 6.2976697e-05 -2310.7488 0 936600 -2310.7488 -2310.7488 -7.6100514e-06 -3.9834183e-06 -9.1048248e-06 -9.7419111e-06 -2310.7488 0 936640 -2310.7488 -2310.7488 -3.5282501e-08 -9.3758475e-08 -2.1935896e-08 9.8468698e-09 -2310.7488 0 Loop time of 1.63215 on 1 procs for 1092 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.55182528 -2310.74879265 -2310.74879265 Force two-norm initial, final = 28.7753 2.17531e-10 Force max component initial, final = 27.6857 1.01532e-10 Final line search alpha, max atom move = 1 1.01532e-10 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1958 | 1.1958 | 1.1958 | 0.0 | 73.27 Neigh | 0.23619 | 0.23619 | 0.23619 | 0.0 | 14.47 Comm | 0.064357 | 0.064357 | 0.064357 | 0.0 | 3.94 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.06 Other | | 0.1346 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 265 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936640 -2310.7492 -2310.7492 -2.049966 -0.48569951 0.74665262 -6.4108512 -2310.7492 0 936700 -2310.7492 -2310.7492 -0.0094131754 0.036787628 -0.013178435 -0.051848719 -2310.7492 0 936738 -2310.7492 -2310.7492 -0.0074936957 0.031539302 -0.013377096 -0.040643293 -2310.7492 0 Loop time of 0.12382 on 1 procs for 98 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.74921493 -2310.74921494 -2310.74921494 Force two-norm initial, final = 0.00727139 5.8199e-05 Force max component initial, final = 0.00694182 4.40095e-05 Final line search alpha, max atom move = 1 4.40095e-05 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10754 | 0.10754 | 0.10754 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042961 | 0.0042961 | 0.0042961 | 0.0 | 3.47 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.07 Other | | 0.01189 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936738 -2309.2829 -2309.2829 7203.9858 -797.25932 -42.161099 22451.378 -2309.2829 0 936800 -2309.4308 -2309.4308 -1735.2532 -45.114819 -2584.1532 -2576.4915 -2309.4308 0 936900 -2309.4344 -2309.4344 -22.929504 -36.953221 -9.5049486 -22.330344 -2309.4344 0 937000 -2309.4344 -2309.4344 -5.2512896 -9.3876593 16.371305 -22.737514 -2309.4344 0 937100 -2309.4344 -2309.4344 -8.2732419 5.0608566 -18.02561 -11.854972 -2309.4344 0 937200 -2309.4344 -2309.4344 0.34675912 0.26153137 0.75066362 0.028082358 -2309.4344 0 937300 -2309.4344 -2309.4344 0.62937306 0.31043949 1.6059766 -0.028296873 -2309.4344 0 937400 -2309.4344 -2309.4344 0.28307452 0.289356 0.16651418 0.39335337 -2309.4344 0 937500 -2309.4344 -2309.4344 -0.096637708 0.029374533 -0.16414701 -0.15514064 -2309.4344 0 937600 -2309.4344 -2309.4344 0.03119242 0.10783651 0.0060849097 -0.020344162 -2309.4344 0 937623 -2309.4344 -2309.4344 -0.0012364646 -0.0037380114 -0.0083330874 0.008361705 -2309.4344 0 Loop time of 1.32431 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.28288071 -2309.43440699 -2309.43440699 Force two-norm initial, final = 25.2472 2.43418e-05 Force max component initial, final = 24.3109 9.05419e-06 Final line search alpha, max atom move = 1 9.05419e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96687 | 0.96687 | 0.96687 | 0.0 | 73.01 Neigh | 0.19423 | 0.19423 | 0.19423 | 0.0 | 14.67 Comm | 0.052357 | 0.052357 | 0.052357 | 0.0 | 3.95 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.06 Other | | 0.1099 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 Neighbor list builds = 218 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937623 -2308.2152 -2308.2152 6041.4363 -1026.1818 69.696101 19080.795 -2308.2152 0 937700 -2308.324 -2308.324 737.40453 1006.3654 345.72848 860.1197 -2308.324 0 937800 -2308.3259 -2308.3259 1.0863107 -55.003916 54.449056 3.8137915 -2308.3259 0 937900 -2308.326 -2308.326 7.5298176 21.00291 -3.8239499 5.4104926 -2308.326 0 938000 -2308.326 -2308.326 -15.345152 -11.124 -25.483379 -9.4280779 -2308.326 0 938100 -2308.326 -2308.326 -0.25208528 0.10287687 -3.6786379 2.8195052 -2308.326 0 938200 -2308.326 -2308.326 0.0061048765 0.0090862794 0.0068662107 0.0023621394 -2308.326 0 938300 -2308.326 -2308.326 0.0069968872 0.01126447 0.017039724 -0.0073135318 -2308.326 0 938400 -2308.326 -2308.326 2.5362747e-07 1.1287486e-05 1.4562479e-05 -2.5089083e-05 -2308.326 0 938500 -2308.326 -2308.326 2.2110817e-09 -3.9229626e-08 1.1206577e-07 -6.6202899e-08 -2308.326 0 938555 -2308.326 -2308.326 -8.8381925e-08 -4.9822822e-08 -3.2686178e-07 1.1153883e-07 -2308.326 0 Loop time of 1.38815 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.21515612 -2308.32597221 -2308.32597221 Force two-norm initial, final = 21.4692 3.84547e-10 Force max component initial, final = 20.6718 3.54257e-10 Final line search alpha, max atom move = 1 3.54257e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0209 | 1.0209 | 1.0209 | 0.0 | 73.54 Neigh | 0.19858 | 0.19858 | 0.19858 | 0.0 | 14.31 Comm | 0.05406 | 0.05406 | 0.05406 | 0.0 | 3.89 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.06 Other | | 0.1136 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 222 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938555 -2307.3369 -2307.3369 4942.3467 -1030.8913 52.151271 15805.78 -2307.3369 0 938600 -2307.4095 -2307.4095 -684.29713 21.640405 -1954.6118 -119.92002 -2307.4095 0 938700 -2307.4136 -2307.4136 20.552304 92.630688 -16.996376 -13.9774 -2307.4136 0 938800 -2307.4138 -2307.4138 0.93579036 0.38845673 1.107921 1.3109933 -2307.4138 0 938900 -2307.4138 -2307.4138 2.4489759 4.9504077 0.79391525 1.6026047 -2307.4138 0 939000 -2307.4138 -2307.4138 0.11727449 -0.068813407 0.44814657 -0.027509707 -2307.4138 0 939100 -2307.4138 -2307.4138 -0.019695423 -0.034584167 -0.026881296 0.0023791931 -2307.4138 0 939200 -2307.4138 -2307.4138 7.1480319e-05 4.3387185e-05 3.9761557e-05 0.00013129221 -2307.4138 0 939233 -2307.4138 -2307.4138 6.9028401e-06 -9.806647e-06 5.4683641e-05 -2.4168473e-05 -2307.4138 0 Loop time of 1.08338 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 = -2307.33690607 -2307.41376916 -2307.41376916 Force two-norm initial, final = 17.7897 6.61405e-08 Force max component initial, final = 17.1314 5.929e-08 Final line search alpha, max atom move = 1 5.929e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74034 | 0.74034 | 0.74034 | 0.0 | 68.34 Neigh | 0.21426 | 0.21426 | 0.21426 | 0.0 | 19.78 Comm | 0.043828 | 0.043828 | 0.043828 | 0.0 | 4.05 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.06 Other | | 0.08421 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 Neighbor list builds = 239 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939233 -2306.6386 -2306.6386 3828.6752 -1094.3927 9.2256091 12571.193 -2306.6386 0 939300 -2306.6867 -2306.6867 74.776995 175.93641 -93.485778 141.88035 -2306.6867 0 939400 -2306.688 -2306.688 -184.20066 -423.47844 -170.2653 41.141766 -2306.688 0 939500 -2306.6881 -2306.6881 3.9727192 5.4754832 2.4848145 3.9578599 -2306.6881 0 939600 -2306.6881 -2306.6881 7.2614694 1.553423 7.82306 12.407925 -2306.6881 0 939700 -2306.6881 -2306.6881 0.26864992 1.8471018 -1.2946256 0.25347353 -2306.6881 0 939800 -2306.6881 -2306.6881 0.25654873 0.3908612 0.037341142 0.34144386 -2306.6881 0 939900 -2306.6881 -2306.6881 -0.32979404 -0.18309489 -0.62788214 -0.17840509 -2306.6881 0 940000 -2306.6881 -2306.6881 -0.019723261 -0.088255708 -0.029992992 0.059078917 -2306.6881 0 940100 -2306.6881 -2306.6881 0.00070866482 0.0007117839 0.00044211048 0.00097210009 -2306.6881 0 940200 -2306.6881 -2306.6881 -0.00011320442 -7.1565636e-05 0.00014973396 -0.00041778159 -2306.6881 0 940217 -2306.6881 -2306.6881 7.4209007e-05 -9.1887697e-05 0.00030472082 9.7939003e-06 -2306.6881 0 Loop time of 1.44469 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.63864658 -2306.68807557 -2306.68807557 Force two-norm initial, final = 14.17 3.55937e-07 Force max component initial, final = 13.6307 3.30493e-07 Final line search alpha, max atom move = 1 3.30493e-07 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0764 | 1.0764 | 1.0764 | 0.0 | 74.51 Neigh | 0.19129 | 0.19129 | 0.19129 | 0.0 | 13.24 Comm | 0.05556 | 0.05556 | 0.05556 | 0.0 | 3.85 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.06 Other | | 0.1204 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 214 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940217 -2306.1091 -2306.1091 2949.0343 -760.56739 43.857261 9563.8131 -2306.1091 0 940300 -2306.1372 -2306.1372 184.93684 -89.600586 265.50794 378.90316 -2306.1372 0 940400 -2306.138 -2306.138 5.2274328 3.9279806 11.984318 -0.22999987 -2306.138 0 940500 -2306.138 -2306.138 -24.726622 -9.0898086 -36.803651 -28.286405 -2306.138 0 940600 -2306.138 -2306.138 1.7175868 0.68802028 4.4137968 0.050943453 -2306.138 0 940700 -2306.138 -2306.138 -0.18235351 -0.32971974 -0.097421676 -0.11991912 -2306.138 0 940800 -2306.138 -2306.138 0.0013673387 -0.00054761327 0.00086850104 0.0037811283 -2306.138 0 940900 -2306.138 -2306.138 -0.00051154733 -0.00096576744 0.00052201585 -0.0010908904 -2306.138 0 941000 -2306.138 -2306.138 8.5545877e-08 1.5214982e-06 -2.7316771e-07 -9.9169284e-07 -2306.138 0 941067 -2306.138 -2306.138 -4.6678731e-08 -1.3013853e-07 -5.9537925e-09 -3.9438702e-09 -2306.138 0 Loop time of 1.25117 on 1 procs for 850 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.10912562 -2306.13803685 -2306.13803685 Force two-norm initial, final = 10.7698 1.94704e-10 Force max component initial, final = 10.373 1.41186e-10 Final line search alpha, max atom move = 1 1.41186e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93131 | 0.93131 | 0.93131 | 0.0 | 74.44 Neigh | 0.15193 | 0.15193 | 0.15193 | 0.0 | 12.14 Comm | 0.047353 | 0.047353 | 0.047353 | 0.0 | 3.78 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.06 Other | | 0.1197 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 170 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 : 941067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941067 -2305.7414 -2305.7414 1964.625 -629.93867 50.817118 6472.9965 -2305.7414 0 941100 -2305.754 -2305.754 -166.73501 451.33988 -634.11697 -317.42794 -2305.754 0 941200 -2305.7553 -2305.7553 -13.461152 -10.067256 -11.753725 -18.562473 -2305.7553 0 941300 -2305.7553 -2305.7553 8.4323271 23.603858 0.79991996 0.89320289 -2305.7553 0 941400 -2305.7553 -2305.7553 -3.7702167 1.4271591 -1.5825339 -11.155275 -2305.7553 0 941500 -2305.7553 -2305.7553 -0.047435791 -0.34073113 -0.092870893 0.29129465 -2305.7553 0 941599 -2305.7553 -2305.7553 0.069254116 0.27798326 0.36249452 -0.43271543 -2305.7553 0 Loop time of 0.848784 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.74135978 -2305.7552882 -2305.7552882 Force two-norm initial, final = 7.30919 0.000863197 Force max component initial, final = 7.02238 0.000469444 Final line search alpha, max atom move = 1 0.000469444 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59857 | 0.59857 | 0.59857 | 0.0 | 70.52 Neigh | 0.15042 | 0.15042 | 0.15042 | 0.0 | 17.72 Comm | 0.033741 | 0.033741 | 0.033741 | 0.0 | 3.98 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.05 Other | | 0.06548 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 166 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941599 -2305.531 -2305.531 1108.1153 -402.95058 15.748228 3711.5484 -2305.531 0 941600 -2305.5313 -2305.5313 -770.28405 -906.04466 -790.69218 -614.11531 -2305.5313 0 941700 -2305.5355 -2305.5355 -103.82921 -108.43401 -64.247576 -138.80605 -2305.5355 0 941800 -2305.5356 -2305.5356 -11.553196 1.1231975 -8.6695307 -27.113256 -2305.5356 0 941900 -2305.5356 -2305.5356 -0.13919236 -3.1776694 2.1712613 0.5888311 -2305.5356 0 942000 -2305.5356 -2305.5356 -1.2945331 -0.96019377 -1.2004196 -1.722986 -2305.5356 0 942100 -2305.5356 -2305.5356 -0.18447195 -0.17568893 -0.21629342 -0.1614335 -2305.5356 0 942200 -2305.5356 -2305.5356 0.0095850496 0.032690005 0.024853913 -0.028788769 -2305.5356 0 942300 -2305.5356 -2305.5356 0.020335872 -0.0048236098 0.012292675 0.053538552 -2305.5356 0 942400 -2305.5356 -2305.5356 8.9855941e-07 1.4095905e-05 2.1103503e-05 -3.250373e-05 -2305.5356 0 942411 -2305.5356 -2305.5356 1.5459339e-06 -1.5192595e-06 -9.2493301e-07 7.081994e-06 -2305.5356 0 Loop time of 1.16942 on 1 procs for 812 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.53101158 -2305.53563036 -2305.53563036 Force two-norm initial, final = 4.19446 9.15665e-09 Force max component initial, final = 4.02724 7.68437e-09 Final line search alpha, max atom move = 1 7.68437e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89118 | 0.89118 | 0.89118 | 0.0 | 76.21 Neigh | 0.13314 | 0.13314 | 0.13314 | 0.0 | 11.39 Comm | 0.044789 | 0.044789 | 0.044789 | 0.0 | 3.83 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.06 Other | | 0.09943 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59414 ave 59414 max 59414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59414 Ave neighs/atom = 512.19 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942411 -2305.4729 -2305.4729 393.93226 55.613065 16.237832 1109.9459 -2305.4729 0 942500 -2305.4733 -2305.4733 -2.6404794 1.2052322 2.5768068 -11.703477 -2305.4733 0 942600 -2305.4733 -2305.4733 1.6206195 2.0196544 0.13294378 2.7092603 -2305.4733 0 942700 -2305.4733 -2305.4733 -0.2029281 0.22418071 -0.65103533 -0.18192967 -2305.4733 0 942800 -2305.4733 -2305.4733 -0.2000955 2.7483943 -2.1186835 -1.2299974 -2305.4733 0 942900 -2305.4733 -2305.4733 -0.064308399 -0.11949282 -0.017914002 -0.055518375 -2305.4733 0 943000 -2305.4733 -2305.4733 -0.17625086 -0.017402715 -0.089158667 -0.42219119 -2305.4733 0 943059 -2305.4733 -2305.4733 0.26130343 0.13085526 0.20882843 0.4442266 -2305.4733 0 Loop time of 0.918665 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 = -2305.47287846 -2305.47327164 -2305.47327164 Force two-norm initial, final = 1.24486 0.000572222 Force max component initial, final = 1.20447 0.000482059 Final line search alpha, max atom move = 1 0.000482059 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72124 | 0.72124 | 0.72124 | 0.0 | 78.51 Neigh | 0.083145 | 0.083145 | 0.083145 | 0.0 | 9.05 Comm | 0.034085 | 0.034085 | 0.034085 | 0.0 | 3.71 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.06 Other | | 0.07954 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 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 : 943059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943059 -2305.5667 -2305.5667 -590.19166 65.232541 -171.19432 -1664.6132 -2305.5667 0 943100 -2305.5676 -2305.5676 55.829526 102.55241 79.24764 -14.311477 -2305.5676 0 943200 -2305.5676 -2305.5676 -24.168696 -80.773153 32.7264 -24.459336 -2305.5676 0 943300 -2305.5676 -2305.5676 3.9470841 12.477309 -6.8117581 6.1757013 -2305.5676 0 943400 -2305.5676 -2305.5676 0.13212354 -0.14503762 0.16283411 0.37857413 -2305.5676 0 943407 -2305.5676 -2305.5676 -0.43392117 -0.076866764 -1.4059787 0.18108197 -2305.5676 0 Loop time of 0.565195 on 1 procs for 348 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 = -2305.5667369 -2305.56763975 -2305.56763975 Force two-norm initial, final = 1.87522 0.00159732 Force max component initial, final = 1.80643 0.0015257 Final line search alpha, max atom move = 1 0.0015257 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39037 | 0.39037 | 0.39037 | 0.0 | 69.07 Neigh | 0.10836 | 0.10836 | 0.10836 | 0.0 | 19.17 Comm | 0.022833 | 0.022833 | 0.022833 | 0.0 | 4.04 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.06 Other | | 0.04323 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59451 ave 59451 max 59451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59451 Ave neighs/atom = 512.509 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943407 -2305.8138 -2305.8138 -1264.5997 405.08684 -72.250218 -4126.6356 -2305.8138 0 943500 -2305.8197 -2305.8197 46.551429 -68.546217 95.196544 113.00396 -2305.8197 0 943600 -2305.8198 -2305.8198 -7.9384618 -11.425294 10.52924 -22.919332 -2305.8198 0 943700 -2305.8198 -2305.8198 3.3091336 0.79298314 5.2583965 3.8760211 -2305.8198 0 943800 -2305.8198 -2305.8198 -0.13548017 -0.15269032 -0.10503406 -0.14871614 -2305.8198 0 943816 -2305.8198 -2305.8198 -0.079214813 -0.054714179 -0.12871215 -0.054218112 -2305.8198 0 Loop time of 0.68813 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.81380183 -2305.81978338 -2305.81978338 Force two-norm initial, final = 4.65742 0.000268145 Force max component initial, final = 4.47798 0.000139657 Final line search alpha, max atom move = 1 0.000139657 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45635 | 0.45635 | 0.45635 | 0.0 | 66.32 Neigh | 0.15314 | 0.15314 | 0.15314 | 0.0 | 22.26 Comm | 0.028243 | 0.028243 | 0.028243 | 0.0 | 4.10 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.05 Other | | 0.04995 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59467 ave 59467 max 59467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59467 Ave neighs/atom = 512.647 Neighbor list builds = 170 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943816 -2306.2204 -2306.2204 -2072.9531 508.10476 -67.281577 -6659.6826 -2306.2204 0 943900 -2306.2359 -2306.2359 -160.54844 4.3654911 -514.41218 28.401385 -2306.2359 0 944000 -2306.2362 -2306.2362 -163.03487 -90.787628 -191.32343 -206.99354 -2306.2362 0 944100 -2306.2362 -2306.2362 8.7019942 7.7753422 15.886666 2.4439743 -2306.2362 0 944200 -2306.2362 -2306.2362 0.23995138 -0.85178695 0.81371776 0.75792334 -2306.2362 0 944296 -2306.2362 -2306.2362 0.90055041 0.97138649 0.060387028 1.6698777 -2306.2362 0 Loop time of 0.830294 on 1 procs for 480 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.2203632 -2306.23618176 -2306.23618176 Force two-norm initial, final = 7.50153 0.00211174 Force max component initial, final = 7.22588 0.00181184 Final line search alpha, max atom move = 1 0.00181184 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53663 | 0.53663 | 0.53663 | 0.0 | 64.63 Neigh | 0.1999 | 0.1999 | 0.1999 | 0.0 | 24.08 Comm | 0.034535 | 0.034535 | 0.034535 | 0.0 | 4.16 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.05 Other | | 0.05873 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59483 ave 59483 max 59483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59483 Ave neighs/atom = 512.784 Neighbor list builds = 220 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944296 -2306.7908 -2306.7908 -2841.8878 721.28806 -17.543349 -9229.4081 -2306.7908 0 944300 -2306.8073 -2306.8073 3921.5938 5781.2112 7873.2235 -1889.6533 -2306.8073 0 944400 -2306.8211 -2306.8211 80.644827 102.858 98.962077 40.114407 -2306.8211 0 944500 -2306.8213 -2306.8213 -19.72704 -43.481429 8.0324544 -23.732146 -2306.8213 0 944600 -2306.8213 -2306.8213 0.62612655 0.72945294 0.61114355 0.53778316 -2306.8213 0 944700 -2306.8213 -2306.8213 7.1214052 -10.989449 24.430083 7.9235817 -2306.8213 0 944800 -2306.8213 -2306.8213 0.0030954538 0.0025116642 -0.0023787166 0.0091534138 -2306.8213 0 944900 -2306.8213 -2306.8213 4.4324323e-05 0.00019504528 -9.5123166e-05 3.3050855e-05 -2306.8213 0 944994 -2306.8213 -2306.8213 7.8943761e-06 3.0070976e-05 -8.3044343e-06 1.916587e-06 -2306.8213 0 Loop time of 1.07884 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 = -2306.79076102 -2306.82133627 -2306.82133627 Force two-norm initial, final = 10.3912 3.86794e-08 Force max component initial, final = 10.0122 3.26127e-08 Final line search alpha, max atom move = 1 3.26127e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78124 | 0.78124 | 0.78124 | 0.0 | 72.42 Neigh | 0.16976 | 0.16976 | 0.16976 | 0.0 | 15.74 Comm | 0.041572 | 0.041572 | 0.041572 | 0.0 | 3.85 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.05 Other | | 0.08555 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59451 ave 59451 max 59451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59451 Ave neighs/atom = 512.509 Neighbor list builds = 188 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944994 -2307.5333 -2307.5333 -3635.1488 827.56814 -22.365272 -11710.649 -2307.5333 0 945000 -2307.5667 -2307.5667 -2313.9228 -2178.0788 -3740.5326 -1023.1569 -2307.5667 0 945100 -2307.5834 -2307.5834 15.322009 62.38648 -41.755624 25.33517 -2307.5834 0 945200 -2307.5836 -2307.5836 15.723314 21.067275 34.438549 -8.3358831 -2307.5836 0 945300 -2307.5836 -2307.5836 -1.4172302 6.2181415 3.8090789 -14.278911 -2307.5836 0 945400 -2307.5836 -2307.5836 -0.82815038 -1.195764 1.9602506 -3.2489377 -2307.5836 0 945433 -2307.5836 -2307.5836 0.33394092 0.34179463 -0.025258324 0.68528644 -2307.5836 0 Loop time of 0.736814 on 1 procs for 439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.53331898 -2307.58359423 -2307.58359423 Force two-norm initial, final = 13.18 0.000870695 Force max component initial, final = 12.7007 0.00074322 Final line search alpha, max atom move = 1 0.00074322 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49068 | 0.49068 | 0.49068 | 0.0 | 66.59 Neigh | 0.1613 | 0.1613 | 0.1613 | 0.0 | 21.89 Comm | 0.030222 | 0.030222 | 0.030222 | 0.0 | 4.10 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.05 Other | | 0.05411 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59443 ave 59443 max 59443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59443 Ave neighs/atom = 512.44 Neighbor list builds = 178 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945433 -2308.4588 -2308.4588 -4384.6691 948.87925 11.023526 -14113.91 -2308.4588 0 945500 -2308.5311 -2308.5311 242.64548 32.08303 451.24109 244.61231 -2308.5311 0 945600 -2308.5337 -2308.5337 43.567842 20.994533 5.9937213 103.71527 -2308.5337 0 945700 -2308.5338 -2308.5338 9.6113818 50.863307 -82.891193 60.862031 -2308.5338 0 945800 -2308.5338 -2308.5338 2.7311518 8.6915288 -2.307927 1.8098535 -2308.5338 0 945900 -2308.5338 -2308.5338 0.39100781 -0.79641116 1.974758 -0.0053234571 -2308.5338 0 946000 -2308.5338 -2308.5338 0.83065489 1.7840192 0.29406554 0.41387991 -2308.5338 0 946100 -2308.5338 -2308.5338 -0.085599138 -0.023326071 -0.57834736 0.34487601 -2308.5338 0 946200 -2308.5338 -2308.5338 -0.20730394 -0.098624809 -0.10027088 -0.42301612 -2308.5338 0 946300 -2308.5338 -2308.5338 -0.06557952 -0.13634967 -0.13090758 0.070518691 -2308.5338 0 946400 -2308.5338 -2308.5338 -0.024849927 0.0040344828 -0.026671389 -0.051912875 -2308.5338 0 946500 -2308.5338 -2308.5338 0.00013122488 2.8063136e-05 0.00027927846 8.6333028e-05 -2308.5338 0 946580 -2308.5338 -2308.5338 9.7397423e-06 9.3401577e-06 7.9926781e-06 1.1886391e-05 -2308.5338 0 Loop time of 1.70594 on 1 procs for 1147 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.45882748 -2308.5337754 -2308.5337754 Force two-norm initial, final = 15.8873 1.98332e-08 Force max component initial, final = 15.3022 1.28871e-08 Final line search alpha, max atom move = 1 1.28871e-08 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2788 | 1.2788 | 1.2788 | 0.0 | 74.96 Neigh | 0.22146 | 0.22146 | 0.22146 | 0.0 | 12.98 Comm | 0.064709 | 0.064709 | 0.064709 | 0.0 | 3.79 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.06 Other | | 0.1398 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59435 ave 59435 max 59435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59435 Ave neighs/atom = 512.371 Neighbor list builds = 244 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946580 -2309.5781 -2309.5781 -5244.843 845.2661 -43.078736 -16536.716 -2309.5781 0 946600 -2309.6665 -2309.6665 439.26943 1085.8513 -394.30733 626.26433 -2309.6665 0 946700 -2309.6829 -2309.6829 29.903873 74.96797 -44.426098 59.169746 -2309.6829 0 946800 -2309.6832 -2309.6832 -9.2591795 -10.547118 -10.31537 -6.9150507 -2309.6832 0 946900 -2309.6832 -2309.6832 -4.6406554 8.1096904 -6.9724032 -15.059253 -2309.6832 0 947000 -2309.6832 -2309.6832 2.9766799 0.35662657 4.330953 4.2424602 -2309.6832 0 947100 -2309.6832 -2309.6832 -0.33635527 -2.2806035 -1.0878844 2.3594221 -2309.6832 0 947200 -2309.6832 -2309.6832 0.00018530429 0.003299086 -5.092777e-05 -0.0026922454 -2309.6832 0 947226 -2309.6832 -2309.6832 0.00024391545 9.1555544e-05 -0.00014585139 0.0007860422 -2309.6832 0 Loop time of 1.09912 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 = -2309.57814996 -2309.6831846 -2309.6831846 Force two-norm initial, final = 18.6012 1.39692e-06 Force max component initial, final = 17.922 8.51889e-07 Final line search alpha, max atom move = 1 8.51889e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72284 | 0.72284 | 0.72284 | 0.0 | 65.77 Neigh | 0.25003 | 0.25003 | 0.25003 | 0.0 | 22.75 Comm | 0.045523 | 0.045523 | 0.045523 | 0.0 | 4.14 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.05 Other | | 0.08006 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59499 ave 59499 max 59499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59499 Ave neighs/atom = 512.922 Neighbor list builds = 276 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947226 -2310.9 -2310.9 -6062.9299 628.53017 29.484491 -18846.804 -2310.9 0 947300 -2311.0341 -2311.0341 -253.42616 -14.350616 -903.90141 157.97354 -2311.0341 0 947400 -2311.0394 -2311.0394 11.45798 32.875709 43.492583 -41.994353 -2311.0394 0 947500 -2311.0395 -2311.0395 -12.398901 -20.586216 -31.711518 15.101032 -2311.0395 0 947600 -2311.0396 -2311.0396 -6.9349053 -8.5197684 -12.316096 0.031148601 -2311.0396 0 947700 -2311.0396 -2311.0396 0.12684921 3.1886638 -1.4440054 -1.3641108 -2311.0396 0 947800 -2311.0396 -2311.0396 0.17323682 0.27859568 0.24497753 -0.0038627652 -2311.0396 0 947900 -2311.0396 -2311.0396 0.0070956664 -0.023044946 -0.005565249 0.049897195 -2311.0396 0 948000 -2311.0396 -2311.0396 -2.4368123e-06 4.8574479e-06 -3.3726247e-06 -8.7952602e-06 -2311.0396 0 948100 -2311.0396 -2311.0396 5.358598e-07 6.3258696e-07 -9.6674254e-07 1.941735e-06 -2311.0396 0 948200 -2311.0396 -2311.0396 1.2504363e-07 1.6062533e-07 2.6572845e-08 1.8793271e-07 -2311.0396 0 948226 -2311.0396 -2311.0396 3.3653535e-07 4.5145467e-07 1.7053229e-07 3.876191e-07 -2311.0396 0 Loop time of 1.56734 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.90001728 -2311.03957361 -2311.03957361 Force two-norm initial, final = 21.1906 7.39425e-10 Force max component initial, final = 20.4161 4.88756e-10 Final line search alpha, max atom move = 1 4.88756e-10 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1169 | 1.1169 | 1.1169 | 0.0 | 71.26 Neigh | 0.26433 | 0.26433 | 0.26433 | 0.0 | 16.86 Comm | 0.062288 | 0.062288 | 0.062288 | 0.0 | 3.97 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.05 Other | | 0.1228 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59548 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59548 Ave neighs/atom = 513.345 Neighbor list builds = 294 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948226 -2312.4285 -2312.4285 -6901.3824 277.97825 136.06906 -21118.194 -2312.4285 0 948300 -2312.6003 -2312.6003 -612.40899 -1928.3084 -1484.6016 1575.683 -2312.6003 0 948400 -2312.6057 -2312.6057 -75.277175 -76.061165 -50.595587 -99.174772 -2312.6057 0 948500 -2312.6059 -2312.6059 0.15103168 17.762011 -14.531585 -2.7773306 -2312.6059 0 948600 -2312.6059 -2312.6059 7.9458073 28.005786 0.10243578 -4.2707995 -2312.6059 0 948700 -2312.6059 -2312.6059 2.6993188 -0.93403589 7.6869533 1.3450389 -2312.6059 0 948800 -2312.6059 -2312.6059 1.5799951 -0.40810741 2.4211679 2.7269249 -2312.6059 0 948900 -2312.6059 -2312.6059 1.2154572 1.3512119 1.9773107 0.31784907 -2312.6059 0 949000 -2312.6059 -2312.6059 -0.35253418 0.78817298 0.43360529 -2.2793808 -2312.6059 0 949100 -2312.6059 -2312.6059 -0.025008288 -0.058145869 -0.011251677 -0.0056273194 -2312.6059 0 949165 -2312.6059 -2312.6059 0.074457754 0.031394677 0.11588832 0.076090263 -2312.6059 0 Loop time of 1.5131 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.42849854 -2312.60590756 -2312.60590756 Force two-norm initial, final = 23.7312 0.000165233 Force max component initial, final = 22.8647 0.000125407 Final line search alpha, max atom move = 1 0.000125407 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0565 | 1.0565 | 1.0565 | 0.0 | 69.82 Neigh | 0.27921 | 0.27921 | 0.27921 | 0.0 | 18.45 Comm | 0.060451 | 0.060451 | 0.060451 | 0.0 | 4.00 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.05 Other | | 0.116 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 310 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949165 -2314.1555 -2314.1555 -7587.019 -298.43405 259.29297 -22721.916 -2314.1555 0 949200 -2314.3513 -2314.3513 940.68343 990.14361 -1203.1325 3035.0392 -2314.3513 0 949300 -2314.3677 -2314.3677 178.83734 637.6155 426.38965 -527.49311 -2314.3677 0 949400 -2314.3681 -2314.3681 -180.93893 -102.84027 -154.10377 -285.87274 -2314.3681 0 949500 -2314.3681 -2314.3681 -20.514927 -20.175984 -24.21459 -17.154206 -2314.3681 0 949600 -2314.3681 -2314.3681 -7.8225444 -0.024841782 -11.956718 -11.486073 -2314.3681 0 949700 -2314.3681 -2314.3681 13.800785 21.54609 5.7918165 14.064447 -2314.3681 0 949800 -2314.3681 -2314.3681 0.016501423 0.079981696 -0.079591931 0.049114505 -2314.3681 0 949900 -2314.3681 -2314.3681 0.0017259148 0.016215846 -0.0027170735 -0.0083210279 -2314.3681 0 950000 -2314.3681 -2314.3681 0.00013339086 0.00017932409 0.00011858801 0.0001022605 -2314.3681 0 950097 -2314.3681 -2314.3681 4.2969513e-08 2.3742287e-07 1.0481731e-07 -2.1333164e-07 -2314.3681 0 Loop time of 1.49307 on 1 procs for 932 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.15549647 -2314.36813734 -2314.36813734 Force two-norm initial, final = 25.5594 4.23721e-10 Force max component initial, final = 24.5866 2.56721e-10 Final line search alpha, max atom move = 1 2.56721e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0451 | 1.0451 | 1.0451 | 0.0 | 69.99 Neigh | 0.27368 | 0.27368 | 0.27368 | 0.0 | 18.33 Comm | 0.059995 | 0.059995 | 0.059995 | 0.0 | 4.02 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.05 Other | | 0.1134 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 304 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950097 -2316.0447 -2316.0447 -8019.1447 -932.64831 631.68803 -23756.474 -2316.0447 0 950100 -2316.0774 -2316.0774 2119.3534 -8913.0597 -12650.942 27922.062 -2316.0774 0 950200 -2316.2783 -2316.2783 -308.61441 -524.63287 245.58535 -646.79569 -2316.2783 0 950300 -2316.2833 -2316.2833 -44.275835 -14.334254 -20.302841 -98.190409 -2316.2833 0 950400 -2316.2834 -2316.2834 -5.0340006 -5.6431474 -6.3192544 -3.1395998 -2316.2834 0 950500 -2316.2834 -2316.2834 -0.35197082 -0.75566834 0.70517174 -1.0054158 -2316.2834 0 950600 -2316.2834 -2316.2834 0.13866512 0.053300846 0.090536207 0.27215829 -2316.2834 0 950700 -2316.2834 -2316.2834 0.076972705 0.035024866 0.16111551 0.034777739 -2316.2834 0 950800 -2316.2834 -2316.2834 0.070867143 0.032259061 0.069287777 0.11105459 -2316.2834 0 950900 -2316.2834 -2316.2834 0.0003223394 -0.00031953722 -0.0012031972 0.0024897526 -2316.2834 0 950994 -2316.2834 -2316.2834 -1.4648889e-06 -2.5712133e-06 -4.7330965e-07 -1.3501437e-06 -2316.2834 0 Loop time of 1.40319 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.04474727 -2316.28339533 -2316.28339533 Force two-norm initial, final = 26.7674 1.04536e-08 Force max component initial, final = 25.6901 2.77839e-09 Final line search alpha, max atom move = 1 2.77839e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0065 | 1.0065 | 1.0065 | 0.0 | 71.73 Neigh | 0.23158 | 0.23158 | 0.23158 | 0.0 | 16.50 Comm | 0.054437 | 0.054437 | 0.054437 | 0.0 | 3.88 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.06 Other | | 0.1097 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 258 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950994 -2318.0171 -2318.0171 -8180.4839 -1908.764 1131.6072 -23764.295 -2318.0171 0 951000 -2318.1815 -2318.1815 268.57374 -833.70323 1061.8322 577.59223 -2318.1815 0 951100 -2318.2615 -2318.2615 178.06162 -4.8900114 125.5295 413.54536 -2318.2615 0 951200 -2318.2621 -2318.2621 2.8673694 -1.979065 -14.996539 25.577713 -2318.2621 0 951300 -2318.2622 -2318.2622 -9.581444 -29.458546 -24.181607 24.895822 -2318.2622 0 951400 -2318.2622 -2318.2622 -16.258749 -31.942499 -22.303257 5.4695096 -2318.2622 0 951500 -2318.2622 -2318.2622 2.3726118 1.6395202 2.8232589 2.6550563 -2318.2622 0 951600 -2318.2622 -2318.2622 -0.82778845 -1.2496286 0.60433347 -1.8380702 -2318.2622 0 951700 -2318.2622 -2318.2622 0.045958317 -0.029120897 0.095865286 0.071130562 -2318.2622 0 951789 -2318.2622 -2318.2622 0.01315226 0.012191272 0.011460151 0.015805357 -2318.2622 0 Loop time of 1.27251 on 1 procs for 795 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.017134 -2318.26219077 -2318.26219077 Force two-norm initial, final = 26.8765 3.67359e-05 Force max component initial, final = 25.6821 1.70826e-05 Final line search alpha, max atom move = 1 1.70826e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89537 | 0.89537 | 0.89537 | 0.0 | 70.36 Neigh | 0.22912 | 0.22912 | 0.22912 | 0.0 | 18.01 Comm | 0.050132 | 0.050132 | 0.050132 | 0.0 | 3.94 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.05 Other | | 0.09703 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 254 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951789 -2319.9366 -2319.9366 -7799.358 -3094.8074 1887.8524 -22191.119 -2319.9366 0 951800 -2320.1084 -2320.1084 -211.5874 -1385.901 -916.14524 1667.2841 -2320.1084 0 951900 -2320.1519 -2320.1519 -4.0098958 -44.603036 -125.49537 158.06872 -2320.1519 0 952000 -2320.1528 -2320.1528 0.02498722 3.2323627 4.2479091 -7.4053101 -2320.1528 0 952100 -2320.1528 -2320.1528 2.9394562 6.0725102 2.3340772 0.41178135 -2320.1528 0 952200 -2320.1528 -2320.1528 1.0374704 0.84507424 2.4991767 -0.23183989 -2320.1528 0 952300 -2320.1528 -2320.1528 -0.017694087 0.075906534 -0.09557064 -0.033418156 -2320.1528 0 952347 -2320.1528 -2320.1528 0.11160664 0.12212987 0.26022882 -0.047538755 -2320.1528 0 Loop time of 0.96693 on 1 procs for 558 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.93655634 -2320.15281892 -2320.15281892 Force two-norm initial, final = 25.3232 0.000364476 Force max component initial, final = 23.9668 0.000280881 Final line search alpha, max atom move = 1 0.000280881 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62722 | 0.62722 | 0.62722 | 0.0 | 64.87 Neigh | 0.23083 | 0.23083 | 0.23083 | 0.0 | 23.87 Comm | 0.039907 | 0.039907 | 0.039907 | 0.0 | 4.13 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.05 Other | | 0.06836 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 256 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952347 -2321.5926 -2321.5926 -6755.1758 -4415.8481 2874.5807 -18724.26 -2321.5926 0 952400 -2321.7383 -2321.7383 3.4458433 37.358999 211.57922 -238.60069 -2321.7383 0 952500 -2321.7443 -2321.7443 -103.12272 -86.732488 -87.875589 -134.76008 -2321.7443 0 952600 -2321.7444 -2321.7444 18.573681 43.780252 -0.24772198 12.188512 -2321.7444 0 952700 -2321.7444 -2321.7444 5.2256473 6.9706718 7.9928312 0.71343889 -2321.7444 0 952800 -2321.7444 -2321.7444 1.2802258 5.0466204 1.780262 -2.986205 -2321.7444 0 952900 -2321.7444 -2321.7444 -1.7098502 -3.0125554 -2.3523201 0.23532486 -2321.7444 0 953000 -2321.7444 -2321.7444 -0.71173163 -2.120231 -0.34588264 0.33091871 -2321.7444 0 953100 -2321.7444 -2321.7444 -0.33249607 -0.046568755 -0.58092 -0.36999945 -2321.7444 0 953200 -2321.7444 -2321.7444 -0.010087175 -0.0021440533 -0.0075604599 -0.02055701 -2321.7444 0 953252 -2321.7444 -2321.7444 -0.0141711 -0.01793566 -0.023656736 -0.00092090486 -2321.7444 0 Loop time of 1.49617 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.59264957 -2321.74440394 -2321.74440394 Force two-norm initial, final = 21.8605 4.92311e-05 Force max component initial, final = 20.2111 2.55203e-05 Final line search alpha, max atom move = 1 2.55203e-05 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0233 | 1.0233 | 1.0233 | 0.0 | 68.40 Neigh | 0.30149 | 0.30149 | 0.30149 | 0.0 | 20.15 Comm | 0.059843 | 0.059843 | 0.059843 | 0.0 | 4.00 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.05 Other | | 0.1106 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 334 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953252 -2322.752 -2322.752 -4808.6593 -5833.4301 4160.9967 -12753.545 -2322.752 0 953300 -2322.8181 -2322.8181 1158.0105 876.17147 983.99385 1613.8662 -2322.8181 0 953400 -2322.8219 -2322.8219 8.305073 56.540108 -9.0266242 -22.598265 -2322.8219 0 953500 -2322.8221 -2322.8221 11.976841 -32.557201 26.466678 42.021046 -2322.8221 0 953600 -2322.8221 -2322.8221 -23.780557 -55.577571 -6.3882852 -9.3758133 -2322.8221 0 953700 -2322.8221 -2322.8221 0.3098932 10.490935 -9.2942574 -0.26699843 -2322.8221 0 953800 -2322.8221 -2322.8221 0.0079737484 -0.0094143706 -0.085914083 0.1192497 -2322.8221 0 953900 -2322.8221 -2322.8221 -0.046837615 -0.017799234 -0.082202041 -0.040511572 -2322.8221 0 954000 -2322.8221 -2322.8221 -5.0519611e-06 -1.4117296e-05 1.0715154e-05 -1.1753741e-05 -2322.8221 0 954100 -2322.8221 -2322.8221 -1.0213222e-06 -7.3563489e-07 -2.9195512e-07 -2.0363767e-06 -2322.8221 0 954200 -2322.8221 -2322.8221 -3.141736e-08 -1.0228091e-07 1.6651855e-08 -8.623025e-09 -2322.8221 0 954210 -2322.8221 -2322.8221 4.3162376e-08 3.4635377e-08 5.2939935e-08 4.1911814e-08 -2322.8221 0 Loop time of 1.54059 on 1 procs for 958 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.75204689 -2322.82207542 -2322.82207542 Force two-norm initial, final = 16.3326 9.17261e-11 Force max component initial, final = 13.76 5.70878e-11 Final line search alpha, max atom move = 1 5.70878e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0864 | 1.0864 | 1.0864 | 0.0 | 70.52 Neigh | 0.27416 | 0.27416 | 0.27416 | 0.0 | 17.80 Comm | 0.060908 | 0.060908 | 0.060908 | 0.0 | 3.95 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.05 Other | | 0.1181 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 304 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954210 -2323.2516 -2323.2516 -1951.0431 -6039.1576 5428.9495 -5242.921 -2323.2516 0 954300 -2323.2645 -2323.2645 -23.140236 -30.079349 -35.220049 -4.1213118 -2323.2645 0 954400 -2323.2648 -2323.2648 -3.4287642 -4.5823312 -3.7482796 -1.9556819 -2323.2648 0 954500 -2323.2648 -2323.2648 2.8334049 10.865519 2.9442379 -5.3095422 -2323.2648 0 954600 -2323.2648 -2323.2648 -0.918894 1.539964 0.72161711 -5.0182631 -2323.2648 0 954700 -2323.2648 -2323.2648 -0.046872284 -0.077250257 -0.021349897 -0.042016696 -2323.2648 0 954800 -2323.2648 -2323.2648 0.0012972743 0.011627644 -0.01085884 0.0031230191 -2323.2648 0 954900 -2323.2648 -2323.2648 -0.00024298365 7.3148272e-05 -0.00065022454 -0.00015187467 -2323.2648 0 955000 -2323.2648 -2323.2648 8.6875419e-07 2.8340705e-06 9.3498651e-07 -1.1627945e-06 -2323.2648 0 955062 -2323.2648 -2323.2648 -8.7216086e-07 -1.1671751e-06 -6.3164731e-07 -8.1766012e-07 -2323.2648 0 Loop time of 1.26885 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.25164757 -2323.26475739 -2323.26475739 Force two-norm initial, final = 10.5742 1.68778e-09 Force max component initial, final = 6.51381 1.25906e-09 Final line search alpha, max atom move = 1 1.25906e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.955 | 0.955 | 0.955 | 0.0 | 75.27 Neigh | 0.16002 | 0.16002 | 0.16002 | 0.0 | 12.61 Comm | 0.048358 | 0.048358 | 0.048358 | 0.0 | 3.81 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.06 Other | | 0.1046 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 178 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955062 -2323.1164 -2323.1164 675.13832 -6013.8825 6247.5197 1791.7777 -2323.1164 0 955100 -2323.1194 -2323.1194 -47.277933 -55.441652 0.74852577 -87.140674 -2323.1194 0 955200 -2323.1195 -2323.1195 17.199162 -6.2613475 13.718608 44.140224 -2323.1195 0 955300 -2323.1195 -2323.1195 -0.45291545 1.7625262 1.0263163 -4.1475889 -2323.1195 0 955400 -2323.1195 -2323.1195 -0.066826401 -0.14794411 -0.084937442 0.032402349 -2323.1195 0 955500 -2323.1195 -2323.1195 -0.058597711 0.31259908 -0.20636857 -0.28202364 -2323.1195 0 955514 -2323.1195 -2323.1195 -0.031350466 -0.062393578 -0.019140166 -0.012517653 -2323.1195 0 Loop time of 0.70161 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 = -2323.11642983 -2323.11950495 -2323.11950495 Force two-norm initial, final = 9.56891 8.96955e-05 Force max component initial, final = 6.73777 6.7311e-05 Final line search alpha, max atom move = 1 6.7311e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50632 | 0.50632 | 0.50632 | 0.0 | 72.17 Neigh | 0.11159 | 0.11159 | 0.11159 | 0.0 | 15.91 Comm | 0.027546 | 0.027546 | 0.027546 | 0.0 | 3.93 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.06 Other | | 0.05566 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955514 -2322.5429 -2322.5429 2651.1704 -5439.8562 6440.6552 6952.7121 -2322.5429 0 955600 -2322.5629 -2322.5629 -38.65205 15.89264 -8.4417416 -123.40705 -2322.5629 0 955700 -2322.5631 -2322.5631 -18.081896 -8.4621918 -19.708065 -26.07543 -2322.5631 0 955800 -2322.5631 -2322.5631 -1.344082 -2.815814 -0.23219751 -0.98423434 -2322.5631 0 955900 -2322.5631 -2322.5631 -0.62599655 -0.52191887 -0.64457712 -0.71149366 -2322.5631 0 955990 -2322.5631 -2322.5631 -0.031594154 -0.57668935 0.98368234 -0.50177545 -2322.5631 0 Loop time of 0.79415 on 1 procs for 476 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.5428789 -2322.56312655 -2322.56312655 Force two-norm initial, final = 12.0171 0.00135268 Force max component initial, final = 7.49858 0.00106084 Final line search alpha, max atom move = 1 0.00106084 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53605 | 0.53605 | 0.53605 | 0.0 | 67.50 Neigh | 0.16699 | 0.16699 | 0.16699 | 0.0 | 21.03 Comm | 0.032165 | 0.032165 | 0.032165 | 0.0 | 4.05 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.05 Other | | 0.05848 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 186 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955990 -2321.7688 -2321.7688 3815.6738 -4435.0178 6081.0242 9801.0149 -2321.7688 0 956000 -2321.7948 -2321.7948 -2776.4875 -4232.6966 -1393.2046 -2703.5611 -2321.7948 0 956100 -2321.8053 -2321.8053 -34.929289 70.736225 -92.822184 -82.701907 -2321.8053 0 956200 -2321.8056 -2321.8056 2.3732306 -2.4069015 2.0507629 7.4758305 -2321.8056 0 956300 -2321.8056 -2321.8056 2.7019427 2.6267632 3.0213751 2.4576898 -2321.8056 0 956400 -2321.8056 -2321.8056 1.8641562 -0.91464072 5.3179887 1.1891206 -2321.8056 0 956500 -2321.8056 -2321.8056 2.5463284 2.7673343 1.9167377 2.9549132 -2321.8056 0 956600 -2321.8056 -2321.8056 -0.010902865 -0.011343237 -0.012923613 -0.008441747 -2321.8056 0 956700 -2321.8056 -2321.8056 -3.2714214e-06 -1.1767343e-05 1.960766e-06 -7.6870907e-09 -2321.8056 0 956782 -2321.8056 -2321.8056 -3.0318639e-07 -2.2210965e-07 -4.6873298e-07 -2.1871654e-07 -2321.8056 0 Loop time of 1.23317 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.76883267 -2321.8055609 -2321.8055609 Force two-norm initial, final = 13.7194 7.05754e-10 Force max component initial, final = 10.5721 5.05642e-10 Final line search alpha, max atom move = 1 5.05642e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88852 | 0.88852 | 0.88852 | 0.0 | 72.05 Neigh | 0.19956 | 0.19956 | 0.19956 | 0.0 | 16.18 Comm | 0.047898 | 0.047898 | 0.047898 | 0.0 | 3.88 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.05 Other | | 0.09639 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59828 ave 59828 max 59828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59828 Ave neighs/atom = 515.759 Neighbor list builds = 222 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956782 -2320.9774 -2320.9774 4116.621 -3617.58 5363.2898 10604.153 -2320.9774 0 956800 -2321.0106 -2321.0106 -744.00398 -1390.1451 -138.06983 -703.79706 -2321.0106 0 956900 -2321.0173 -2321.0173 41.185204 48.411181 -24.14396 99.288392 -2321.0173 0 957000 -2321.0176 -2321.0176 -7.1909976 -6.213085 14.804035 -30.163943 -2321.0176 0 957100 -2321.0176 -2321.0176 18.144635 34.818603 26.035289 -6.4199867 -2321.0176 0 957200 -2321.0176 -2321.0176 1.1929114 -0.86353765 2.1809183 2.2613536 -2321.0176 0 957300 -2321.0176 -2321.0176 -0.0005020637 0.0046269926 -0.0067738565 0.0006406729 -2321.0176 0 957400 -2321.0176 -2321.0176 -4.8262674e-05 -0.0060239033 0.0054739607 0.00040515462 -2321.0176 0 957500 -2321.0176 -2321.0176 2.5925726e-07 4.8519305e-05 3.4744749e-05 -8.2486283e-05 -2321.0176 0 957563 -2321.0176 -2321.0176 -2.4040267e-07 -3.1426426e-07 -1.6636018e-07 -2.4058356e-07 -2321.0176 0 Loop time of 1.20913 on 1 procs for 781 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.97741693 -2321.01763955 -2321.01763955 Force two-norm initial, final = 13.8284 6.20824e-10 Force max component initial, final = 11.4409 3.39192e-10 Final line search alpha, max atom move = 1 3.39192e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87328 | 0.87328 | 0.87328 | 0.0 | 72.22 Neigh | 0.19302 | 0.19302 | 0.19302 | 0.0 | 15.96 Comm | 0.046929 | 0.046929 | 0.046929 | 0.0 | 3.88 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.06 Other | | 0.09505 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 215 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957563 -2320.2775 -2320.2775 3531.4555 -2886.9056 4236.0163 9245.2558 -2320.2775 0 957600 -2320.3073 -2320.3073 -272.47872 -1737.666 661.46486 258.76499 -2320.3073 0 957700 -2320.3093 -2320.3093 -71.88188 -76.7225 -34.328772 -104.59437 -2320.3093 0 957800 -2320.3094 -2320.3094 6.7268511 12.271452 3.7966446 4.1124569 -2320.3094 0 957900 -2320.3094 -2320.3094 -5.1102709 -10.343365 -3.0667958 -1.9206517 -2320.3094 0 958000 -2320.3094 -2320.3094 -0.72037185 1.3239578 -1.8736873 -1.611386 -2320.3094 0 958100 -2320.3094 -2320.3094 0.34546539 0.30688522 0.3764477 0.35306323 -2320.3094 0 958200 -2320.3094 -2320.3094 -0.0097523505 -0.0092887941 -0.010738548 -0.009229709 -2320.3094 0 958300 -2320.3094 -2320.3094 -1.1165349e-05 0.00043269577 -0.0003602657 -0.00010592611 -2320.3094 0 958347 -2320.3094 -2320.3094 2.3660172e-07 2.7284971e-06 -3.4365843e-06 1.4178924e-06 -2320.3094 0 Loop time of 1.24092 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 = -2320.27751236 -2320.30943871 -2320.30943871 Force two-norm initial, final = 11.8088 9.45797e-09 Force max component initial, final = 9.97711 3.70916e-09 Final line search alpha, max atom move = 1 3.70916e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87702 | 0.87702 | 0.87702 | 0.0 | 70.67 Neigh | 0.21847 | 0.21847 | 0.21847 | 0.0 | 17.61 Comm | 0.049006 | 0.049006 | 0.049006 | 0.0 | 3.95 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.05 Other | | 0.09564 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 242 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958347 -2319.7264 -2319.7264 2815.9613 -2061.8162 3142.6738 7367.0264 -2319.7264 0 958400 -2319.7456 -2319.7456 -351.04882 -180.45028 54.563655 -927.25985 -2319.7456 0 958500 -2319.7465 -2319.7465 -26.367207 -0.77659997 -23.216078 -55.108944 -2319.7465 0 958600 -2319.7465 -2319.7465 -12.886783 -17.138962 -4.5805859 -16.940803 -2319.7465 0 958700 -2319.7465 -2319.7465 1.5422437 0.25916084 6.0486326 -1.6810623 -2319.7465 0 958749 -2319.7465 -2319.7465 -0.075155492 -0.19793352 0.051054528 -0.078587484 -2319.7465 0 Loop time of 0.685492 on 1 procs for 402 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 = -2319.72635061 -2319.7465346 -2319.7465346 Force two-norm initial, final = 9.24725 0.000539039 Force max component initial, final = 7.95187 0.000213697 Final line search alpha, max atom move = 1 0.000213697 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44949 | 0.44949 | 0.44949 | 0.0 | 65.57 Neigh | 0.15809 | 0.15809 | 0.15809 | 0.0 | 23.06 Comm | 0.028243 | 0.028243 | 0.028243 | 0.0 | 4.12 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.05 Other | | 0.04924 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 176 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958749 -2319.3568 -2319.3568 1898.4415 -1261.4224 1993.5711 4963.1757 -2319.3568 0 958800 -2319.3656 -2319.3656 104.65479 28.819036 265.22914 19.916195 -2319.3656 0 958900 -2319.366 -2319.366 4.3410944 -28.682096 -33.375959 75.081339 -2319.366 0 959000 -2319.366 -2319.366 0.22964426 4.999875 -0.91738793 -3.3935543 -2319.366 0 959100 -2319.366 -2319.366 -1.1142127 -1.3461546 -1.1616091 -0.83487434 -2319.366 0 959200 -2319.366 -2319.366 0.24798819 -0.73210492 0.53141552 0.94465397 -2319.366 0 959300 -2319.366 -2319.366 -0.088750094 0.67835352 -0.52701922 -0.41758458 -2319.366 0 959400 -2319.366 -2319.366 0.14387166 0.24651057 0.10524116 0.079863235 -2319.366 0 959500 -2319.366 -2319.366 0.0013809091 0.0059303338 -0.005161002 0.0033733953 -2319.366 0 959600 -2319.366 -2319.366 -0.00016786214 -0.00019531792 -0.00016796247 -0.00014030602 -2319.366 0 959665 -2319.366 -2319.366 -4.0448292e-08 2.0754156e-07 1.3059209e-07 -4.5947852e-07 -2319.366 0 Loop time of 1.34971 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.35677917 -2319.36604796 -2319.36604796 Force two-norm initial, final = 6.15051 8.51442e-10 Force max component initial, final = 5.35809 4.9603e-10 Final line search alpha, max atom move = 1 4.9603e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0211 | 1.0211 | 1.0211 | 0.0 | 75.66 Neigh | 0.16325 | 0.16325 | 0.16325 | 0.0 | 12.10 Comm | 0.051733 | 0.051733 | 0.051733 | 0.0 | 3.83 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.05 Other | | 0.1127 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 180 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959665 -2319.1841 -2319.1841 847.38472 -669.40513 899.56659 2311.9927 -2319.1841 0 959700 -2319.186 -2319.186 -253.33225 -336.2653 -194.24398 -229.48748 -2319.186 0 959800 -2319.1861 -2319.1861 -32.48215 -26.30646 -85.024602 13.884611 -2319.1861 0 959900 -2319.1861 -2319.1861 0.39941727 -0.093888431 6.9702994 -5.6781592 -2319.1861 0 960000 -2319.1861 -2319.1861 -1.6757295 -4.3019107 -4.357472 3.6321942 -2319.1861 0 960100 -2319.1861 -2319.1861 0.55191433 -1.3292033 2.8122448 0.17270147 -2319.1861 0 960200 -2319.1861 -2319.1861 0.11809645 0.79114442 -1.0554725 0.61861742 -2319.1861 0 960300 -2319.1861 -2319.1861 -0.079436285 -0.17987365 0.0271332 -0.085568407 -2319.1861 0 960325 -2319.1861 -2319.1861 0.003293892 -0.010810345 0.15516599 -0.13447396 -2319.1861 0 Loop time of 1.03265 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.18405004 -2319.18613013 -2319.18613013 Force two-norm initial, final = 2.87833 0.000231287 Force max component initial, final = 2.49625 0.000167539 Final line search alpha, max atom move = 1 0.000167539 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73798 | 0.73798 | 0.73798 | 0.0 | 71.46 Neigh | 0.17124 | 0.17124 | 0.17124 | 0.0 | 16.58 Comm | 0.041006 | 0.041006 | 0.041006 | 0.0 | 3.97 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.06 Other | | 0.08173 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 190 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960325 -2319.2136 -2319.2136 -151.14969 11.373902 -132.97597 -331.84699 -2319.2136 0 960400 -2319.2136 -2319.2136 3.5799298 4.370138 2.5664725 3.803179 -2319.2136 0 960500 -2319.2136 -2319.2136 0.22923285 0.86520892 0.072941401 -0.25045178 -2319.2136 0 960573 -2319.2136 -2319.2136 -0.08207087 -0.076239044 0.025027687 -0.19500125 -2319.2136 0 Loop time of 0.361685 on 1 procs for 248 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 = -2319.21357043 -2319.2136075 -2319.2136075 Force two-norm initial, final = 0.398232 0.000242992 Force max component initial, final = 0.358312 0.000210553 Final line search alpha, max atom move = 1 0.000210553 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27275 | 0.27275 | 0.27275 | 0.0 | 75.41 Neigh | 0.044298 | 0.044298 | 0.044298 | 0.0 | 12.25 Comm | 0.013976 | 0.013976 | 0.013976 | 0.0 | 3.86 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.06 Other | | 0.03039 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 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 : 960573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960573 -2319.4432 -2319.4432 -1085.3074 744.10589 -1119.6549 -2880.3732 -2319.4432 0 960600 -2319.4462 -2319.4462 -17.832397 23.299617 -38.588987 -38.207821 -2319.4462 0 960700 -2319.4464 -2319.4464 122.21184 80.594112 149.11849 136.92292 -2319.4464 0 960800 -2319.4464 -2319.4464 -0.33618382 -0.71015405 0.31335398 -0.6117514 -2319.4464 0 960900 -2319.4464 -2319.4464 0.36459404 0.84639814 -0.34139747 0.58878147 -2319.4464 0 960956 -2319.4464 -2319.4464 -0.41976588 -0.46389553 -0.24362776 -0.55177435 -2319.4464 0 Loop time of 0.601553 on 1 procs for 383 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.44317779 -2319.44641395 -2319.44641395 Force two-norm initial, final = 3.55709 0.000849495 Force max component initial, final = 3.11006 0.00059578 Final line search alpha, max atom move = 1 0.00059578 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42345 | 0.42345 | 0.42345 | 0.0 | 70.39 Neigh | 0.1066 | 0.1066 | 0.1066 | 0.0 | 17.72 Comm | 0.024066 | 0.024066 | 0.024066 | 0.0 | 4.00 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.05 Other | | 0.04705 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960956 -2319.8666 -2319.8666 -2057.6277 1388.1686 -2156.7683 -5404.2835 -2319.8666 0 961000 -2319.8772 -2319.8772 24.670067 -226.73801 228.00598 72.742227 -2319.8772 0 961100 -2319.8778 -2319.8778 81.27302 130.89374 23.09302 89.832301 -2319.8778 0 961200 -2319.8778 -2319.8778 -6.88272 0.71117174 -11.564264 -9.7950674 -2319.8778 0 961300 -2319.8778 -2319.8778 -1.779115 1.2209267 -5.5375964 -1.0206754 -2319.8778 0 961400 -2319.8778 -2319.8778 2.3579635 2.7662471 3.4163837 0.89125963 -2319.8778 0 961500 -2319.8778 -2319.8778 -0.021215553 -0.03206323 -0.015161322 -0.016422107 -2319.8778 0 961600 -2319.8778 -2319.8778 -0.0029656418 -0.002566837 -0.0040586097 -0.0022714788 -2319.8778 0 961700 -2319.8778 -2319.8778 -9.5406352e-08 -2.7651293e-07 -1.6823994e-07 1.5853382e-07 -2319.8778 0 961785 -2319.8778 -2319.8778 -1.0390079e-08 -1.2542499e-09 -3.3281256e-09 -2.658786e-08 -2319.8778 0 Loop time of 1.20606 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 = -2319.86657417 -2319.87781177 -2319.87781177 Force two-norm initial, final = 6.68355 5.17055e-11 Force max component initial, final = 5.83483 2.87066e-11 Final line search alpha, max atom move = 1 2.87066e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91191 | 0.91191 | 0.91191 | 0.0 | 75.61 Neigh | 0.14579 | 0.14579 | 0.14579 | 0.0 | 12.09 Comm | 0.04657 | 0.04657 | 0.04657 | 0.0 | 3.86 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.06 Other | | 0.1009 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 164 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961785 -2320.4642 -2320.4642 -2729.5204 2177.4111 -3073.9311 -7292.0413 -2320.4642 0 961800 -2320.4823 -2320.4823 -1418.5555 -10.605868 -46.342742 -4198.718 -2320.4823 0 961900 -2320.4857 -2320.4857 20.879469 22.636508 231.31358 -191.31168 -2320.4857 0 962000 -2320.4859 -2320.4859 -5.1140799 14.025801 32.848444 -62.216485 -2320.4859 0 962100 -2320.4859 -2320.4859 6.3554679 -2.9107695 12.260747 9.7164259 -2320.4859 0 962200 -2320.4859 -2320.4859 -0.66328782 -0.49380929 1.982413 -3.4784672 -2320.4859 0 962300 -2320.4859 -2320.4859 0.16163742 0.19482095 0.20234672 0.087744591 -2320.4859 0 962400 -2320.4859 -2320.4859 -0.022794461 -0.031717808 -0.046595497 0.0099299229 -2320.4859 0 962500 -2320.4859 -2320.4859 -1.7484569e-05 -0.00045787092 0.00031460108 9.0816132e-05 -2320.4859 0 962600 -2320.4859 -2320.4859 4.8764461e-08 7.7766273e-08 -6.6732774e-08 1.3525988e-07 -2320.4859 0 962601 -2320.4859 -2320.4859 -5.2625819e-07 -6.168922e-07 -7.1735604e-07 -2.4452631e-07 -2320.4859 0 Loop time of 1.19896 on 1 procs for 816 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 = -2320.46415776 -2320.48586366 -2320.48586366 Force two-norm initial, final = 9.17762 1.06993e-09 Force max component initial, final = 7.87194 7.74301e-10 Final line search alpha, max atom move = 1 7.74301e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8978 | 0.8978 | 0.8978 | 0.0 | 74.88 Neigh | 0.14751 | 0.14751 | 0.14751 | 0.0 | 12.30 Comm | 0.045317 | 0.045317 | 0.045317 | 0.0 | 3.78 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.06 Other | | 0.1075 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 166 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962601 -2321.1947 -2321.1947 -3325.9534 2825.0963 -4009.871 -8793.0853 -2321.1947 0 962700 -2321.2267 -2321.2267 86.123105 188.54775 111.03759 -41.216025 -2321.2267 0 962800 -2321.2269 -2321.2269 44.035228 31.993644 48.39154 51.720501 -2321.2269 0 962900 -2321.2269 -2321.2269 -1.1522845 -4.181171 3.6635899 -2.9392725 -2321.2269 0 963000 -2321.2269 -2321.2269 -1.2332776 -7.5047309 0.083669811 3.7212284 -2321.2269 0 963100 -2321.2269 -2321.2269 0.20588611 0.32870584 1.7329914 -1.4440389 -2321.2269 0 963200 -2321.2269 -2321.2269 -0.02030116 -0.1430433 0.012879327 0.069260492 -2321.2269 0 963300 -2321.2269 -2321.2269 0.028260434 0.036158029 0.04759523 0.0010280431 -2321.2269 0 963400 -2321.2269 -2321.2269 4.2109492e-07 2.816308e-06 2.8373406e-06 -4.3903639e-06 -2321.2269 0 963500 -2321.2269 -2321.2269 -2.0504704e-08 1.2180795e-08 -1.0299139e-08 -6.3395766e-08 -2321.2269 0 963518 -2321.2269 -2321.2269 -1.0952182e-08 -2.0030805e-08 4.0248429e-09 -1.6850584e-08 -2321.2269 0 Loop time of 1.37556 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.19471221 -2321.22687175 -2321.22687175 Force two-norm initial, final = 11.2468 4.53922e-11 Force max component initial, final = 9.4907 2.1613e-11 Final line search alpha, max atom move = 1 2.1613e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0078 | 1.0078 | 1.0078 | 0.0 | 73.26 Neigh | 0.20193 | 0.20193 | 0.20193 | 0.0 | 14.68 Comm | 0.053616 | 0.053616 | 0.053616 | 0.0 | 3.90 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.06 Other | | 0.1113 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 227 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963518 -2321.9885 -2321.9885 -3685.6381 3538.6649 -4887.5979 -9707.9813 -2321.9885 0 963600 -2322.0258 -2322.0258 15.482045 85.838504 -28.847724 -10.544645 -2322.0258 0 963700 -2322.0265 -2322.0265 -9.0044793 -7.0793443 -13.385783 -6.5483106 -2322.0265 0 963800 -2322.0265 -2322.0265 0.93224305 3.1507761 -3.5220166 3.1679697 -2322.0265 0 963900 -2322.0265 -2322.0265 0.012020512 -0.32258078 0.33139475 0.027247568 -2322.0265 0 964000 -2322.0265 -2322.0265 0.38499699 1.3241333 0.080005279 -0.24914764 -2322.0265 0 964100 -2322.0265 -2322.0265 0.10195197 0.18834137 -0.10956593 0.22708045 -2322.0265 0 964200 -2322.0265 -2322.0265 0.065689234 0.14513353 -0.021424328 0.073358499 -2322.0265 0 964300 -2322.0265 -2322.0265 -0.0035762482 -0.0052840217 -0.0010871782 -0.0043575447 -2322.0265 0 964400 -2322.0265 -2322.0265 -3.8624271e-06 -6.1653521e-05 4.7083519e-05 2.9827211e-06 -2322.0265 0 964403 -2322.0265 -2322.0265 1.0596881e-06 3.6731643e-08 -1.1604895e-06 4.302822e-06 -2322.0265 0 Loop time of 1.30604 on 1 procs for 885 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.98853207 -2322.02653243 -2322.02653243 Force two-norm initial, final = 12.7218 1.10005e-08 Force max component initial, final = 10.476 4.64348e-09 Final line search alpha, max atom move = 1 4.64348e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97421 | 0.97421 | 0.97421 | 0.0 | 74.59 Neigh | 0.173 | 0.173 | 0.173 | 0.0 | 13.25 Comm | 0.049968 | 0.049968 | 0.049968 | 0.0 | 3.83 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.06 Other | | 0.1079 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 194 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964403 -2322.7277 -2322.7277 -3269.5976 4379.6469 -5629.625 -8558.8146 -2322.7277 0 964500 -2322.759 -2322.759 -180.59997 -127.78726 -83.51534 -330.49729 -2322.759 0 964600 -2322.7595 -2322.7595 0.57828638 21.2467 -29.081353 9.5695127 -2322.7595 0 964700 -2322.7595 -2322.7595 7.8595609 16.326048 0.89986321 6.3527718 -2322.7595 0 964800 -2322.7595 -2322.7595 -0.60645339 -1.8822094 -0.51580556 0.57865482 -2322.7595 0 964900 -2322.7595 -2322.7595 -0.3041512 -0.64319653 -0.081356763 -0.18790031 -2322.7595 0 965000 -2322.7595 -2322.7595 0.039192609 -0.11114371 -0.20818031 0.43690184 -2322.7595 0 965100 -2322.7595 -2322.7595 0.19814834 0.075927464 0.40740408 0.11111349 -2322.7595 0 965200 -2322.7595 -2322.7595 -0.0095646509 -0.052781044 -0.042487517 0.066574609 -2322.7595 0 965300 -2322.7595 -2322.7595 -0.00027733082 0.00051061815 0.0006378802 -0.0019804908 -2322.7595 0 965400 -2322.7595 -2322.7595 -4.7643064e-05 -2.1333323e-05 4.8418998e-06 -0.00012643777 -2322.7595 0 965500 -2322.7595 -2322.7595 8.7198077e-08 3.1279625e-08 2.550994e-08 2.0480467e-07 -2322.7595 0 965568 -2322.7595 -2322.7595 -9.2366672e-08 8.6684516e-08 -1.5884087e-07 -2.0494366e-07 -2322.7595 0 Loop time of 1.63323 on 1 procs for 1165 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.72768566 -2322.75952804 -2322.75952804 Force two-norm initial, final = 12.3547 2.96745e-10 Force max component initial, final = 9.23377 2.21118e-10 Final line search alpha, max atom move = 1 2.21118e-10 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2777 | 1.2777 | 1.2777 | 0.0 | 78.23 Neigh | 0.15047 | 0.15047 | 0.15047 | 0.0 | 9.21 Comm | 0.061413 | 0.061413 | 0.061413 | 0.0 | 3.76 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.06 Other | | 0.1425 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 169 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965568 -2323.2298 -2323.2298 -2149.9809 5316.1508 -6068.5914 -5697.502 -2323.2298 0 965600 -2323.2439 -2323.2439 42.373114 195.4324 -259.64076 191.32771 -2323.2439 0 965700 -2323.2449 -2323.2449 -4.1485397 -161.77375 -4.9378561 154.26598 -2323.2449 0 965800 -2323.2449 -2323.2449 -9.0768195 -12.403336 -0.67168902 -14.155433 -2323.2449 0 965900 -2323.2449 -2323.2449 0.7102446 2.0303194 -0.56736786 0.66778222 -2323.2449 0 966000 -2323.2449 -2323.2449 -0.002500655 -0.011786863 -0.028064729 0.032349627 -2323.2449 0 966100 -2323.2449 -2323.2449 -0.00016154353 -0.00079619955 -0.0022748927 0.0025864616 -2323.2449 0 966200 -2323.2449 -2323.2449 -9.6018709e-06 3.5323715e-05 -3.8555475e-05 -2.5573853e-05 -2323.2449 0 966272 -2323.2449 -2323.2449 -2.5504173e-07 -3.5131796e-06 -3.1273677e-06 5.875422e-06 -2323.2449 0 Loop time of 1.04502 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.22979096 -2323.24491591 -2323.24491591 Force two-norm initial, final = 10.8242 8.1692e-09 Force max component initial, final = 6.54587 6.33777e-09 Final line search alpha, max atom move = 1 6.33777e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77645 | 0.77645 | 0.77645 | 0.0 | 74.30 Neigh | 0.14054 | 0.14054 | 0.14054 | 0.0 | 13.45 Comm | 0.040639 | 0.040639 | 0.040639 | 0.0 | 3.89 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.05 Other | | 0.08668 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 156 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966272 -2323.2718 -2323.2718 -121.15382 6049.2755 -6088.013 -324.72397 -2323.2718 0 966300 -2323.2736 -2323.2736 -5.8517489 -0.47562661 -1.3377207 -15.7419 -2323.2736 0 966400 -2323.2736 -2323.2736 -0.88375887 1.0324448 -3.8625626 0.17884121 -2323.2736 0 966500 -2323.2736 -2323.2736 -0.53501714 -1.3022765 -0.86711002 0.56433514 -2323.2736 0 966595 -2323.2736 -2323.2736 0.011968455 -0.86108358 0.51772346 0.37926548 -2323.2736 0 Loop time of 0.446913 on 1 procs for 323 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 = -2323.27177976 -2323.27361637 -2323.27361637 Force two-norm initial, final = 9.26347 0.00116076 Force max component initial, final = 6.56598 0.000928424 Final line search alpha, max atom move = 1 0.000928424 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35149 | 0.35149 | 0.35149 | 0.0 | 78.65 Neigh | 0.03885 | 0.03885 | 0.03885 | 0.0 | 8.69 Comm | 0.016815 | 0.016815 | 0.016815 | 0.0 | 3.76 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.06 Other | | 0.03944 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 966595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966595 -2322.6662 -2322.6662 2746.7497 6407.0005 -5556.6827 7389.9313 -2322.6662 0 966600 -2322.6812 -2322.6812 -3490.2582 292.76177 -7135.5665 -3627.9698 -2322.6812 0 966700 -2322.6884 -2322.6884 -32.320516 -97.16997 -222.54467 222.7531 -2322.6884 0 966800 -2322.6889 -2322.6889 10.614331 -31.917589 30.443065 33.317516 -2322.6889 0 966900 -2322.6889 -2322.6889 -2.8976122 -4.0669917 -1.4891269 -3.136718 -2322.6889 0 967000 -2322.6889 -2322.6889 1.236585 0.72341807 1.7318592 1.2544777 -2322.6889 0 967100 -2322.6889 -2322.6889 0.90097719 0.25768636 0.90277058 1.5424746 -2322.6889 0 967200 -2322.6889 -2322.6889 -0.35040406 -0.1856275 -0.20466134 -0.66092334 -2322.6889 0 967300 -2322.6889 -2322.6889 -9.5627459e-06 0.00013527404 -0.00070563356 0.00054167127 -2322.6889 0 967397 -2322.6889 -2322.6889 -6.2453591e-05 -2.2981863e-05 -1.3742968e-05 -0.00015063594 -2322.6889 0 Loop time of 1.17429 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 = -2322.66616505 -2322.68888712 -2322.68888712 Force two-norm initial, final = 12.3859 1.67251e-07 Force max component initial, final = 7.97005 1.62452e-07 Final line search alpha, max atom move = 1 1.62452e-07 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87156 | 0.87156 | 0.87156 | 0.0 | 74.22 Neigh | 0.15879 | 0.15879 | 0.15879 | 0.0 | 13.52 Comm | 0.045573 | 0.045573 | 0.045573 | 0.0 | 3.88 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.06 Other | | 0.0975 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 180 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967397 -2321.384 -2321.384 5931.1428 6192.2277 -4512.9652 16114.166 -2321.384 0 967400 -2321.3962 -2321.3962 5775.7263 1016.0081 2543.8646 13767.306 -2321.3962 0 967500 -2321.4785 -2321.4785 -1504.6566 -1587.5765 -2183.0514 -743.34186 -2321.4785 0 967600 -2321.4795 -2321.4795 -14.715158 -14.988862 -20.358109 -8.7985026 -2321.4795 0 967700 -2321.4796 -2321.4796 -9.2743204 -22.076157 4.7470862 -10.493891 -2321.4796 0 967800 -2321.4796 -2321.4796 -1.3654989 4.3676264 -12.330015 3.8658921 -2321.4796 0 967900 -2321.4796 -2321.4796 -0.35457877 -0.87647011 0.16193075 -0.34919695 -2321.4796 0 968000 -2321.4796 -2321.4796 -0.12109525 0.16057903 -0.25699456 -0.26687022 -2321.4796 0 968100 -2321.4796 -2321.4796 0.015645004 0.098991617 -0.1033643 0.05130769 -2321.4796 0 968200 -2321.4796 -2321.4796 9.6820475e-05 0.00046851815 0.00076096925 -0.00093902598 -2321.4796 0 968300 -2321.4796 -2321.4796 3.2112734e-06 1.3173594e-05 -2.1830482e-06 -1.3567256e-06 -2321.4796 0 968400 -2321.4796 -2321.4796 5.628349e-08 -2.123333e-07 -3.8545418e-08 4.1972919e-07 -2321.4796 0 968442 -2321.4796 -2321.4796 1.1355105e-07 1.7503515e-07 7.202085e-08 9.3597132e-08 -2321.4796 0 Loop time of 1.57673 on 1 procs for 1045 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.38395237 -2321.47956391 -2321.47956391 Force two-norm initial, final = 19.9936 3.07494e-10 Force max component initial, final = 17.3818 1.88847e-10 Final line search alpha, max atom move = 1 1.88847e-10 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1367 | 1.1367 | 1.1367 | 0.0 | 72.09 Neigh | 0.24937 | 0.24937 | 0.24937 | 0.0 | 15.82 Comm | 0.06255 | 0.06255 | 0.06255 | 0.0 | 3.97 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.06 Other | | 0.127 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 281 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968442 -2319.601 -2319.601 8518.5726 5144.9902 -3321.6643 23732.392 -2319.601 0 968500 -2319.7872 -2319.7872 175.42467 -50.88466 189.9931 387.16556 -2319.7872 0 968600 -2319.7947 -2319.7947 -244.17672 -137.61906 67.87107 -662.78217 -2319.7947 0 968700 -2319.7948 -2319.7948 -59.30982 -84.56215 -30.799674 -62.567636 -2319.7948 0 968800 -2319.7948 -2319.7948 11.65349 -10.862999 19.075848 26.747621 -2319.7948 0 968900 -2319.7948 -2319.7948 -1.403721 -0.097892079 1.7977496 -5.9110206 -2319.7948 0 969000 -2319.7948 -2319.7948 -2.7118937 -2.2670051 -2.015699 -3.8529771 -2319.7948 0 969100 -2319.7948 -2319.7948 -0.20403366 -1.2554137 0.36148254 0.28183015 -2319.7948 0 969200 -2319.7948 -2319.7948 -0.77562337 -1.5049993 -2.8777402 2.0558695 -2319.7948 0 969300 -2319.7948 -2319.7948 -0.0007730021 0.0016104286 -0.00299036 -0.00093907488 -2319.7948 0 969400 -2319.7948 -2319.7948 -0.0035603099 -0.0062817135 -0.00065527608 -0.00374394 -2319.7948 0 969401 -2319.7948 -2319.7948 5.0913277e-05 0.00011069192 0.0001843928 -0.00014234489 -2319.7948 0 Loop time of 1.44784 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.6010264 -2319.79484585 -2319.79484585 Force two-norm initial, final = 27.5976 7.05012e-07 Force max component initial, final = 25.6077 1.99082e-07 Final line search alpha, max atom move = 1 1.99082e-07 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.044 | 1.044 | 1.044 | 0.0 | 72.11 Neigh | 0.22868 | 0.22868 | 0.22868 | 0.0 | 15.79 Comm | 0.05727 | 0.05727 | 0.05727 | 0.0 | 3.96 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.06 Other | | 0.1169 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 258 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969401 -2317.5929 -2317.5929 10062.974 3730.5526 -2195.596 28653.965 -2317.5929 0 969500 -2317.856 -2317.856 -418.51946 283.67671 -850.25513 -688.97995 -2317.856 0 969600 -2317.859 -2317.859 -138.401 -101.38445 -146.74024 -167.0783 -2317.859 0 969700 -2317.8592 -2317.8592 12.038417 -14.338975 38.294482 12.159743 -2317.8592 0 969800 -2317.8592 -2317.8592 -1.7231871 5.8625206 2.1982697 -13.230351 -2317.8592 0 969900 -2317.8592 -2317.8592 -4.160746 -0.20468691 -0.084515589 -12.193036 -2317.8592 0 970000 -2317.8592 -2317.8592 -1.090648 -2.6178477 -0.093032557 -0.56106365 -2317.8592 0 970100 -2317.8592 -2317.8592 -0.19336392 -0.026096175 -0.18386497 -0.37013062 -2317.8592 0 970200 -2317.8592 -2317.8592 -0.0018677088 -0.0038422378 0.0065373034 -0.0082981919 -2317.8592 0 970293 -2317.8592 -2317.8592 2.7933638e-05 -2.1281396e-05 0.00020961463 -0.00010453232 -2317.8592 0 Loop time of 1.3768 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.59291986 -2317.85917428 -2317.85917428 Force two-norm initial, final = 32.6609 2.58205e-07 Force max component initial, final = 30.9331 2.26426e-07 Final line search alpha, max atom move = 1 2.26426e-07 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96854 | 0.96854 | 0.96854 | 0.0 | 70.35 Neigh | 0.24331 | 0.24331 | 0.24331 | 0.0 | 17.67 Comm | 0.055557 | 0.055557 | 0.055557 | 0.0 | 4.04 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.06 Other | | 0.1085 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 275 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970293 -2315.5821 -2315.5821 10621.043 2408.6875 -1311.1323 30765.574 -2315.5821 0 970300 -2315.783 -2315.783 2486.5921 1166.3679 1710.1765 4583.2319 -2315.783 0 970400 -2315.8741 -2315.8741 -50.676059 371.42298 -239.13886 -284.31229 -2315.8741 0 970500 -2315.8762 -2315.8762 1.0246489 86.723883 -105.14223 21.492292 -2315.8762 0 970600 -2315.8762 -2315.8762 -3.0903744 -5.4423076 -1.3133909 -2.5154247 -2315.8762 0 970700 -2315.8762 -2315.8762 0.41817331 2.9099816 -0.38295351 -1.2725082 -2315.8762 0 970800 -2315.8762 -2315.8762 0.0057325098 -0.0019279897 -0.0043663554 0.023491874 -2315.8762 0 970827 -2315.8762 -2315.8762 0.0089167601 0.29927876 -0.51867575 0.24614727 -2315.8762 0 Loop time of 0.849533 on 1 procs for 534 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.58206765 -2315.87624075 -2315.87624075 Force two-norm initial, final = 34.7906 0.000718167 Force max component initial, final = 33.232 0.000560601 Final line search alpha, max atom move = 1 0.000560601 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58139 | 0.58139 | 0.58139 | 0.0 | 68.44 Neigh | 0.16736 | 0.16736 | 0.16736 | 0.0 | 19.70 Comm | 0.034806 | 0.034806 | 0.034806 | 0.0 | 4.10 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.06 Other | | 0.06538 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 189 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970827 -2313.7056 -2313.7056 10068.824 846.52768 -749.71676 30109.663 -2313.7056 0 970900 -2313.98 -2313.98 275.81929 161.3172 627.80555 38.335112 -2313.98 0 971000 -2313.9831 -2313.9831 -100.0752 3.7673558 -95.222009 -208.77095 -2313.9831 0 971100 -2313.9832 -2313.9832 -22.841503 -25.482059 6.8067649 -49.849214 -2313.9832 0 971200 -2313.9832 -2313.9832 -32.159571 -65.249318 -16.657045 -14.57235 -2313.9832 0 971300 -2313.9832 -2313.9832 5.3329106 5.018479 12.164529 -1.1842759 -2313.9832 0 971400 -2313.9832 -2313.9832 0.6435057 1.3055386 -0.40774684 1.0327253 -2313.9832 0 971500 -2313.9832 -2313.9832 0.075023609 0.14791461 -0.029743728 0.10689995 -2313.9832 0 971587 -2313.9832 -2313.9832 0.0021546297 0.0012240837 0.0028456009 0.0023942046 -2313.9832 0 Loop time of 1.21729 on 1 procs for 760 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.70558692 -2313.98320713 -2313.98320713 Force two-norm initial, final = 33.938 4.247e-06 Force max component initial, final = 32.5443 3.07748e-06 Final line search alpha, max atom move = 1 3.07748e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84061 | 0.84061 | 0.84061 | 0.0 | 69.06 Neigh | 0.23194 | 0.23194 | 0.23194 | 0.0 | 19.05 Comm | 0.049912 | 0.049912 | 0.049912 | 0.0 | 4.10 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.05 Other | | 0.09409 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 260 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971587 -2312.0158 -2312.0158 9278.8932 0.42183407 -381.0708 28217.329 -2312.0158 0 971600 -2312.2127 -2312.2127 525.30388 -3055.3419 -713.40295 5344.6564 -2312.2127 0 971700 -2312.255 -2312.255 -91.737257 7.3963345 -204.74606 -77.862049 -2312.255 0 971800 -2312.2566 -2312.2566 -16.250201 -34.407906 36.886383 -51.229079 -2312.2566 0 971900 -2312.2566 -2312.2566 -16.424442 -28.975908 -30.818731 10.521314 -2312.2566 0 972000 -2312.2566 -2312.2566 17.775339 16.074101 5.1425252 32.10939 -2312.2566 0 972100 -2312.2566 -2312.2566 -1.0583382 -6.1012141 7.4368748 -4.5106754 -2312.2566 0 972191 -2312.2566 -2312.2566 -0.14468428 0.22302681 -0.41238573 -0.24469391 -2312.2566 0 Loop time of 1.03434 on 1 procs for 604 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.01582429 -2312.25662475 -2312.25662475 Force two-norm initial, final = 31.7625 0.000577158 Force max component initial, final = 30.5183 0.000446257 Final line search alpha, max atom move = 1 0.000446257 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65599 | 0.65599 | 0.65599 | 0.0 | 63.42 Neigh | 0.25789 | 0.25789 | 0.25789 | 0.0 | 24.93 Comm | 0.04493 | 0.04493 | 0.04493 | 0.0 | 4.34 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.05 Other | | 0.07488 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 291 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972191 -2310.5362 -2310.5362 8310.4691 -467.79677 -147.68166 25546.886 -2310.5362 0 972200 -2310.6893 -2310.6893 -7995.9443 -8323.9222 -17363.602 1699.6911 -2310.6893 0 972300 -2310.7322 -2310.7322 -228.6716 -604.18995 161.30365 -243.12851 -2310.7322 0 972400 -2310.7326 -2310.7326 13.930578 10.356767 11.722695 19.712273 -2310.7326 0 972500 -2310.7326 -2310.7326 -1.2438965 -3.0992829 4.9501681 -5.5825746 -2310.7326 0 972600 -2310.7326 -2310.7326 0.82207452 -0.55006123 0.98528521 2.0309996 -2310.7326 0 972700 -2310.7326 -2310.7326 0.55310206 0.83012899 3.634826 -2.8056488 -2310.7326 0 972800 -2310.7326 -2310.7326 0.078569575 0.053964576 0.19450067 -0.012756522 -2310.7326 0 972900 -2310.7326 -2310.7326 0.073118707 0.043993618 0.082471932 0.092890573 -2310.7326 0 973000 -2310.7326 -2310.7326 0.0015209457 0.011503871 -0.0040911653 -0.0028498681 -2310.7326 0 973018 -2310.7326 -2310.7326 0.0057719374 0.010878292 0.00055343093 0.0058840892 -2310.7326 0 Loop time of 1.31067 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.53620173 -2310.73264008 -2310.73264008 Force two-norm initial, final = 28.7348 1.4068e-05 Force max component initial, final = 27.647 1.17803e-05 Final line search alpha, max atom move = 1 1.17803e-05 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90646 | 0.90646 | 0.90646 | 0.0 | 69.16 Neigh | 0.24732 | 0.24732 | 0.24732 | 0.0 | 18.87 Comm | 0.053575 | 0.053575 | 0.053575 | 0.0 | 4.09 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.06 Other | | 0.1024 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 277 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973018 -2310.7907 -2310.7907 -283.09675 -66.883206 104.2308 -886.63785 -2310.7907 0 973100 -2310.791 -2310.791 22.827748 0.97855458 53.096016 14.408673 -2310.791 0 973200 -2310.791 -2310.791 0.23436349 -5.4869342 7.619739 -1.4297144 -2310.791 0 973300 -2310.791 -2310.791 1.4042115 0.60072829 1.6194505 1.9924558 -2310.791 0 973400 -2310.791 -2310.791 0.20473227 0.22648387 0.15804076 0.22967218 -2310.791 0 973425 -2310.791 -2310.791 -0.1482427 -0.025537942 -0.067109745 -0.35208042 -2310.791 0 Loop time of 0.613143 on 1 procs for 407 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.79074163 -2310.79101538 -2310.79101538 Force two-norm initial, final = 1.00574 0.000419388 Force max component initial, final = 0.960078 0.000381244 Final line search alpha, max atom move = 1 0.000381244 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44424 | 0.44424 | 0.44424 | 0.0 | 72.45 Neigh | 0.094335 | 0.094335 | 0.094335 | 0.0 | 15.39 Comm | 0.024202 | 0.024202 | 0.024202 | 0.0 | 3.95 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.06 Other | | 0.04993 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973425 -2309.3273 -2309.3273 7187.3322 -808.82055 -21.622577 22392.44 -2309.3273 0 973500 -2309.4752 -2309.4752 81.577039 1184.1754 1194.1677 -2133.612 -2309.4752 0 973600 -2309.4781 -2309.4781 -100.10837 -122.92178 -71.75694 -105.64637 -2309.4781 0 973700 -2309.4782 -2309.4782 -5.2040182 2.0078111 -13.756546 -3.8633197 -2309.4782 0 973800 -2309.4782 -2309.4782 4.735576 -0.34549327 3.6134229 10.938798 -2309.4782 0 973900 -2309.4782 -2309.4782 -1.2221418 1.0006327 -1.2094765 -3.4575816 -2309.4782 0 974000 -2309.4782 -2309.4782 -0.03436021 0.014455274 0.25744025 -0.37497616 -2309.4782 0 974100 -2309.4782 -2309.4782 -0.00086168274 -0.0014115436 -0.00091965808 -0.00025384655 -2309.4782 0 974200 -2309.4782 -2309.4782 2.7951564e-07 -1.2341616e-05 -1.1154386e-05 2.4334549e-05 -2309.4782 0 974300 -2309.4782 -2309.4782 -7.9354548e-08 -1.1793582e-07 -1.3379677e-07 1.3668948e-08 -2309.4782 0 974312 -2309.4782 -2309.4782 -3.839299e-08 -1.1874148e-07 -1.4897836e-07 1.5254087e-07 -2309.4782 0 Loop time of 1.40199 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.32734339 -2309.47818808 -2309.47818808 Force two-norm initial, final = 25.1818 2.66781e-10 Force max component initial, final = 24.2467 1.65171e-10 Final line search alpha, max atom move = 1 1.65171e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97132 | 0.97132 | 0.97132 | 0.0 | 69.28 Neigh | 0.2619 | 0.2619 | 0.2619 | 0.0 | 18.68 Comm | 0.056949 | 0.056949 | 0.056949 | 0.0 | 4.06 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.06 Other | | 0.1109 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59564 ave 59564 max 59564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59564 Ave neighs/atom = 513.483 Neighbor list builds = 292 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974312 -2308.2606 -2308.2606 6012.4387 -1035.6976 39.888831 19033.125 -2308.2606 0 974400 -2308.369 -2308.369 -245.01388 -500.87518 -155.22747 -78.938974 -2308.369 0 974500 -2308.3709 -2308.3709 1.1819972 -74.437543 31.856629 46.126905 -2308.3709 0 974600 -2308.3709 -2308.3709 -2.9256441 4.0466244 -9.8281843 -2.9953724 -2308.3709 0 974700 -2308.3709 -2308.3709 -0.98510192 -0.64539733 -0.51587774 -1.7940307 -2308.3709 0 974782 -2308.3709 -2308.3709 -0.19742109 -0.76657396 -0.26335246 0.43766314 -2308.3709 0 Loop time of 0.833799 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.2606048 -2308.37093229 -2308.37093229 Force two-norm initial, final = 21.4165 0.00127625 Force max component initial, final = 20.6198 0.000830891 Final line search alpha, max atom move = 1 0.000830891 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51404 | 0.51404 | 0.51404 | 0.0 | 61.65 Neigh | 0.22537 | 0.22537 | 0.22537 | 0.0 | 27.03 Comm | 0.035975 | 0.035975 | 0.035975 | 0.0 | 4.31 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.05 Other | | 0.05793 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 252 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974782 -2307.3834 -2307.3834 4880.4981 -1124.7188 23.388615 15742.825 -2307.3834 0 974800 -2307.4496 -2307.4496 -5.9709073 -1472.8958 680.5247 774.4584 -2307.4496 0 974900 -2307.459 -2307.459 68.204055 138.63997 108.4003 -42.428108 -2307.459 0 975000 -2307.4598 -2307.4598 -2.4934902 12.11424 -18.910677 -0.6840336 -2307.4598 0 975100 -2307.4598 -2307.4598 -3.5535486 -1.4349072 -6.6842307 -2.5415079 -2307.4598 0 975200 -2307.4598 -2307.4598 0.30002181 -0.56194438 0.21083811 1.2511717 -2307.4598 0 975249 -2307.4598 -2307.4598 0.42543009 0.40319228 0.14507247 0.72802554 -2307.4598 0 Loop time of 0.811016 on 1 procs for 467 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.38342572 -2307.45983085 -2307.45983085 Force two-norm initial, final = 17.7273 0.00103999 Force max component initial, final = 17.0628 0.000789069 Final line search alpha, max atom move = 1 0.000789069 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51136 | 0.51136 | 0.51136 | 0.0 | 63.05 Neigh | 0.20753 | 0.20753 | 0.20753 | 0.0 | 25.59 Comm | 0.034566 | 0.034566 | 0.034566 | 0.0 | 4.26 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.05 Other | | 0.05707 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 232 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975249 -2306.6857 -2306.6857 3890.8959 -1008.8343 108.06461 12573.457 -2306.6857 0 975300 -2306.7328 -2306.7328 484.39219 -269.70172 350.64705 1372.2312 -2306.7328 0 975400 -2306.7347 -2306.7347 55.349951 28.943503 106.56002 30.546329 -2306.7347 0 975500 -2306.7351 -2306.7351 56.176877 56.291493 35.610995 76.628143 -2306.7351 0 975600 -2306.7351 -2306.7351 -7.5196149 -15.075202 -0.66215623 -6.821486 -2306.7351 0 975700 -2306.7351 -2306.7351 -4.9020168 -7.6273657 -6.7247917 -0.35389315 -2306.7351 0 975800 -2306.7351 -2306.7351 0.023963708 0.20455401 0.083917774 -0.21658066 -2306.7351 0 975900 -2306.7351 -2306.7351 0.0019104449 -0.026189706 -0.0042301685 0.036151209 -2306.7351 0 976000 -2306.7351 -2306.7351 0.0010157035 0.0009051868 0.0010763506 0.0010655732 -2306.7351 0 976055 -2306.7351 -2306.7351 -6.4249688e-07 1.1855211e-06 -1.7196884e-06 -1.3933233e-06 -2306.7351 0 Loop time of 1.25802 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 = -2306.68574553 -2306.73512151 -2306.73512151 Force two-norm initial, final = 14.1643 2.8796e-09 Force max component initial, final = 13.6328 1.86509e-09 Final line search alpha, max atom move = 1 1.86509e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88346 | 0.88346 | 0.88346 | 0.0 | 70.23 Neigh | 0.22486 | 0.22486 | 0.22486 | 0.0 | 17.87 Comm | 0.050318 | 0.050318 | 0.050318 | 0.0 | 4.00 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.06 Other | | 0.09851 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 250 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976055 -2306.1574 -2306.1574 2958.3828 -748.94139 87.147712 9536.942 -2306.1574 0 976100 -2306.1848 -2306.1848 152.53388 280.69934 -78.793662 255.69598 -2306.1848 0 976200 -2306.1861 -2306.1861 3.2180709 1.9165963 7.3989781 0.33863846 -2306.1861 0 976300 -2306.1862 -2306.1862 5.6736873 -1.1094589 9.4391872 8.6913336 -2306.1862 0 976400 -2306.1862 -2306.1862 7.3710757 2.1063585 7.424537 12.582332 -2306.1862 0 976500 -2306.1862 -2306.1862 -1.5698101 1.0331476 -3.4791931 -2.2633849 -2306.1862 0 976600 -2306.1862 -2306.1862 1.1585148 0.40650913 2.0987108 0.97032452 -2306.1862 0 976700 -2306.1862 -2306.1862 -0.47873919 -0.68367984 0.26384522 -1.016383 -2306.1862 0 976800 -2306.1862 -2306.1862 -0.090094431 -0.061606626 -0.013239224 -0.19543744 -2306.1862 0 976830 -2306.1862 -2306.1862 -0.0023984912 -0.0016442252 -0.00043591125 -0.0051153372 -2306.1862 0 Loop time of 1.14332 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.15739841 -2306.18616259 -2306.18616259 Force two-norm initial, final = 10.7392 9.82102e-05 Force max component initial, final = 10.3437 2.83991e-05 Final line search alpha, max atom move = 1 2.83991e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84818 | 0.84818 | 0.84818 | 0.0 | 74.19 Neigh | 0.1558 | 0.1558 | 0.1558 | 0.0 | 13.63 Comm | 0.044282 | 0.044282 | 0.044282 | 0.0 | 3.87 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.06 Other | | 0.09421 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59548 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59548 Ave neighs/atom = 513.345 Neighbor list builds = 174 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976830 -2305.7908 -2305.7908 1956.4137 -646.72405 6.0709423 6509.8942 -2305.7908 0 976900 -2305.8044 -2305.8044 -33.508906 -21.244927 -68.229319 -11.052471 -2305.8044 0 977000 -2305.8047 -2305.8047 -27.919815 -0.92035755 -36.644617 -46.194469 -2305.8047 0 977100 -2305.8047 -2305.8047 -2.641303 -4.0191994 -1.0118598 -2.8928497 -2305.8047 0 977200 -2305.8047 -2305.8047 0.91827527 -0.18818157 1.5433543 1.3996531 -2305.8047 0 977300 -2305.8047 -2305.8047 -0.22924256 0.2504612 0.95403355 -1.8922224 -2305.8047 0 977400 -2305.8047 -2305.8047 0.083718751 0.091730455 0.13969617 0.019729624 -2305.8047 0 977500 -2305.8047 -2305.8047 -0.0043489486 -0.0066605174 -0.010919733 0.0045334046 -2305.8047 0 977600 -2305.8047 -2305.8047 0.0023569839 0.0038966673 0.0018445643 0.0013297202 -2305.8047 0 977700 -2305.8047 -2305.8047 -5.4309072e-05 -3.0731575e-05 1.4943506e-05 -0.00014713915 -2305.8047 0 977733 -2305.8047 -2305.8047 -9.2733521e-06 -2.6416663e-07 -1.0969265e-05 -1.6586625e-05 -2305.8047 0 Loop time of 1.282 on 1 procs for 903 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.7908486 -2305.80466781 -2305.80466781 Force two-norm initial, final = 7.34694 2.25716e-08 Force max component initial, final = 7.06226 1.79941e-08 Final line search alpha, max atom move = 1 1.79941e-08 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9871 | 0.9871 | 0.9871 | 0.0 | 77.00 Neigh | 0.13475 | 0.13475 | 0.13475 | 0.0 | 10.51 Comm | 0.048896 | 0.048896 | 0.048896 | 0.0 | 3.81 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.06 Other | | 0.1103 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977733 -2305.5817 -2305.5817 1082.5291 -367.00105 -47.19175 3661.78 -2305.5817 0 977800 -2305.5861 -2305.5861 -4.5866111 6.1960289 -7.6583636 -12.297499 -2305.5861 0 977900 -2305.5862 -2305.5862 3.0987727 2.8442146 4.3249888 2.1271147 -2305.5862 0 978000 -2305.5862 -2305.5862 3.3896133 2.7468597 4.7117334 2.7102468 -2305.5862 0 978100 -2305.5862 -2305.5862 0.66697401 3.8663292 -2.3073869 0.4419798 -2305.5862 0 978200 -2305.5862 -2305.5862 -0.01474959 -0.076919299 -0.069098486 0.10176901 -2305.5862 0 978300 -2305.5862 -2305.5862 0.0040586516 0.0021600859 0.0042901009 0.005725768 -2305.5862 0 978400 -2305.5862 -2305.5862 -0.00039238962 -0.00046497486 -0.00055157814 -0.00016061585 -2305.5862 0 978500 -2305.5862 -2305.5862 -1.8432461e-07 -2.8676543e-06 2.7619874e-06 -4.4730696e-07 -2305.5862 0 978555 -2305.5862 -2305.5862 1.5851907e-08 -1.2117191e-09 3.9019571e-08 9.7478703e-09 -2305.5862 0 Loop time of 1.22546 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.58171852 -2305.58624274 -2305.58624274 Force two-norm initial, final = 4.13654 7.17258e-11 Force max component initial, final = 3.97314 4.2341e-11 Final line search alpha, max atom move = 1 4.2341e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89936 | 0.89936 | 0.89936 | 0.0 | 73.39 Neigh | 0.17594 | 0.17594 | 0.17594 | 0.0 | 14.36 Comm | 0.048218 | 0.048218 | 0.048218 | 0.0 | 3.93 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.06 Other | | 0.1011 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 196 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978555 -2305.5259 -2305.5259 348.87264 26.286744 -33.054404 1053.3856 -2305.5259 0 978600 -2305.5262 -2305.5262 -19.661132 -31.841315 -20.143446 -6.9986352 -2305.5262 0 978700 -2305.5263 -2305.5263 -0.14270314 0.67934148 -0.93469906 -0.17275184 -2305.5263 0 978800 -2305.5263 -2305.5263 -1.0624539 -1.3322375 0.1585336 -2.0136577 -2305.5263 0 978900 -2305.5263 -2305.5263 -0.33286041 -0.30527096 -0.28878637 -0.40452389 -2305.5263 0 979000 -2305.5263 -2305.5263 -0.01011222 -0.010084124 -0.05811822 0.037865683 -2305.5263 0 979064 -2305.5263 -2305.5263 0.044254171 0.070586441 0.054260692 0.0079153815 -2305.5263 0 Loop time of 0.740132 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.52589863 -2305.52625995 -2305.52625995 Force two-norm initial, final = 1.18204 9.92326e-05 Force max component initial, final = 1.14306 7.65976e-05 Final line search alpha, max atom move = 1 7.65976e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56828 | 0.56828 | 0.56828 | 0.0 | 76.78 Neigh | 0.081008 | 0.081008 | 0.081008 | 0.0 | 10.95 Comm | 0.027909 | 0.027909 | 0.027909 | 0.0 | 3.77 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.06 Other | | 0.06241 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 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 : 979064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979064 -2305.6219 -2305.6219 -497.03772 140.28954 -7.937917 -1623.4648 -2305.6219 0 979100 -2305.6228 -2305.6228 60.812446 266.74673 22.796479 -107.10587 -2305.6228 0 979200 -2305.6228 -2305.6228 17.230262 10.665281 27.906179 13.119326 -2305.6228 0 979300 -2305.6228 -2305.6228 -4.8186286 -11.763001 -1.9652708 -0.72761439 -2305.6228 0 979400 -2305.6228 -2305.6228 -0.16039504 -0.62646217 -0.11483372 0.26011078 -2305.6228 0 979500 -2305.6228 -2305.6228 -0.48009489 -0.75222757 -0.11567908 -0.57237803 -2305.6228 0 979600 -2305.6228 -2305.6228 0.047286752 0.014924935 0.074963621 0.051971699 -2305.6228 0 979700 -2305.6228 -2305.6228 -0.025093122 -0.11735909 0.061738417 -0.019658693 -2305.6228 0 979743 -2305.6228 -2305.6228 0.077832583 0.20663788 0.12271728 -0.095857413 -2305.6228 0 Loop time of 1.00955 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.62194707 -2305.62283923 -2305.62283923 Force two-norm initial, final = 1.82868 0.000292108 Force max component initial, final = 1.76172 0.000224226 Final line search alpha, max atom move = 1 0.000224226 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76672 | 0.76672 | 0.76672 | 0.0 | 75.95 Neigh | 0.12063 | 0.12063 | 0.12063 | 0.0 | 11.95 Comm | 0.038068 | 0.038068 | 0.038068 | 0.0 | 3.77 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.06 Other | | 0.08342 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59451 ave 59451 max 59451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59451 Ave neighs/atom = 512.509 Neighbor list builds = 134 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979743 -2305.8714 -2305.8714 -1292.2656 362.33743 -75.631031 -4163.5032 -2305.8714 0 979800 -2305.8773 -2305.8773 -56.477841 250.99747 -375.20249 -45.22851 -2305.8773 0 979900 -2305.8774 -2305.8774 34.57223 -5.7501461 9.6636509 99.803184 -2305.8774 0 980000 -2305.8774 -2305.8774 2.3774705 1.7274536 6.2395077 -0.83454966 -2305.8774 0 980100 -2305.8774 -2305.8774 6.3036362 8.6576845 9.1124727 1.1407514 -2305.8774 0 980200 -2305.8774 -2305.8774 0.52405124 0.3974571 -0.83407361 2.0087702 -2305.8774 0 980260 -2305.8774 -2305.8774 -0.093747286 0.034555276 -0.35269144 0.03689431 -2305.8774 0 Loop time of 0.836158 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.87135984 -2305.87744982 -2305.87744982 Force two-norm initial, final = 4.69457 0.000453742 Force max component initial, final = 4.51789 0.000382673 Final line search alpha, max atom move = 1 0.000382673 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57849 | 0.57849 | 0.57849 | 0.0 | 69.18 Neigh | 0.1607 | 0.1607 | 0.1607 | 0.0 | 19.22 Comm | 0.03328 | 0.03328 | 0.03328 | 0.0 | 3.98 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.05 Other | | 0.06316 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59451 ave 59451 max 59451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59451 Ave neighs/atom = 512.509 Neighbor list builds = 178 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980260 -2306.28 -2306.28 -2031.3935 574.65851 10.971957 -6679.8109 -2306.28 0 980300 -2306.295 -2306.295 -777.08364 -1231.5598 -125.33403 -974.35713 -2306.295 0 980400 -2306.2958 -2306.2958 -3.8493238 12.005054 -15.334385 -8.2186408 -2306.2958 0 980500 -2306.2959 -2306.2959 2.4297997 -1.3210358 27.169433 -18.558999 -2306.2959 0 980600 -2306.2959 -2306.2959 0.2099751 -0.49254083 0.011089417 1.1113767 -2306.2959 0 980700 -2306.2959 -2306.2959 0.006525025 -0.084657902 0.089891371 0.014341606 -2306.2959 0 980800 -2306.2959 -2306.2959 0.011424925 0.017002915 0.020189386 -0.0029175257 -2306.2959 0 980900 -2306.2959 -2306.2959 1.7480198e-06 4.890746e-05 -0.00028200239 0.00023833899 -2306.2959 0 981000 -2306.2959 -2306.2959 6.2102552e-05 5.0152259e-05 7.0958416e-05 6.5196981e-05 -2306.2959 0 981072 -2306.2959 -2306.2959 1.7944233e-07 1.5469366e-07 9.6885665e-08 2.8674767e-07 -2306.2959 0 Loop time of 1.24525 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.27999003 -2306.29591969 -2306.29591969 Force two-norm initial, final = 7.5296 3.95945e-10 Force max component initial, final = 7.24755 3.11118e-10 Final line search alpha, max atom move = 1 3.11118e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90987 | 0.90987 | 0.90987 | 0.0 | 73.07 Neigh | 0.18754 | 0.18754 | 0.18754 | 0.0 | 15.06 Comm | 0.048005 | 0.048005 | 0.048005 | 0.0 | 3.86 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.06 Other | | 0.09897 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59435 ave 59435 max 59435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59435 Ave neighs/atom = 512.371 Neighbor list builds = 208 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981072 -2306.8531 -2306.8531 -2923.4234 679.79803 -155.61594 -9294.4523 -2306.8531 0 981100 -2306.8805 -2306.8805 2013.673 1418.8652 1988.2101 2633.9436 -2306.8805 0 981200 -2306.8839 -2306.8839 6.8754239 -10.035766 23.037121 7.6249165 -2306.8839 0 981300 -2306.884 -2306.884 1.979952 2.0872436 1.436751 2.4158614 -2306.884 0 981400 -2306.884 -2306.884 -1.3987514 0.22503781 2.175886 -6.5971779 -2306.884 0 981500 -2306.884 -2306.884 0.27716495 5.9118702 0.2208464 -5.3012217 -2306.884 0 981600 -2306.884 -2306.884 0.064797456 0.26028084 0.57591966 -0.64180814 -2306.884 0 981700 -2306.884 -2306.884 0.00089705014 0.0068313057 -0.0094311597 0.0052910045 -2306.884 0 981759 -2306.884 -2306.884 -0.0019691082 -0.013514931 0.0099347027 -0.0023270967 -2306.884 0 Loop time of 1.09818 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 = -2306.8530654 -2306.88401256 -2306.88401256 Force two-norm initial, final = 10.4609 2.0745e-05 Force max component initial, final = 10.0826 1.46569e-05 Final line search alpha, max atom move = 1 1.46569e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76761 | 0.76761 | 0.76761 | 0.0 | 69.90 Neigh | 0.20227 | 0.20227 | 0.20227 | 0.0 | 18.42 Comm | 0.043674 | 0.043674 | 0.043674 | 0.0 | 3.98 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.05 Other | | 0.08388 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59411 ave 59411 max 59411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59411 Ave neighs/atom = 512.164 Neighbor list builds = 222 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981759 -2307.599 -2307.599 -3647.6284 864.42672 -80.769924 -11726.542 -2307.599 0 981800 -2307.6457 -2307.6457 489.8608 810.78943 195.54974 463.24323 -2307.6457 0 981900 -2307.6494 -2307.6494 -29.522766 -32.230667 -37.056978 -19.280653 -2307.6494 0 982000 -2307.6496 -2307.6496 -24.224181 -44.134496 -18.815922 -9.7221247 -2307.6496 0 982100 -2307.6496 -2307.6496 7.9327716 9.3834075 6.6476474 7.7672598 -2307.6496 0 982200 -2307.6496 -2307.6496 2.0062577 -1.1074432 1.4009773 5.7252392 -2307.6496 0 982300 -2307.6496 -2307.6496 0.21765768 0.50786004 0.14739683 -0.002283815 -2307.6496 0 982400 -2307.6496 -2307.6496 -0.037365679 -0.0051633283 -0.10106397 -0.0058697375 -2307.6496 0 982434 -2307.6496 -2307.6496 -0.050226741 0.0156126 -0.12669274 -0.039600081 -2307.6496 0 Loop time of 1.12035 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.59904159 -2307.64957795 -2307.64957795 Force two-norm initial, final = 13.2024 0.000147164 Force max component initial, final = 12.7176 0.00013736 Final line search alpha, max atom move = 1 0.00013736 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.753 | 0.753 | 0.753 | 0.0 | 67.21 Neigh | 0.23842 | 0.23842 | 0.23842 | 0.0 | 21.28 Comm | 0.045538 | 0.045538 | 0.045538 | 0.0 | 4.06 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.05 Other | | 0.0827 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59419 ave 59419 max 59419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59419 Ave neighs/atom = 512.233 Neighbor list builds = 262 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982434 -2308.528 -2308.528 -4449.0776 870.32314 -28.560636 -14188.995 -2308.528 0 982500 -2308.5996 -2308.5996 -1443.1696 -3006.9896 -321.40356 -1001.1156 -2308.5996 0 982600 -2308.6035 -2308.6035 42.929484 100.03231 59.170125 -30.413987 -2308.6035 0 982700 -2308.6035 -2308.6035 -9.0331165 -37.022013 5.4031689 4.5194944 -2308.6035 0 982800 -2308.6035 -2308.6035 -0.54304193 1.2286857 -1.0795686 -1.7782429 -2308.6035 0 982900 -2308.6035 -2308.6035 -0.51806298 -2.1153302 -1.0704746 1.6316159 -2308.6035 0 983000 -2308.6035 -2308.6035 0.11798204 0.18228008 0.045878871 0.12578715 -2308.6035 0 983050 -2308.6035 -2308.6035 -0.029689796 0.022933575 -0.33365015 0.22164719 -2308.6035 0 Loop time of 1.03783 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 = -2308.52801745 -2308.60351995 -2308.60351995 Force two-norm initial, final = 15.9637 0.00043823 Force max component initial, final = 15.3832 0.000361604 Final line search alpha, max atom move = 1 0.000361604 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68917 | 0.68917 | 0.68917 | 0.0 | 66.40 Neigh | 0.22943 | 0.22943 | 0.22943 | 0.0 | 22.11 Comm | 0.042599 | 0.042599 | 0.042599 | 0.0 | 4.10 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.06 Other | | 0.07593 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59419 ave 59419 max 59419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59419 Ave neighs/atom = 512.233 Neighbor list builds = 254 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983050 -2309.6507 -2309.6507 -5237.7405 853.39217 -9.8587334 -16556.755 -2309.6507 0 983100 -2309.7498 -2309.7498 -1533.1857 -592.51998 -1267.3812 -2739.656 -2309.7498 0 983200 -2309.7555 -2309.7555 -228.15816 -728.30172 205.97594 -162.14871 -2309.7555 0 983300 -2309.756 -2309.756 -34.059576 -57.430375 -35.217877 -9.5304746 -2309.756 0 983400 -2309.756 -2309.756 0.35537358 0.71832877 1.7267042 -1.3789123 -2309.756 0 983500 -2309.756 -2309.756 0.6252212 2.1023554 1.9863597 -2.2130516 -2309.756 0 983600 -2309.756 -2309.756 0.078713894 0.22040661 -0.24380165 0.25953672 -2309.756 0 983700 -2309.756 -2309.756 0.036192016 0.061494278 0.12901023 -0.081928458 -2309.756 0 983710 -2309.756 -2309.756 0.0060152069 -0.0040404223 0.012138637 0.0099474057 -2309.756 0 Loop time of 1.11043 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.65068039 -2309.75602814 -2309.75602814 Force two-norm initial, final = 18.6245 1.9305e-05 Force max component initial, final = 17.9431 1.31497e-05 Final line search alpha, max atom move = 1 1.31497e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73669 | 0.73669 | 0.73669 | 0.0 | 66.34 Neigh | 0.2454 | 0.2454 | 0.2454 | 0.0 | 22.10 Comm | 0.046014 | 0.046014 | 0.046014 | 0.0 | 4.14 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.05 Other | | 0.08165 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59503 ave 59503 max 59503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59503 Ave neighs/atom = 512.957 Neighbor list builds = 270 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983710 -2310.9753 -2310.9753 -6069.7648 633.55677 14.786211 -18857.637 -2310.9753 0 983800 -2311.1137 -2311.1137 1014.8732 446.73823 1402.3481 1195.5334 -2311.1137 0 983900 -2311.1151 -2311.1151 1.3822746 -49.844218 24.141705 29.849337 -2311.1151 0 984000 -2311.1151 -2311.1151 46.308326 56.732142 35.052215 47.140622 -2311.1151 0 984100 -2311.1151 -2311.1151 -1.5911967 4.8067042 -5.7295922 -3.8507022 -2311.1151 0 984200 -2311.1151 -2311.1151 -0.058025559 -1.3846796 0.3830677 0.8275352 -2311.1151 0 984283 -2311.1151 -2311.1151 0.031797289 -0.39198781 -0.053713108 0.54109279 -2311.1151 0 Loop time of 1.02338 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.97531863 -2311.11511179 -2311.11511179 Force two-norm initial, final = 21.2034 0.000976142 Force max component initial, final = 20.4273 0.000586138 Final line search alpha, max atom move = 1 0.000586138 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64145 | 0.64145 | 0.64145 | 0.0 | 62.68 Neigh | 0.26595 | 0.26595 | 0.26595 | 0.0 | 25.99 Comm | 0.043856 | 0.043856 | 0.043856 | 0.0 | 4.29 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.05 Other | | 0.07155 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 296 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984283 -2312.5054 -2312.5054 -6884.3993 290.47753 120.1395 -21063.815 -2312.5054 0 984300 -2312.6538 -2312.6538 -1980.0832 -1967.4358 843.72902 -4816.5428 -2312.6538 0 984400 -2312.6824 -2312.6824 -134.35203 -662.68989 32.264027 227.36977 -2312.6824 0 984500 -2312.6826 -2312.6826 -7.7652403 12.941591 -4.3906625 -31.84665 -2312.6826 0 984600 -2312.6826 -2312.6826 2.0832453 3.8396883 0.92647662 1.4835709 -2312.6826 0 984700 -2312.6826 -2312.6826 21.844771 13.675273 37.748409 14.110629 -2312.6826 0 984800 -2312.6826 -2312.6826 0.92643729 -1.0927263 4.4130885 -0.54105035 -2312.6826 0 984900 -2312.6826 -2312.6826 0.077879978 0.2170252 0.071977003 -0.055362267 -2312.6826 0 985000 -2312.6826 -2312.6826 -0.13569293 -0.091962414 -0.19452703 -0.12058935 -2312.6826 0 985100 -2312.6826 -2312.6826 -0.027608758 -0.023581177 -0.022753898 -0.036491198 -2312.6826 0 985200 -2312.6826 -2312.6826 -0.00093019614 -0.0026339226 0.0021770944 -0.0023337603 -2312.6826 0 985204 -2312.6826 -2312.6826 -0.00092456188 -0.0040211057 -0.0014768488 0.0027242689 -2312.6826 0 Loop time of 1.44046 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.50538573 -2312.68258097 -2312.68258097 Force two-norm initial, final = 23.6738 9.28557e-06 Force max component initial, final = 22.8051 4.35061e-06 Final line search alpha, max atom move = 1 4.35061e-06 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0343 | 1.0343 | 1.0343 | 0.0 | 71.80 Neigh | 0.23441 | 0.23441 | 0.23441 | 0.0 | 16.27 Comm | 0.056758 | 0.056758 | 0.056758 | 0.0 | 3.94 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.05 Other | | 0.114 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 261 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985204 -2314.2309 -2314.2309 -7504.768 -193.64634 305.13659 -22625.794 -2314.2309 0 985300 -2314.4381 -2314.4381 -600.4743 -630.33747 -1587.8889 416.80346 -2314.4381 0 985400 -2314.4421 -2314.4421 -38.23131 -45.433842 36.241416 -105.5015 -2314.4421 0 985500 -2314.4422 -2314.4422 -54.660635 -102.74654 -0.8420693 -60.393299 -2314.4422 0 985600 -2314.4422 -2314.4422 3.184888 8.7509814 -17.460684 18.264366 -2314.4422 0 985700 -2314.4422 -2314.4422 2.872447 1.7544631 16.294164 -9.431286 -2314.4422 0 985800 -2314.4422 -2314.4422 -0.053511537 -0.036012182 -0.083222836 -0.041299593 -2314.4422 0 985900 -2314.4422 -2314.4422 0.0051448326 0.040392097 0.011435901 -0.0363935 -2314.4422 0 985975 -2314.4422 -2314.4422 2.9982063e-07 -1.7535918e-05 -2.7034403e-05 4.5469783e-05 -2314.4422 0 Loop time of 1.2902 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 = -2314.23088003 -2314.44223086 -2314.44223086 Force two-norm initial, final = 25.4542 1.23798e-07 Force max component initial, final = 24.4819 4.92021e-08 Final line search alpha, max atom move = 1 4.92021e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86495 | 0.86495 | 0.86495 | 0.0 | 67.04 Neigh | 0.27785 | 0.27785 | 0.27785 | 0.0 | 21.54 Comm | 0.052146 | 0.052146 | 0.052146 | 0.0 | 4.04 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.05 Other | | 0.0945 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 308 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985975 -2316.1123 -2316.1123 -7982.1747 -926.61532 616.65931 -23636.568 -2316.1123 0 986000 -2316.3246 -2316.3246 703.61298 -681.20858 2171.4638 620.58375 -2316.3246 0 986100 -2316.3482 -2316.3482 138.91019 244.28847 -194.76109 367.20319 -2316.3482 0 986200 -2316.3486 -2316.3486 6.4355354 8.4837861 4.6335994 6.1892208 -2316.3486 0 986300 -2316.3487 -2316.3487 -9.3989163 6.7714122 -44.034295 9.0661343 -2316.3487 0 986400 -2316.3487 -2316.3487 4.8202242 -5.6907506 11.910395 8.2410277 -2316.3487 0 986500 -2316.3487 -2316.3487 1.2352833 0.47202802 1.8697994 1.3640226 -2316.3487 0 986600 -2316.3487 -2316.3487 0.61490226 0.97146539 0.30741028 0.56583113 -2316.3487 0 986700 -2316.3487 -2316.3487 -0.068610609 -0.2186606 0.19396869 -0.18113991 -2316.3487 0 986800 -2316.3487 -2316.3487 -0.014322909 0.093427321 -0.041319731 -0.095076316 -2316.3487 0 986900 -2316.3487 -2316.3487 -0.019638346 0.034010343 -0.012630305 -0.080295077 -2316.3487 0 986939 -2316.3487 -2316.3487 0.0009955582 0.063443764 -0.025983814 -0.034473276 -2316.3487 0 Loop time of 1.50696 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.11233874 -2316.34868168 -2316.34868168 Force two-norm initial, final = 26.6327 8.62846e-05 Force max component initial, final = 25.5598 6.8554e-05 Final line search alpha, max atom move = 1 6.8554e-05 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.084 | 1.084 | 1.084 | 0.0 | 71.93 Neigh | 0.24583 | 0.24583 | 0.24583 | 0.0 | 16.31 Comm | 0.058466 | 0.058466 | 0.058466 | 0.0 | 3.88 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.06 Other | | 0.1176 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 273 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986939 -2318.069 -2318.069 -8180.2204 -1911.1779 998.51934 -23628.003 -2318.069 0 987000 -2318.3033 -2318.3033 343.15639 -406.91632 -236.04656 1672.432 -2318.3033 0 987100 -2318.309 -2318.309 49.90712 53.66731 9.7143627 86.339687 -2318.309 0 987200 -2318.3091 -2318.3091 -34.995574 -267.28648 122.33415 39.965603 -2318.3091 0 987300 -2318.3091 -2318.3091 1.5458585 0.70754271 1.6851065 2.2449264 -2318.3091 0 987400 -2318.3091 -2318.3091 -1.0849482 -4.0614005 0.15239511 0.65416075 -2318.3091 0 987500 -2318.3091 -2318.3091 0.021353139 -0.03589617 0.12498746 -0.025031878 -2318.3091 0 987600 -2318.3091 -2318.3091 0.0052152301 0.013428127 -0.0014707376 0.0036883012 -2318.3091 0 987700 -2318.3091 -2318.3091 2.0163892e-05 3.0825795e-05 3.2632616e-05 -2.9667341e-06 -2318.3091 0 987800 -2318.3091 -2318.3091 9.207766e-08 2.2852853e-08 -1.4961282e-07 4.0299295e-07 -2318.3091 0 987812 -2318.3091 -2318.3091 -3.8604152e-08 -7.8105477e-08 6.3601954e-08 -1.0130893e-07 -2318.3091 0 Loop time of 1.38368 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 = -2318.06901538 -2318.30908064 -2318.30908064 Force two-norm initial, final = 26.7123 3.63478e-10 Force max component initial, final = 25.5342 1.09493e-10 Final line search alpha, max atom move = 1 1.09493e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98023 | 0.98023 | 0.98023 | 0.0 | 70.84 Neigh | 0.24168 | 0.24168 | 0.24168 | 0.0 | 17.47 Comm | 0.054303 | 0.054303 | 0.054303 | 0.0 | 3.92 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.06 Other | | 0.1065 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 269 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987812 -2319.9553 -2319.9553 -7666.6126 -3070.2761 1876.0745 -21805.636 -2319.9553 0 987900 -2320.1606 -2320.1606 -617.50272 893.28824 -1061.1839 -1684.6124 -2320.1606 0 988000 -2320.1648 -2320.1648 -52.662155 -208.92668 -55.910992 106.85121 -2320.1648 0 988100 -2320.1648 -2320.1648 -3.408287 -10.408028 0.52213247 -0.33896583 -2320.1648 0 988200 -2320.1649 -2320.1649 -5.2928762 -6.9175218 -5.4543504 -3.5067564 -2320.1649 0 988300 -2320.1649 -2320.1649 -0.45606112 -1.4075374 1.7513743 -1.7120203 -2320.1649 0 988400 -2320.1649 -2320.1649 -0.083535067 -1.4954621 -0.29304888 1.5379058 -2320.1649 0 988500 -2320.1649 -2320.1649 0.74747681 1.520002 0.32062053 0.40180788 -2320.1649 0 988542 -2320.1649 -2320.1649 -0.037616996 0.0075533543 0.013523351 -0.13392769 -2320.1649 0 Loop time of 1.21241 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 = -2319.95531067 -2320.16485987 -2320.16485987 Force two-norm initial, final = 24.8901 0.000257501 Force max component initial, final = 23.5503 0.000144661 Final line search alpha, max atom move = 1 0.000144661 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82233 | 0.82233 | 0.82233 | 0.0 | 67.83 Neigh | 0.25185 | 0.25185 | 0.25185 | 0.0 | 20.77 Comm | 0.048445 | 0.048445 | 0.048445 | 0.0 | 4.00 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.05 Other | | 0.08904 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 278 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988542 -2321.5613 -2321.5613 -6574.0013 -4373.5115 2816.7011 -18165.194 -2321.5613 0 988600 -2321.6983 -2321.6983 287.49669 -382.30512 801.21621 443.57899 -2321.6983 0 988700 -2321.703 -2321.703 178.76489 198.34509 158.4589 179.49069 -2321.703 0 988800 -2321.7032 -2321.7032 1.6526665 -50.034668 62.550863 -7.5581955 -2321.7032 0 988900 -2321.7033 -2321.7033 -17.783709 -21.683448 -14.101234 -17.566446 -2321.7033 0 989000 -2321.7033 -2321.7033 2.318776 1.294246 5.0866421 0.57543999 -2321.7033 0 989100 -2321.7033 -2321.7033 0.024936783 0.018724793 0.0302333 0.025852256 -2321.7033 0 989200 -2321.7033 -2321.7033 -0.00073507435 0.021693847 -0.02197226 -0.0019268105 -2321.7033 0 989300 -2321.7033 -2321.7033 -1.2977208e-05 -1.258313e-05 -1.7277033e-05 -9.0714601e-06 -2321.7033 0 989319 -2321.7033 -2321.7033 -3.8312276e-07 -2.3962734e-07 -5.4563539e-07 -3.6410557e-07 -2321.7033 0 Loop time of 1.28352 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 = -2321.56128042 -2321.70326882 -2321.70326882 Force two-norm initial, final = 21.2331 8.3512e-10 Force max component initial, final = 19.6076 5.88626e-10 Final line search alpha, max atom move = 1 5.88626e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87658 | 0.87658 | 0.87658 | 0.0 | 68.29 Neigh | 0.25917 | 0.25917 | 0.25917 | 0.0 | 20.19 Comm | 0.051511 | 0.051511 | 0.051511 | 0.0 | 4.01 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.05 Other | | 0.09548 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 287 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989319 -2322.6521 -2322.6521 -4580.1093 -5746.7652 4097.5127 -12091.076 -2322.6521 0 989400 -2322.7127 -2322.7127 -74.878037 158.70633 -802.30885 418.96841 -2322.7127 0 989500 -2322.7142 -2322.7142 38.693147 145.44825 65.840266 -95.209079 -2322.7142 0 989600 -2322.7142 -2322.7142 -1.3427649 5.5024203 -6.704285 -2.8264301 -2322.7142 0 989700 -2322.7142 -2322.7142 -8.8518489 -3.5139053 -9.9228862 -13.118755 -2322.7142 0 989800 -2322.7142 -2322.7142 0.54150598 0.067603179 0.87600689 0.68090787 -2322.7142 0 989811 -2322.7142 -2322.7142 0.7047004 0.63519533 0.52795295 0.95095293 -2322.7142 0 Loop time of 0.912812 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.65208576 -2322.71423553 -2322.71423553 Force two-norm initial, final = 15.6154 0.00153603 Force max component initial, final = 13.0455 0.0010261 Final line search alpha, max atom move = 1 0.0010261 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55616 | 0.55616 | 0.55616 | 0.0 | 60.93 Neigh | 0.25552 | 0.25552 | 0.25552 | 0.0 | 27.99 Comm | 0.039434 | 0.039434 | 0.039434 | 0.0 | 4.32 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.05 Other | | 0.06118 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 282 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989811 -2323.0796 -2323.0796 -1664.7842 -5906.9772 5360.956 -4448.3313 -2323.0796 0 989900 -2323.0892 -2323.0892 -9.1955111 -75.567272 59.692986 -11.712247 -2323.0892 0 990000 -2323.0893 -2323.0893 -1.9872812 -11.45205 -9.3510018 14.841208 -2323.0893 0 990100 -2323.0893 -2323.0893 -2.0050144 6.9728626 -7.2674482 -5.7204576 -2323.0893 0 990200 -2323.0893 -2323.0893 0.99728225 -0.56658905 3.8509775 -0.29254168 -2323.0893 0 990260 -2323.0893 -2323.0893 0.13193687 -0.40246836 0.98453147 -0.1862525 -2323.0893 0 Loop time of 0.780796 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 = -2323.07957089 -2323.08934003 -2323.08934003 Force two-norm initial, final = 9.96459 0.00118964 Force max component initial, final = 6.37142 0.00106155 Final line search alpha, max atom move = 1 0.00106155 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50412 | 0.50412 | 0.50412 | 0.0 | 64.56 Neigh | 0.1877 | 0.1877 | 0.1877 | 0.0 | 24.04 Comm | 0.032748 | 0.032748 | 0.032748 | 0.0 | 4.19 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.05 Other | | 0.05578 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 208 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990260 -2322.8844 -2322.8844 926.41156 -5855.7005 6128.3146 2506.6207 -2322.8844 0 990300 -2322.8884 -2322.8884 -206.45472 -393.83218 -70.355029 -155.17695 -2322.8884 0 990400 -2322.8886 -2322.8886 -51.694978 -58.154358 -10.019817 -86.910758 -2322.8886 0 990500 -2322.8886 -2322.8886 1.6569807 2.7424682 -4.6113262 6.8398001 -2322.8886 0 990600 -2322.8886 -2322.8886 -2.8858195 -1.3677239 -7.4775004 0.18776598 -2322.8886 0 990700 -2322.8886 -2322.8886 0.028129046 0.0083897252 0.072037825 0.0039595867 -2322.8886 0 990800 -2322.8886 -2322.8886 0.00036367256 5.3577483e-05 7.1771403e-05 0.00096566879 -2322.8886 0 990836 -2322.8886 -2322.8886 0.00014658614 0.00026989065 3.3034644e-05 0.00013683313 -2322.8886 0 Loop time of 0.857619 on 1 procs for 576 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.88436786 -2322.88856913 -2322.88856913 Force two-norm initial, final = 9.57055 3.29051e-07 Force max component initial, final = 6.60951 2.91178e-07 Final line search alpha, max atom move = 1 2.91178e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64651 | 0.64651 | 0.64651 | 0.0 | 75.38 Neigh | 0.10747 | 0.10747 | 0.10747 | 0.0 | 12.53 Comm | 0.032339 | 0.032339 | 0.032339 | 0.0 | 3.77 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.06 Other | | 0.07068 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990836 -2322.2719 -2322.2719 2829.725 -5281.2923 6277.5269 7492.9404 -2322.2719 0 990900 -2322.2942 -2322.2942 -154.23382 54.464384 -418.81837 -98.347476 -2322.2942 0 991000 -2322.2949 -2322.2949 -27.407409 -13.861023 -16.580875 -51.78033 -2322.2949 0 991100 -2322.2949 -2322.2949 -0.69224878 -1.1959644 -1.1978642 0.31708224 -2322.2949 0 991200 -2322.2949 -2322.2949 1.7455074 4.0554073 -0.88117056 2.0622854 -2322.2949 0 991300 -2322.2949 -2322.2949 0.31602389 0.4648514 0.62139514 -0.13817488 -2322.2949 0 991400 -2322.2949 -2322.2949 -0.14274589 -0.13737053 -0.14645451 -0.14441262 -2322.2949 0 991500 -2322.2949 -2322.2949 0.080827647 0.082079551 0.033615676 0.12678771 -2322.2949 0 991600 -2322.2949 -2322.2949 -0.011368146 -0.055597221 0.0070313729 0.014461411 -2322.2949 0 991700 -2322.2949 -2322.2949 0.00010268218 0.00012271292 0.00010428222 8.1051409e-05 -2322.2949 0 991701 -2322.2949 -2322.2949 -3.7580983e-05 0.00041104889 -0.00064521598 0.00012142414 -2322.2949 0 Loop time of 1.3079 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.27188595 -2322.29494877 -2322.29494877 Force two-norm initial, final = 12.2465 8.39363e-07 Force max component initial, final = 8.08171 6.95884e-07 Final line search alpha, max atom move = 1 6.95884e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97457 | 0.97457 | 0.97457 | 0.0 | 74.51 Neigh | 0.14467 | 0.14467 | 0.14467 | 0.0 | 11.06 Comm | 0.047405 | 0.047405 | 0.047405 | 0.0 | 3.62 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.06 Other | | 0.1403 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 161 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991701 -2321.4786 -2321.4786 3969.6601 -4278.58 5965.4978 10222.063 -2321.4786 0 991800 -2321.5174 -2321.5174 114.82444 338.68584 -154.81065 160.59814 -2321.5174 0 991900 -2321.5176 -2321.5176 -6.0997191 -37.614312 47.736163 -28.421009 -2321.5176 0 992000 -2321.5177 -2321.5177 34.222963 61.428718 9.688866 31.551306 -2321.5177 0 992100 -2321.5177 -2321.5177 0.20618604 0.24553148 0.2911453 0.08188134 -2321.5177 0 992161 -2321.5177 -2321.5177 0.025065309 0.02816784 0.0062938807 0.040734206 -2321.5177 0 Loop time of 0.814923 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 = -2321.47857302 -2321.51765978 -2321.51765978 Force two-norm initial, final = 13.9857 7.90306e-05 Force max component initial, final = 11.027 4.39398e-05 Final line search alpha, max atom move = 1 4.39398e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51699 | 0.51699 | 0.51699 | 0.0 | 63.44 Neigh | 0.20692 | 0.20692 | 0.20692 | 0.0 | 25.39 Comm | 0.034137 | 0.034137 | 0.034137 | 0.0 | 4.19 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.05 Other | | 0.05641 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59820 ave 59820 max 59820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59820 Ave neighs/atom = 515.69 Neighbor list builds = 228 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992161 -2320.6791 -2320.6791 4129.217 -3545.257 5145.4476 10787.46 -2320.6791 0 992200 -2320.7183 -2320.7183 -1716.1605 -2463.1573 -2601.0312 -84.29314 -2320.7183 0 992300 -2320.7206 -2320.7206 53.592109 19.515684 -16.653213 157.91385 -2320.7206 0 992400 -2320.7206 -2320.7206 0.013118726 -7.1787284 11.218015 -3.9999303 -2320.7206 0 992500 -2320.7207 -2320.7207 -2.3281821 -5.0238824 -0.71505791 -1.2456061 -2320.7207 0 992600 -2320.7207 -2320.7207 -2.8098007 -2.3674296 -2.232351 -3.8296215 -2320.7207 0 992700 -2320.7207 -2320.7207 -0.036625272 0.073255006 -0.071405948 -0.11172487 -2320.7207 0 992759 -2320.7207 -2320.7207 0.0074679728 0.030721354 -0.00091459381 -0.007402842 -2320.7207 0 Loop time of 1.41318 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.67906572 -2320.72065715 -2320.72065715 Force two-norm initial, final = 13.8905 0.000197722 Force max component initial, final = 11.6396 3.82304e-05 Final line search alpha, max atom move = 1 3.82304e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.12 | 1.12 | 1.12 | 0.0 | 79.25 Neigh | 0.18145 | 0.18145 | 0.18145 | 0.0 | 12.84 Comm | 0.038205 | 0.038205 | 0.038205 | 0.0 | 2.70 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.04 Other | | 0.0729 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59788 ave 59788 max 59788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59788 Ave neighs/atom = 515.414 Neighbor list builds = 200 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992759 -2319.9779 -2319.9779 3491.649 -2813.5577 4011.1422 9277.3625 -2319.9779 0 992800 -2320.0082 -2320.0082 -86.986953 -293.45335 88.092476 -55.599987 -2320.0082 0 992900 -2320.01 -2320.01 -8.9937486 4.8275275 0.65901628 -32.46779 -2320.01 0 993000 -2320.01 -2320.01 -15.448527 -4.0153965 -10.373564 -31.95662 -2320.01 0 993100 -2320.0101 -2320.0101 -1.9981946 -5.0248046 -3.9958808 3.0261014 -2320.0101 0 993200 -2320.0101 -2320.0101 0.76125134 0.98492116 0.23642181 1.0624111 -2320.0101 0 993300 -2320.0101 -2320.0101 0.12101383 0.20986075 0.25316791 -0.099987164 -2320.0101 0 993371 -2320.0101 -2320.0101 0.0046525587 -0.042605066 0.037704193 0.018858549 -2320.0101 0 Loop time of 1.00356 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 = -2319.97787456 -2320.01005151 -2320.01005151 Force two-norm initial, final = 11.7328 0.000107342 Force max component initial, final = 10.0126 4.59957e-05 Final line search alpha, max atom move = 1 4.59957e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68647 | 0.68647 | 0.68647 | 0.0 | 68.40 Neigh | 0.201 | 0.201 | 0.201 | 0.0 | 20.03 Comm | 0.040477 | 0.040477 | 0.040477 | 0.0 | 4.03 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.05 Other | | 0.07498 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 224 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993371 -2319.4271 -2319.4271 2760.9652 -2015.4667 2956.6838 7341.6784 -2319.4271 0 993400 -2319.4456 -2319.4456 95.834313 127.24688 96.190832 64.065229 -2319.4456 0 993500 -2319.4473 -2319.4473 -10.222539 -77.314796 71.181167 -24.533988 -2319.4473 0 993600 -2319.4473 -2319.4473 1.8671432 1.4786775 0.99612456 3.1266275 -2319.4473 0 993700 -2319.4473 -2319.4473 0.43749748 1.1229509 -0.91948929 1.1090308 -2319.4473 0 993800 -2319.4473 -2319.4473 0.70016294 0.69661862 0.54926699 0.85460321 -2319.4473 0 993900 -2319.4473 -2319.4473 0.17197365 0.12519169 0.18137483 0.20935442 -2319.4473 0 994000 -2319.4473 -2319.4473 0.0017240179 0.00076764452 0.0048258272 -0.00042141792 -2319.4473 0 994100 -2319.4473 -2319.4473 -0.00011376649 -0.00022646345 -8.1678092e-05 -3.3157941e-05 -2319.4473 0 994197 -2319.4473 -2319.4473 -2.2566733e-08 4.294115e-08 -3.1937876e-08 -7.8703473e-08 -2319.4473 0 Loop time of 1.23482 on 1 procs for 826 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.4271106 -2319.44730624 -2319.44730624 Force two-norm initial, final = 9.14188 2.45231e-10 Force max component initial, final = 7.92516 8.49562e-11 Final line search alpha, max atom move = 1 8.49562e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92498 | 0.92498 | 0.92498 | 0.0 | 74.91 Neigh | 0.16182 | 0.16182 | 0.16182 | 0.0 | 13.11 Comm | 0.046804 | 0.046804 | 0.046804 | 0.0 | 3.79 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.06 Other | | 0.1004 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 180 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994197 -2319.0598 -2319.0598 1939.79 -1208.821 1985.1349 5043.0561 -2319.0598 0 994200 -2319.0608 -2319.0608 1758.6136 994.71773 584.9642 3696.1588 -2319.0608 0 994300 -2319.069 -2319.069 -12.236825 -48.967378 65.006134 -52.749232 -2319.069 0 994400 -2319.0691 -2319.0691 -18.606571 -30.628759 -9.696707 -15.494248 -2319.0691 0 994500 -2319.0691 -2319.0691 -0.23255062 2.5520651 0.67181356 -3.9215305 -2319.0691 0 994600 -2319.0691 -2319.0691 -0.37220392 -0.36902652 -0.22541283 -0.52217241 -2319.0691 0 994700 -2319.0691 -2319.0691 -0.025768966 -0.015194653 0.010235459 -0.072347703 -2319.0691 0 994764 -2319.0691 -2319.0691 -0.0020905702 -0.0037591324 -0.0023522919 -0.0001602864 -2319.0691 0 Loop time of 0.873227 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 = -2319.05976031 -2319.06909122 -2319.06909122 Force two-norm initial, final = 6.21112 2.25758e-05 Force max component initial, final = 5.44478 4.95551e-06 Final line search alpha, max atom move = 1 4.95551e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63331 | 0.63331 | 0.63331 | 0.0 | 72.52 Neigh | 0.13502 | 0.13502 | 0.13502 | 0.0 | 15.46 Comm | 0.034339 | 0.034339 | 0.034339 | 0.0 | 3.93 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.06 Other | | 0.06995 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 150 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 : 994764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994764 -2318.89 -2318.89 834.18241 -648.53794 855.86861 2295.2165 -2318.89 0 994800 -2318.8919 -2318.8919 2.497384 -53.604867 15.007233 46.089786 -2318.8919 0 994900 -2318.892 -2318.892 5.4805133 21.977962 -10.22683 4.6904074 -2318.892 0 995000 -2318.892 -2318.892 1.2134677 1.5625877 1.1356931 0.94212221 -2318.892 0 995100 -2318.892 -2318.892 4.6683813 3.858788 5.9329593 4.2133966 -2318.892 0 995200 -2318.892 -2318.892 0.40909307 0.52764713 -0.3796125 1.0792446 -2318.892 0 995300 -2318.892 -2318.892 -0.0961345 -0.32161678 0.23792794 -0.20471466 -2318.892 0 995400 -2318.892 -2318.892 -0.10482879 -0.087456926 -0.26390097 0.036871512 -2318.892 0 995500 -2318.892 -2318.892 0.088385901 0.09587891 0.068175593 0.1011032 -2318.892 0 995600 -2318.892 -2318.892 0.0045373564 0.021738391 0.0086918831 -0.016818205 -2318.892 0 995700 -2318.892 -2318.892 -0.0024052756 0.0023749807 -0.0042709617 -0.0053198458 -2318.892 0 995800 -2318.892 -2318.892 -2.3552409e-05 -0.00025361869 0.00016537516 1.7586297e-05 -2318.892 0 995900 -2318.892 -2318.892 1.1356767e-09 6.0999249e-08 -5.3922141e-08 -3.6700779e-09 -2318.892 0 995934 -2318.892 -2318.892 1.0695372e-07 1.0894054e-07 3.313191e-08 1.7878871e-07 -2318.892 0 Loop time of 1.60548 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.88997507 -2318.89201315 -2318.89201315 Force two-norm initial, final = 2.83953 2.61522e-10 Force max component initial, final = 2.47835 1.93052e-10 Final line search alpha, max atom move = 1 1.93052e-10 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3028 | 1.3028 | 1.3028 | 0.0 | 81.15 Neigh | 0.10083 | 0.10083 | 0.10083 | 0.0 | 6.28 Comm | 0.05818 | 0.05818 | 0.05818 | 0.0 | 3.62 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.06 Other | | 0.1425 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995934 -2318.9215 -2318.9215 -161.90128 18.54286 -140.92256 -363.32414 -2318.9215 0 996000 -2318.9215 -2318.9215 -1.1859003 4.7931897 0.96363949 -9.31453 -2318.9215 0 996100 -2318.9215 -2318.9215 0.30350796 0.20622392 0.20654682 0.49775314 -2318.9215 0 996170 -2318.9215 -2318.9215 0.52908934 0.13147126 0.77882137 0.67697537 -2318.9215 0 Loop time of 0.364387 on 1 procs for 236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.92149027 -2318.92153509 -2318.92153509 Force two-norm initial, final = 0.434746 0.00129443 Force max component initial, final = 0.392334 0.000840998 Final line search alpha, max atom move = 1 0.000840998 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26159 | 0.26159 | 0.26159 | 0.0 | 71.79 Neigh | 0.058734 | 0.058734 | 0.058734 | 0.0 | 16.12 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 3.96 Output | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.01 Modify | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.06 Other | | 0.02936 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 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 : 996170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996170 -2319.1533 -2319.1533 -1146.7106 674.71271 -1116.6782 -2998.1664 -2319.1533 0 996200 -2319.1563 -2319.1563 163.40815 530.85156 153.05326 -193.68037 -2319.1563 0 996300 -2319.1566 -2319.1566 72.41904 6.2758271 233.82914 -22.847849 -2319.1566 0 996400 -2319.1566 -2319.1566 0.50356042 -0.27643615 0.91163724 0.87548016 -2319.1566 0 996500 -2319.1566 -2319.1566 -0.32281473 -0.58024836 -0.18738237 -0.20081346 -2319.1566 0 996600 -2319.1566 -2319.1566 0.21363376 0.32549522 -0.24687159 0.56227764 -2319.1566 0 996661 -2319.1566 -2319.1566 -0.063871501 -0.014018424 -0.11847281 -0.059123268 -2319.1566 0 Loop time of 0.762007 on 1 procs for 491 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.15325258 -2319.1566329 -2319.1566329 Force two-norm initial, final = 3.65634 0.00014471 Force max component initial, final = 3.23752 0.000127923 Final line search alpha, max atom move = 1 0.000127923 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53946 | 0.53946 | 0.53946 | 0.0 | 70.79 Neigh | 0.13197 | 0.13197 | 0.13197 | 0.0 | 17.32 Comm | 0.030338 | 0.030338 | 0.030338 | 0.0 | 3.98 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.05 Other | | 0.05974 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996661 -2319.5785 -2319.5785 -1979.3735 1504.864 -2069.3382 -5373.6463 -2319.5785 0 996700 -2319.5889 -2319.5889 -104.26662 -82.90574 -82.003828 -147.89028 -2319.5889 0 996800 -2319.5898 -2319.5898 23.973959 -3.1545311 66.934483 8.1419244 -2319.5898 0 996900 -2319.5898 -2319.5898 -3.3281445 -15.490337 -19.128458 24.634361 -2319.5898 0 997000 -2319.5898 -2319.5898 0.26677977 -0.18067691 -0.62056244 1.6015786 -2319.5898 0 997100 -2319.5898 -2319.5898 -0.0048221759 0.0063995423 -0.0078127034 -0.013053367 -2319.5898 0 997200 -2319.5898 -2319.5898 0.0047333128 -0.0034759158 0.011194854 0.006481 -2319.5898 0 997233 -2319.5898 -2319.5898 -0.00083822216 -0.00073990323 -0.0010340223 -0.00074074092 -2319.5898 0 Loop time of 0.87761 on 1 procs for 572 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.57847116 -2319.58979257 -2319.58979257 Force two-norm initial, final = 6.65552 2.12206e-06 Force max component initial, final = 5.80222 1.11637e-06 Final line search alpha, max atom move = 1 1.11637e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62793 | 0.62793 | 0.62793 | 0.0 | 71.55 Neigh | 0.14486 | 0.14486 | 0.14486 | 0.0 | 16.51 Comm | 0.034707 | 0.034707 | 0.034707 | 0.0 | 3.95 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.06 Other | | 0.0695 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 162 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997233 -2320.179 -2320.179 -2742.8916 2130.9963 -2978.6352 -7381.036 -2320.179 0 997300 -2320.2005 -2320.2005 19.173979 15.947982 -0.94804097 42.521997 -2320.2005 0 997400 -2320.2011 -2320.2011 -2.8222531 4.2368322 -3.4440446 -9.259547 -2320.2011 0 997500 -2320.2011 -2320.2011 -2.4449439 -3.07652 -2.9008999 -1.3574117 -2320.2011 0 997600 -2320.2011 -2320.2011 3.6173574 1.4765827 -1.5420694 10.917559 -2320.2011 0 997700 -2320.2011 -2320.2011 0.42439452 0.60093495 0.51440486 0.15784374 -2320.2011 0 997800 -2320.2011 -2320.2011 -0.10542241 -0.19747274 -0.40290984 0.28411536 -2320.2011 0 997900 -2320.2011 -2320.2011 -0.52520512 -0.39784752 -0.11608808 -1.0616798 -2320.2011 0 998000 -2320.2011 -2320.2011 0.082856889 0.10919996 0.058189218 0.08118149 -2320.2011 0 998047 -2320.2011 -2320.2011 -0.0033972955 -0.0054146916 -0.0031842733 -0.0015929217 -2320.2011 0 Loop time of 1.32812 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.17900163 -2320.20112086 -2320.20112086 Force two-norm initial, final = 9.21784 1.40196e-05 Force max component initial, final = 7.96867 5.84431e-06 Final line search alpha, max atom move = 1 5.84431e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89588 | 0.89588 | 0.89588 | 0.0 | 67.45 Neigh | 0.28566 | 0.28566 | 0.28566 | 0.0 | 21.51 Comm | 0.046434 | 0.046434 | 0.046434 | 0.0 | 3.50 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.05 Other | | 0.09928 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 184 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998047 -2320.9153 -2320.9153 -3350.4183 2755.8199 -3883.7289 -8923.3459 -2320.9153 0 998100 -2320.9472 -2320.9472 -375.41062 -17.700434 -637.02652 -471.50491 -2320.9472 0 998200 -2320.9482 -2320.9482 -61.556721 -126.60957 -6.5892156 -51.471374 -2320.9482 0 998300 -2320.9482 -2320.9482 -11.057752 -35.193332 -31.692577 33.712654 -2320.9482 0 998400 -2320.9482 -2320.9482 6.2965433 2.532407 7.8787657 8.4784571 -2320.9482 0 998500 -2320.9482 -2320.9482 -0.66870219 -2.6680964 0.74173884 -0.079749031 -2320.9482 0 998600 -2320.9482 -2320.9482 -0.0030052363 0.0038101382 0.025411325 -0.038237172 -2320.9482 0 998700 -2320.9482 -2320.9482 -0.01061721 -0.0089418395 -0.027289156 0.0043793648 -2320.9482 0 998800 -2320.9482 -2320.9482 0.0091813854 0.019386918 -0.0017886795 0.0099459177 -2320.9482 0 998900 -2320.9482 -2320.9482 3.3285484e-05 0.00051731744 0.00057337193 -0.00099083291 -2320.9482 0 999000 -2320.9482 -2320.9482 4.5345298e-07 -7.4682429e-06 8.0448829e-06 7.8371893e-07 -2320.9482 0 999041 -2320.9482 -2320.9482 1.332314e-07 5.7916501e-07 1.0743894e-06 -1.2538602e-06 -2320.9482 0 Loop time of 1.48209 on 1 procs for 994 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.91527749 -2320.94821978 -2320.94821978 Force two-norm initial, final = 11.3046 1.9707e-09 Force max component initial, final = 9.63206 1.35351e-09 Final line search alpha, max atom move = 1 1.35351e-09 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 73.55 Neigh | 0.21148 | 0.21148 | 0.21148 | 0.0 | 14.27 Comm | 0.057568 | 0.057568 | 0.057568 | 0.0 | 3.88 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.06 Other | | 0.1219 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 238 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999041 -2321.72 -2321.72 -3732.0863 3441.8571 -4735.145 -9902.9708 -2321.72 0 999100 -2321.7581 -2321.7581 1456.9352 1008.3678 1891.745 1470.6927 -2321.7581 0 999200 -2321.7593 -2321.7593 45.421454 84.637927 -89.735464 141.3619 -2321.7593 0 999300 -2321.7593 -2321.7593 3.62425 11.463866 4.937514 -5.5286302 -2321.7593 0 999400 -2321.7593 -2321.7593 -3.1821431 -5.3723633 1.0509839 -5.2250499 -2321.7593 0 999500 -2321.7593 -2321.7593 -0.16668463 -0.038252604 -0.27382046 -0.18798084 -2321.7593 0 999600 -2321.7593 -2321.7593 -0.0059393158 -0.014461859 -0.00041389752 -0.0029421912 -2321.7593 0 999700 -2321.7593 -2321.7593 -0.0018154005 -0.0073064436 0.00031620586 0.0015440362 -2321.7593 0 999800 -2321.7593 -2321.7593 -2.304082e-07 -8.5791622e-07 5.6380735e-07 -3.9711573e-07 -2321.7593 0 999823 -2321.7593 -2321.7593 4.9316632e-07 -2.9061822e-06 4.622457e-06 -2.3677584e-07 -2321.7593 0 Loop time of 1.21861 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.71997668 -2321.75934876 -2321.75934876 Force two-norm initial, final = 12.8134 5.96091e-09 Force max component initial, final = 10.6872 4.98786e-09 Final line search alpha, max atom move = 1 4.98786e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8618 | 0.8618 | 0.8618 | 0.0 | 70.72 Neigh | 0.21386 | 0.21386 | 0.21386 | 0.0 | 17.55 Comm | 0.046934 | 0.046934 | 0.046934 | 0.0 | 3.85 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.06 Other | | 0.09516 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 215 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999823 -2322.4795 -2322.4795 -3337.2776 4290.5011 -5450.3687 -8851.9653 -2322.4795 0 999900 -2322.5127 -2322.5127 -40.070773 -25.826971 -144.52181 50.136458 -2322.5127 0 1000000 -2322.5133 -2322.5133 -21.891814 -24.844644 -79.438528 38.607732 -2322.5133 0 1000100 -2322.5133 -2322.5133 3.7252759 3.3024945 4.2754731 3.59786 -2322.5133 0 1000200 -2322.5133 -2322.5133 1.7379103 3.1962624 1.2780856 0.73938286 -2322.5133 0 1000300 -2322.5133 -2322.5133 -0.63756658 -0.1138709 -0.83371379 -0.96511505 -2322.5133 0 1000400 -2322.5133 -2322.5133 -0.39203687 -0.30620281 -0.44367319 -0.42623462 -2322.5133 0 1000500 -2322.5133 -2322.5133 -0.20335878 -0.51678898 0.079976203 -0.17326354 -2322.5133 0 1000600 -2322.5133 -2322.5133 0.084962991 0.048883735 0.10693176 0.099073484 -2322.5133 0 1000700 -2322.5133 -2322.5133 0.0001996632 0.00021808608 0.00023006846 0.00015083506 -2322.5133 0 1000800 -2322.5133 -2322.5133 3.4769744e-06 5.4453178e-06 2.4683817e-06 2.5172236e-06 -2322.5133 0 1000823 -2322.5133 -2322.5133 -3.6783237e-06 -3.1180283e-05 3.1934627e-05 -1.1789315e-05 -2322.5133 0 Loop time of 1.46896 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.47950741 -2322.51334068 -2322.51334068 Force two-norm initial, final = 12.4867 5.00154e-08 Force max component initial, final = 9.55073 3.44539e-08 Final line search alpha, max atom move = 1 3.44539e-08 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.103 | 1.103 | 1.103 | 0.0 | 75.09 Neigh | 0.18479 | 0.18479 | 0.18479 | 0.0 | 12.58 Comm | 0.056846 | 0.056846 | 0.056846 | 0.0 | 3.87 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.06 Other | | 0.1232 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 206 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000823 -2323.0151 -2323.0151 -2307.4312 5113.8421 -5904.1637 -6131.9722 -2323.0151 0 1000900 -2323.0321 -2323.0321 -22.78836 -55.962054 -17.422397 5.0193699 -2323.0321 0 1001000 -2323.0323 -2323.0323 -1.8397199 19.328658 -19.257851 -5.5899668 -2323.0323 0 1001100 -2323.0323 -2323.0323 1.737508 2.9884724 8.2872072 -6.0631556 -2323.0323 0 1001200 -2323.0323 -2323.0323 0.89962521 2.0865847 0.52696783 0.085323102 -2323.0323 0 1001300 -2323.0323 -2323.0323 0.052860951 0.051429063 -0.038969769 0.14612356 -2323.0323 0 1001400 -2323.0323 -2323.0323 -0.0015366043 -0.0016909235 -0.0008438678 -0.0020750216 -2323.0323 0 1001500 -2323.0323 -2323.0323 -3.1347692e-05 4.6718992e-06 -0.00012751622 2.8801242e-05 -2323.0323 0 1001600 -2323.0323 -2323.0323 2.4443788e-06 1.8483099e-06 2.5610237e-06 2.9238028e-06 -2323.0323 0 1001635 -2323.0323 -2323.0323 -1.7638534e-06 -2.2917752e-06 -6.2794142e-07 -2.3718436e-06 -2323.0323 0 Loop time of 1.23198 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 = -2323.01512076 -2323.03227467 -2323.03227467 Force two-norm initial, final = 10.9076 3.64027e-09 Force max component initial, final = 6.61467 2.55866e-09 Final line search alpha, max atom move = 1 2.55866e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89394 | 0.89394 | 0.89394 | 0.0 | 72.56 Neigh | 0.18901 | 0.18901 | 0.18901 | 0.0 | 15.34 Comm | 0.048583 | 0.048583 | 0.048583 | 0.0 | 3.94 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.05 Other | | 0.09962 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 212 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001635 -2323.1054 -2323.1054 -324.97554 5864.7319 -5930.3652 -909.29336 -2323.1054 0 1001700 -2323.1074 -2323.1074 9.7706236 -9.1948983 21.716579 16.79019 -2323.1074 0 1001800 -2323.1074 -2323.1074 -0.39841686 -0.19281075 -0.36664775 -0.63579208 -2323.1074 0 1001900 -2323.1074 -2323.1074 -0.046641821 0.092648444 0.079501475 -0.31207538 -2323.1074 0 1002000 -2323.1074 -2323.1074 -0.37794027 -0.63803325 -0.11123134 -0.38455622 -2323.1074 0 1002100 -2323.1074 -2323.1074 0.0082900061 -0.079505053 0.068102938 0.036272133 -2323.1074 0 1002184 -2323.1074 -2323.1074 0.051423109 0.017959678 0.093127979 0.043181669 -2323.1074 0 Loop time of 0.765636 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.10536601 -2323.10740846 -2323.10740846 Force two-norm initial, final = 9.05432 0.000163881 Force max component initial, final = 6.39631 0.000100469 Final line search alpha, max atom move = 1 0.000100469 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59845 | 0.59845 | 0.59845 | 0.0 | 78.16 Neigh | 0.070555 | 0.070555 | 0.070555 | 0.0 | 9.22 Comm | 0.028989 | 0.028989 | 0.028989 | 0.0 | 3.79 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.06 Other | | 0.06707 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 1002184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002184 -2322.5574 -2322.5574 2511.761 6256.8038 -5415.2604 6693.7397 -2322.5574 0 1002200 -2322.5736 -2322.5736 96.832389 149.70144 113.44711 27.348612 -2322.5736 0 1002300 -2322.5762 -2322.5762 -6.898805 -0.29338995 -11.538332 -8.8646926 -2322.5762 0 1002400 -2322.5762 -2322.5762 -22.53445 -48.765377 -14.574088 -4.263887 -2322.5762 0 1002500 -2322.5762 -2322.5762 0.28921089 -4.5061 2.5252364 2.8484963 -2322.5762 0 1002600 -2322.5762 -2322.5762 0.75696638 1.3671794 0.4679137 0.43580601 -2322.5762 0 1002700 -2322.5762 -2322.5762 -0.17447043 -1.1792173 0.2623482 0.3934578 -2322.5762 0 1002800 -2322.5762 -2322.5762 0.22325174 0.14580575 0.2746764 0.24927306 -2322.5762 0 1002900 -2322.5762 -2322.5762 -0.1038948 0.0077123693 -0.21419534 -0.10520143 -2322.5762 0 1002905 -2322.5762 -2322.5762 -0.010311894 -0.035496095 0.011825362 -0.0072649499 -2322.5762 0 Loop time of 1.05669 on 1 procs for 721 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.5573772 -2322.57624842 -2322.57624842 Force two-norm initial, final = 11.699 5.84752e-05 Force max component initial, final = 7.21952 3.82814e-05 Final line search alpha, max atom move = 1 3.82814e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78507 | 0.78507 | 0.78507 | 0.0 | 74.29 Neigh | 0.14235 | 0.14235 | 0.14235 | 0.0 | 13.47 Comm | 0.041005 | 0.041005 | 0.041005 | 0.0 | 3.88 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.06 Other | | 0.08752 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 161 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 : 1002905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002905 -2321.3301 -2321.3301 5637.3754 5966.1518 -4453.9244 15399.899 -2321.3301 0 1003000 -2321.4167 -2321.4167 176.93402 -3.2863823 107.99996 426.08848 -2321.4167 0 1003100 -2321.4176 -2321.4176 0.34352411 6.8250569 -20.32339 14.528905 -2321.4176 0 1003200 -2321.4176 -2321.4176 13.795468 -6.5518212 9.5699783 38.368246 -2321.4176 0 1003300 -2321.4176 -2321.4176 0.49153367 -0.59742585 -0.16339781 2.2354247 -2321.4176 0 1003400 -2321.4176 -2321.4176 -0.46221314 -0.37331876 -0.51165043 -0.50167024 -2321.4176 0 1003500 -2321.4176 -2321.4176 -0.048601222 -0.068358114 -0.077600425 0.00015487146 -2321.4176 0 1003589 -2321.4176 -2321.4176 0.087989771 0.10981361 0.14623499 0.0079207179 -2321.4176 0 Loop time of 1.13506 on 1 procs for 684 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.33006167 -2321.41763593 -2321.41763593 Force two-norm initial, final = 19.1616 0.000311421 Force max component initial, final = 16.6119 0.000157825 Final line search alpha, max atom move = 1 0.000157825 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74509 | 0.74509 | 0.74509 | 0.0 | 65.64 Neigh | 0.25969 | 0.25969 | 0.25969 | 0.0 | 22.88 Comm | 0.045856 | 0.045856 | 0.045856 | 0.0 | 4.04 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.05 Other | | 0.08371 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 265 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003589 -2319.5885 -2319.5885 8386.1727 5089.1515 -3226.7535 23296.12 -2319.5885 0 1003600 -2319.7372 -2319.7372 -1485.2272 -1529.7174 -2379.0334 -546.93079 -2319.7372 0 1003700 -2319.7724 -2319.7724 74.215148 -121.92132 220.35483 124.21194 -2319.7724 0 1003800 -2319.7729 -2319.7729 -87.864108 -40.489841 -64.753364 -158.34912 -2319.7729 0 1003900 -2319.773 -2319.773 -32.596251 8.1554518 -57.760296 -48.18391 -2319.773 0 1004000 -2319.773 -2319.773 4.8826509 8.1312114 1.5052922 5.0114492 -2319.773 0 1004100 -2319.773 -2319.773 -0.92586129 0.98379777 0.55738407 -4.3187657 -2319.773 0 1004200 -2319.773 -2319.773 -0.026055492 -0.038318857 -0.036360443 -0.0034871778 -2319.773 0 1004239 -2319.773 -2319.773 0.031706332 0.014275146 0.019444636 0.061399213 -2319.773 0 Loop time of 1.05233 on 1 procs for 650 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.58849667 -2319.77296122 -2319.77296122 Force two-norm initial, final = 27.0786 0.000100431 Force max component initial, final = 25.1374 6.62438e-05 Final line search alpha, max atom move = 1 6.62438e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70606 | 0.70606 | 0.70606 | 0.0 | 67.10 Neigh | 0.22258 | 0.22258 | 0.22258 | 0.0 | 21.15 Comm | 0.043542 | 0.043542 | 0.043542 | 0.0 | 4.14 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.06 Other | | 0.07942 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 250 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004239 -2317.6051 -2317.6051 9977.5731 3680.5011 -2133.9577 28386.176 -2317.6051 0 1004300 -2317.8602 -2317.8602 66.421933 -118.28293 171.78784 145.76089 -2317.8602 0 1004400 -2317.8649 -2317.8649 -55.341194 -0.10611894 84.681275 -250.59874 -2317.8649 0 1004500 -2317.8651 -2317.8651 -131.49766 -143.52144 -46.758816 -204.21273 -2317.8651 0 1004600 -2317.8651 -2317.8651 1.6797441 2.2397167 5.6725621 -2.8730466 -2317.8651 0 1004700 -2317.8652 -2317.8652 -3.4389848 -3.7155395 -1.1482731 -5.4531418 -2317.8652 0 1004800 -2317.8652 -2317.8652 -0.14621476 -0.10909563 0.3249438 -0.65449245 -2317.8652 0 1004853 -2317.8652 -2317.8652 0.013380929 0.00049538428 -0.010482412 0.050129816 -2317.8652 0 Loop time of 1.03627 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.60506251 -2317.86515749 -2317.86515749 Force two-norm initial, final = 32.3353 6.7789e-05 Force max component initial, final = 30.6441 5.41109e-05 Final line search alpha, max atom move = 1 5.41109e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66825 | 0.66825 | 0.66825 | 0.0 | 64.49 Neigh | 0.24703 | 0.24703 | 0.24703 | 0.0 | 23.84 Comm | 0.043765 | 0.043765 | 0.043765 | 0.0 | 4.22 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.05 Other | | 0.07659 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 278 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004853 -2315.6104 -2315.6104 10464.398 2285.1352 -1282.5399 30390.598 -2315.6104 0 1004900 -2315.8824 -2315.8824 -487.08415 -1931.4737 -590.97752 1061.1988 -2315.8824 0 1005000 -2315.8987 -2315.8987 -55.572717 -255.39643 103.30965 -14.631368 -2315.8987 0 1005100 -2315.8988 -2315.8988 -12.621926 -17.363009 -9.2822562 -11.220513 -2315.8988 0 1005200 -2315.8988 -2315.8988 -112.70507 -74.798262 -196.38647 -66.93049 -2315.8988 0 1005300 -2315.8988 -2315.8988 -2.7398543 -1.6991445 -5.0906949 -1.4297234 -2315.8988 0 1005400 -2315.8988 -2315.8988 0.072496061 0.030270805 0.15596457 0.031252808 -2315.8988 0 1005500 -2315.8988 -2315.8988 0.014528926 0.028058592 0.0021384375 0.013389749 -2315.8988 0 1005528 -2315.8988 -2315.8988 0.0011790393 0.0041820477 -0.0001571091 -0.00048782061 -2315.8988 0 Loop time of 1.11479 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.61037415 -2315.89882152 -2315.89882152 Force two-norm initial, final = 34.3644 9.2505e-06 Force max component initial, final = 32.8269 4.52069e-06 Final line search alpha, max atom move = 1 4.52069e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73189 | 0.73189 | 0.73189 | 0.0 | 65.65 Neigh | 0.25251 | 0.25251 | 0.25251 | 0.0 | 22.65 Comm | 0.046827 | 0.046827 | 0.046827 | 0.0 | 4.20 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.05 Other | | 0.08283 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 285 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005528 -2313.7416 -2313.7416 10003.425 812.74544 -715.78743 29913.316 -2313.7416 0 1005600 -2314.0083 -2314.0083 -212.74823 -131.57916 -282.9797 -223.68582 -2314.0083 0 1005700 -2314.0159 -2314.0159 -391.0044 -191.89217 -592.42821 -388.69281 -2314.0159 0 1005800 -2314.016 -2314.016 -2.8511322 -3.7804268 34.047549 -38.820519 -2314.016 0 1005900 -2314.016 -2314.016 -3.6054567 -5.3464424 -3.4846863 -1.9852415 -2314.016 0 1006000 -2314.016 -2314.016 2.4544222 -0.19334997 7.8357026 -0.27908611 -2314.016 0 1006033 -2314.016 -2314.016 -0.37318818 0.54801188 0.20233384 -1.8699103 -2314.016 0 Loop time of 0.875993 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.74156853 -2314.01598043 -2314.01598043 Force two-norm initial, final = 33.7156 0.00232344 Force max component initial, final = 32.3319 0.00202096 Final line search alpha, max atom move = 1 0.00202096 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54815 | 0.54815 | 0.54815 | 0.0 | 62.57 Neigh | 0.22643 | 0.22643 | 0.22643 | 0.0 | 25.85 Comm | 0.038202 | 0.038202 | 0.038202 | 0.0 | 4.36 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.05 Other | | 0.06271 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 255 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006033 -2312.0565 -2312.0565 9272.6508 41.115121 -334.24328 28111.081 -2312.0565 0 1006100 -2312.2914 -2312.2914 112.90947 -17.808073 528.18035 -171.64386 -2312.2914 0 1006200 -2312.2955 -2312.2955 -66.093683 -118.69036 -54.712116 -24.878575 -2312.2955 0 1006300 -2312.2955 -2312.2955 17.396811 48.44132 -22.438499 26.187611 -2312.2955 0 1006400 -2312.2956 -2312.2956 -3.1862592 -3.4818181 -4.3804335 -1.6965262 -2312.2956 0 1006500 -2312.2956 -2312.2956 -2.5615811 -12.627761 -0.13750691 5.0805244 -2312.2956 0 1006600 -2312.2956 -2312.2956 0.72189915 -1.1580631 2.6475325 0.676228 -2312.2956 0 1006700 -2312.2956 -2312.2956 0.016105306 0.017920093 0.047621052 -0.017225227 -2312.2956 0 1006800 -2312.2956 -2312.2956 -0.00018261541 -0.00027921815 0.00067533247 -0.00094396053 -2312.2956 0 1006900 -2312.2956 -2312.2956 -5.1399437e-06 -3.7578034e-05 2.5937627e-05 -3.779424e-06 -2312.2956 0 1006985 -2312.2956 -2312.2956 4.1388089e-08 3.2652373e-09 6.13237e-08 5.957533e-08 -2312.2956 0 Loop time of 1.41266 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.05651249 -2312.2955618 -2312.2955618 Force two-norm initial, final = 31.6415 1.23584e-10 Force max component initial, final = 30.4031 6.63598e-11 Final line search alpha, max atom move = 1 6.63598e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0305 | 1.0305 | 1.0305 | 0.0 | 72.95 Neigh | 0.20729 | 0.20729 | 0.20729 | 0.0 | 14.67 Comm | 0.056497 | 0.056497 | 0.056497 | 0.0 | 4.00 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.06 Other | | 0.1173 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 233 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006985 -2310.5793 -2310.5793 8286.2562 -483.12085 -122.77999 25464.669 -2310.5793 0 1007000 -2310.7468 -2310.7468 -1833.3735 709.67266 -5900.5503 -309.24275 -2310.7468 0 1007100 -2310.7734 -2310.7734 -309.84651 -595.56163 95.050832 -429.02872 -2310.7734 0 1007200 -2310.7746 -2310.7746 -2.4867343 -22.120506 41.830889 -27.170586 -2310.7746 0 1007300 -2310.7746 -2310.7746 -2.3012237 -11.259627 13.522102 -9.1661459 -2310.7746 0 1007400 -2310.7746 -2310.7746 -8.412753 -10.535061 -5.2320374 -9.4711611 -2310.7746 0 1007500 -2310.7746 -2310.7746 -0.46147304 -0.50372298 0.62587112 -1.5065673 -2310.7746 0 1007600 -2310.7746 -2310.7746 -0.17176933 0.087589112 -0.39659226 -0.20630483 -2310.7746 0 1007691 -2310.7746 -2310.7746 0.010785907 0.011298964 0.010995941 0.010062815 -2310.7746 0 Loop time of 1.0979 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.57926394 -2310.77460281 -2310.77460281 Force two-norm initial, final = 28.6429 2.04959e-05 Force max component initial, final = 27.5577 1.22357e-05 Final line search alpha, max atom move = 1 1.22357e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77147 | 0.77147 | 0.77147 | 0.0 | 70.27 Neigh | 0.19423 | 0.19423 | 0.19423 | 0.0 | 17.69 Comm | 0.044579 | 0.044579 | 0.044579 | 0.0 | 4.06 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.05 Other | | 0.0869 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 218 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007691 -2310.8897 -2310.8897 -561.70493 -132.12696 205.87862 -1758.8665 -2310.8897 0 1007700 -2310.8904 -2310.8904 121.66083 618.37473 -300.17867 46.786439 -2310.8904 0 1007800 -2310.8908 -2310.8908 16.792752 40.357688 1.0990233 8.9215462 -2310.8908 0 1007900 -2310.8908 -2310.8908 -3.199772 -3.9770002 4.1175989 -9.7399147 -2310.8908 0 1008000 -2310.8908 -2310.8908 -0.21583409 -0.32319205 -0.17592261 -0.14838762 -2310.8908 0 1008100 -2310.8908 -2310.8908 -0.19631795 0.12776206 -0.1330887 -0.58362721 -2310.8908 0 1008200 -2310.8908 -2310.8908 -0.50364979 -1.0128184 -0.81242783 0.31429691 -2310.8908 0 1008268 -2310.8908 -2310.8908 0.0050610672 0.0067754023 -0.023446815 0.031854614 -2310.8908 0 Loop time of 0.857348 on 1 procs for 577 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.88969018 -2310.89077419 -2310.89077419 Force two-norm initial, final = 1.99502 5.88869e-05 Force max component initial, final = 1.90452 3.44926e-05 Final line search alpha, max atom move = 1 3.44926e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63155 | 0.63155 | 0.63155 | 0.0 | 73.66 Neigh | 0.12054 | 0.12054 | 0.12054 | 0.0 | 14.06 Comm | 0.033379 | 0.033379 | 0.033379 | 0.0 | 3.89 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.06 Other | | 0.07127 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 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 : 1008268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008268 -2309.4295 -2309.4295 7150.296 -844.14813 -15.105301 22310.142 -2309.4295 0 1008300 -2309.5668 -2309.5668 -242.45165 -40.275893 -318.31842 -368.76064 -2309.5668 0 1008400 -2309.5794 -2309.5794 -83.667228 -99.35056 -186.38907 34.737947 -2309.5794 0 1008500 -2309.5795 -2309.5795 -69.537869 -87.2946 13.205047 -134.52405 -2309.5795 0 1008600 -2309.5795 -2309.5795 -2.4252517 1.8488761 2.31753 -11.442161 -2309.5795 0 1008700 -2309.5795 -2309.5795 -0.1443279 0.25047934 -0.36860189 -0.31486115 -2309.5795 0 1008800 -2309.5795 -2309.5795 0.46881885 0.50547537 0.23469294 0.66628823 -2309.5795 0 1008811 -2309.5795 -2309.5795 -0.1028077 0.21046971 -0.47972866 -0.03916416 -2309.5795 0 Loop time of 0.866458 on 1 procs for 543 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.42951211 -2309.57948905 -2309.57948905 Force two-norm initial, final = 25.0915 0.000738047 Force max component initial, final = 24.1566 0.00051967 Final line search alpha, max atom move = 1 0.00051967 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59494 | 0.59494 | 0.59494 | 0.0 | 68.66 Neigh | 0.16828 | 0.16828 | 0.16828 | 0.0 | 19.42 Comm | 0.035517 | 0.035517 | 0.035517 | 0.0 | 4.10 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.05 Other | | 0.06713 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59564 ave 59564 max 59564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59564 Ave neighs/atom = 513.483 Neighbor list builds = 189 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008811 -2308.3629 -2308.3629 5983.8604 -1065.5727 37.706235 18979.448 -2308.3629 0 1008900 -2308.4718 -2308.4718 -67.155485 -88.986414 -21.278555 -91.201487 -2308.4718 0 1009000 -2308.4727 -2308.4727 -172.5078 -181.58794 -175.13479 -160.80067 -2308.4727 0 1009100 -2308.4727 -2308.4727 -18.909971 -35.952185 -3.6073109 -17.170418 -2308.4727 0 1009200 -2308.4727 -2308.4727 -0.8458255 -3.3901148 3.4066348 -2.5539965 -2308.4727 0 1009300 -2308.4727 -2308.4727 0.22939056 0.97081957 0.23066036 -0.51330825 -2308.4727 0 1009374 -2308.4727 -2308.4727 0.094429799 -0.0352526 0.35734398 -0.03880198 -2308.4727 0 Loop time of 0.954003 on 1 procs for 563 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.36286948 -2308.4727032 -2308.4727032 Force two-norm initial, final = 21.3587 0.000393034 Force max component initial, final = 20.5608 0.000387271 Final line search alpha, max atom move = 1 0.000387271 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61553 | 0.61553 | 0.61553 | 0.0 | 64.52 Neigh | 0.22866 | 0.22866 | 0.22866 | 0.0 | 23.97 Comm | 0.040151 | 0.040151 | 0.040151 | 0.0 | 4.21 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.05 Other | | 0.06905 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 255 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009374 -2307.4855 -2307.4855 4891.3468 -1121.3099 84.710348 15710.64 -2307.4855 0 1009400 -2307.5537 -2307.5537 562.47209 409.58058 798.01763 479.81805 -2307.5537 0 1009500 -2307.5615 -2307.5615 -61.542633 0.1134994 -122.7538 -61.987598 -2307.5615 0 1009600 -2307.5616 -2307.5616 -60.09888 -23.084685 -97.748034 -59.463922 -2307.5616 0 1009700 -2307.5617 -2307.5617 1.590842 -11.923676 6.1774387 10.518764 -2307.5617 0 1009800 -2307.5617 -2307.5617 -1.8114514 -1.2432903 -1.360059 -2.8310049 -2307.5617 0 1009900 -2307.5617 -2307.5617 -0.065684604 -0.094174382 -0.18457085 0.081691424 -2307.5617 0 1010000 -2307.5617 -2307.5617 0.32401676 0.62264742 0.12205373 0.22734914 -2307.5617 0 1010100 -2307.5617 -2307.5617 -0.036495948 -0.13539945 0.055414214 -0.029502609 -2307.5617 0 1010154 -2307.5617 -2307.5617 -0.062648464 -0.16311514 -0.048393474 0.023563227 -2307.5617 0 Loop time of 1.20046 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.48550215 -2307.56166126 -2307.56166126 Force two-norm initial, final = 17.6918 0.000194413 Force max component initial, final = 17.0272 0.000176858 Final line search alpha, max atom move = 1 0.000176858 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85643 | 0.85643 | 0.85643 | 0.0 | 71.34 Neigh | 0.20073 | 0.20073 | 0.20073 | 0.0 | 16.72 Comm | 0.04744 | 0.04744 | 0.04744 | 0.0 | 3.95 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.06 Other | | 0.09502 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 224 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010154 -2306.7874 -2306.7874 3885.7887 -994.71256 107.2044 12544.874 -2306.7874 0 1010200 -2306.834 -2306.834 -681.01073 -1672.3605 -606.85537 236.18369 -2306.834 0 1010300 -2306.8366 -2306.8366 -1.0227498 -12.399662 -0.43032266 9.7617354 -2306.8366 0 1010400 -2306.8366 -2306.8366 -13.397511 5.8611182 -23.343095 -22.710556 -2306.8366 0 1010500 -2306.8366 -2306.8366 7.7403495 13.102397 2.0463595 8.0722921 -2306.8366 0 1010600 -2306.8366 -2306.8366 1.3633074 -4.3064876 3.6446154 4.7517944 -2306.8366 0 1010700 -2306.8366 -2306.8366 -0.056735162 0.14222776 -0.84809077 0.53565753 -2306.8366 0 1010800 -2306.8366 -2306.8366 0.49924961 0.78451485 0.31985267 0.39338132 -2306.8366 0 1010900 -2306.8366 -2306.8366 0.32732054 0.83189844 0.47632203 -0.32625885 -2306.8366 0 1010958 -2306.8366 -2306.8366 -0.019039275 -0.078053113 -0.30004411 0.32097939 -2306.8366 0 Loop time of 1.25549 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 = -2306.78742892 -2306.83662171 -2306.83662171 Force two-norm initial, final = 14.1316 0.000491601 Force max component initial, final = 13.6013 0.00034801 Final line search alpha, max atom move = 1 0.00034801 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88056 | 0.88056 | 0.88056 | 0.0 | 70.14 Neigh | 0.22558 | 0.22558 | 0.22558 | 0.0 | 17.97 Comm | 0.05031 | 0.05031 | 0.05031 | 0.0 | 4.01 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.05 Other | | 0.09821 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 252 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010958 -2306.2592 -2306.2592 2866.7122 -834.65571 3.2081959 9431.584 -2306.2592 0 1011000 -2306.2864 -2306.2864 -70.345422 -92.928742 -19.779063 -98.328461 -2306.2864 0 1011100 -2306.2877 -2306.2877 -13.566079 -102.57213 -51.086144 112.96004 -2306.2877 0 1011200 -2306.2877 -2306.2877 -3.9252346 -2.7658076 -4.9180738 -4.0918225 -2306.2877 0 1011300 -2306.2877 -2306.2877 2.7974024 7.0578642 -5.8407142 7.1750572 -2306.2877 0 1011400 -2306.2877 -2306.2877 -0.27981723 0.69897139 -1.2073171 -0.33110596 -2306.2877 0 1011500 -2306.2877 -2306.2877 -0.17614414 -0.99374127 0.69632643 -0.23101759 -2306.2877 0 1011600 -2306.2877 -2306.2877 0.062086129 -0.071539386 0.24243492 0.015362853 -2306.2877 0 1011700 -2306.2877 -2306.2877 -0.003235603 -0.00059381162 -0.0072687817 -0.0018442159 -2306.2877 0 1011767 -2306.2877 -2306.2877 0.00017894234 0.00078236315 -3.5248641e-05 -0.00021028748 -2306.2877 0 Loop time of 1.20661 on 1 procs for 809 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.25920725 -2306.2877412 -2306.2877412 Force two-norm initial, final = 10.6331 8.83359e-07 Force max component initial, final = 10.229 8.48724e-07 Final line search alpha, max atom move = 1 8.48724e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88708 | 0.88708 | 0.88708 | 0.0 | 73.52 Neigh | 0.17325 | 0.17325 | 0.17325 | 0.0 | 14.36 Comm | 0.046773 | 0.046773 | 0.046773 | 0.0 | 3.88 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.06 Other | | 0.09859 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 Neighbor list builds = 194 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011767 -2305.8935 -2305.8935 1949.8555 -646.74573 30.952886 6465.3594 -2305.8935 0 1011800 -2305.9062 -2305.9062 -32.353221 259.8423 277.57182 -634.47378 -2305.9062 0 1011900 -2305.9072 -2305.9072 -51.016319 -156.96009 -42.456001 46.367137 -2305.9072 0 1012000 -2305.9072 -2305.9072 -13.43376 -10.441776 -14.768404 -15.091098 -2305.9072 0 1012100 -2305.9072 -2305.9072 0.067989844 3.0590896 -6.0155347 3.1604146 -2305.9072 0 1012200 -2305.9072 -2305.9072 -0.40379258 -0.77967589 -0.52176571 0.090063869 -2305.9072 0 1012300 -2305.9072 -2305.9072 0.017043355 -0.023411479 -0.095285586 0.16982713 -2305.9072 0 1012400 -2305.9072 -2305.9072 -0.029434134 0.036174838 -0.034137029 -0.090340211 -2305.9072 0 1012500 -2305.9072 -2305.9072 -0.0020082796 -0.028004352 0.020747807 0.0012317063 -2305.9072 0 1012600 -2305.9072 -2305.9072 -8.5310153e-05 -6.0953288e-05 -0.00011487467 -8.0102498e-05 -2305.9072 0 1012700 -2305.9072 -2305.9072 -3.2335554e-07 -1.3199142e-07 -6.2474707e-08 -7.7560048e-07 -2305.9072 0 1012733 -2305.9072 -2305.9072 -9.7190128e-09 -8.2131393e-10 -3.5077087e-08 6.7413624e-09 -2305.9072 0 Loop time of 1.39054 on 1 procs for 966 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.89348549 -2305.90717604 -2305.90717604 Force two-norm initial, final = 7.29887 7.20305e-11 Force max component initial, final = 7.01363 3.80572e-11 Final line search alpha, max atom move = 1 3.80572e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0584 | 1.0584 | 1.0584 | 0.0 | 76.11 Neigh | 0.1595 | 0.1595 | 0.1595 | 0.0 | 11.47 Comm | 0.05316 | 0.05316 | 0.05316 | 0.0 | 3.82 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.06 Other | | 0.1185 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 178 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012733 -2305.6851 -2305.6851 1075.7837 -374.05336 -33.679332 3635.0837 -2305.6851 0 1012800 -2305.6895 -2305.6895 85.943164 158.91033 144.38074 -45.461584 -2305.6895 0 1012900 -2305.6896 -2305.6896 -8.0888821 -8.6339156 -4.029106 -11.603624 -2305.6896 0 1013000 -2305.6896 -2305.6896 -0.18770663 -0.30134371 -0.29786136 0.036085165 -2305.6896 0 1013100 -2305.6896 -2305.6896 -0.28999095 1.0362699 -0.56841521 -1.3378276 -2305.6896 0 1013194 -2305.6896 -2305.6896 -0.0041622514 0.013490371 -0.0063092725 -0.019667853 -2305.6896 0 Loop time of 0.717835 on 1 procs for 461 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.68514196 -2305.68960399 -2305.68960399 Force two-norm initial, final = 4.1074 4.5586e-05 Force max component initial, final = 3.94399 2.13392e-05 Final line search alpha, max atom move = 1 2.13392e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50583 | 0.50583 | 0.50583 | 0.0 | 70.47 Neigh | 0.126 | 0.126 | 0.126 | 0.0 | 17.55 Comm | 0.028899 | 0.028899 | 0.028899 | 0.0 | 4.03 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.06 Other | | 0.05662 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 140 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013194 -2305.6312 -2305.6312 374.19506 60.423817 14.512987 1047.6484 -2305.6312 0 1013200 -2305.6314 -2305.6314 -262.69795 -227.86025 -274.28921 -285.94439 -2305.6314 0 1013300 -2305.6315 -2305.6315 -0.64335459 22.939187 -21.831791 -3.03746 -2305.6315 0 1013400 -2305.6315 -2305.6315 0.71052905 0.96880535 -0.069055677 1.2318375 -2305.6315 0 1013500 -2305.6315 -2305.6315 -0.76121908 -0.98803692 -0.64110094 -0.65451937 -2305.6315 0 1013600 -2305.6315 -2305.6315 -0.11123205 -0.13567663 -0.12793856 -0.070080962 -2305.6315 0 1013700 -2305.6315 -2305.6315 -0.00017524072 -0.0011360169 -0.0010192491 0.0016295438 -2305.6315 0 1013728 -2305.6315 -2305.6315 0.0029888464 0.011672704 0.0014059484 -0.0041121129 -2305.6315 0 Loop time of 0.770614 on 1 procs for 534 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.63116027 -2305.6315107 -2305.6315107 Force two-norm initial, final = 1.17542 1.35818e-05 Force max component initial, final = 1.13678 1.26661e-05 Final line search alpha, max atom move = 1 1.26661e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59615 | 0.59615 | 0.59615 | 0.0 | 77.36 Neigh | 0.079408 | 0.079408 | 0.079408 | 0.0 | 10.30 Comm | 0.028967 | 0.028967 | 0.028967 | 0.0 | 3.76 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.05 Other | | 0.06556 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013728 -2305.7294 -2305.7294 -490.38772 160.44752 -1.5572772 -1630.0534 -2305.7294 0 1013800 -2305.7303 -2305.7303 -49.347166 -1.3096495 10.600946 -157.3328 -2305.7303 0 1013900 -2305.7303 -2305.7303 -1.3885199 -1.5055421 -2.5761788 -0.083838847 -2305.7303 0 1014000 -2305.7303 -2305.7303 0.25043508 -0.079836803 1.7025119 -0.87136988 -2305.7303 0 1014100 -2305.7303 -2305.7303 0.24608104 0.45849165 0.019939472 0.25981201 -2305.7303 0 1014200 -2305.7303 -2305.7303 0.095024035 -0.036780239 0.44172113 -0.11986878 -2305.7303 0 Loop time of 0.730934 on 1 procs for 472 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.72940336 -2305.73032144 -2305.73032144 Force two-norm initial, final = 1.83995 0.000499879 Force max component initial, final = 1.76879 0.000479298 Final line search alpha, max atom move = 1 0.000479298 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52658 | 0.52658 | 0.52658 | 0.0 | 72.04 Neigh | 0.11721 | 0.11721 | 0.11721 | 0.0 | 16.03 Comm | 0.028697 | 0.028697 | 0.028697 | 0.0 | 3.93 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.06 Other | | 0.05796 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59503 ave 59503 max 59503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59503 Ave neighs/atom = 512.957 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014200 -2305.9822 -2305.9822 -1270.9126 390.89208 -5.9861085 -4197.6437 -2305.9822 0 1014300 -2305.9883 -2305.9883 -11.33126 29.932871 -40.143464 -23.783185 -2305.9883 0 1014400 -2305.9883 -2305.9883 4.3011929 6.9172558 1.2953173 4.6910055 -2305.9883 0 1014500 -2305.9883 -2305.9883 -2.4417286 2.8861582 5.3949433 -15.606287 -2305.9883 0 1014600 -2305.9883 -2305.9883 1.7926619 1.4852641 -0.54302883 4.4357505 -2305.9883 0 1014700 -2305.9883 -2305.9883 0.047005391 0.072942147 0.050683622 0.017390405 -2305.9883 0 1014788 -2305.9883 -2305.9883 -0.034252361 0.12170532 -0.078603011 -0.14585939 -2305.9883 0 Loop time of 0.926521 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.98215951 -2305.98833554 -2305.98833554 Force two-norm initial, final = 4.73416 0.000226365 Force max component initial, final = 4.55472 0.000158267 Final line search alpha, max atom move = 1 0.000158267 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6597 | 0.6597 | 0.6597 | 0.0 | 71.20 Neigh | 0.15814 | 0.15814 | 0.15814 | 0.0 | 17.07 Comm | 0.036175 | 0.036175 | 0.036175 | 0.0 | 3.90 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.06 Other | | 0.07189 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59498 ave 59498 max 59498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59498 Ave neighs/atom = 512.914 Neighbor list builds = 174 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014788 -2306.3938 -2306.3938 -2148.2498 486.40435 -131.84275 -6799.3109 -2306.3938 0 1014800 -2306.4068 -2306.4068 348.37254 -33.953021 345.72665 733.34399 -2306.4068 0 1014900 -2306.4101 -2306.4101 -83.452784 -199.99522 -64.045156 13.682022 -2306.4101 0 1015000 -2306.4102 -2306.4102 -43.822861 -21.330242 -61.74748 -48.390861 -2306.4102 0 1015100 -2306.4102 -2306.4102 3.2818739 -0.4504106 8.9621608 1.3338715 -2306.4102 0 1015200 -2306.4102 -2306.4102 0.41070496 0.12355606 -0.058765689 1.1673245 -2306.4102 0 1015300 -2306.4102 -2306.4102 0.032755158 0.064543203 0.036188482 -0.0024662103 -2306.4102 0 1015400 -2306.4102 -2306.4102 -0.0023349045 -0.0032284543 -0.0042129118 0.0004366526 -2306.4102 0 1015436 -2306.4102 -2306.4102 0.001033233 -0.00013171455 0.0004917057 0.0027397079 -2306.4102 0 Loop time of 1.04276 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 = -2306.39382221 -2306.41016088 -2306.41016088 Force two-norm initial, final = 7.6532 1.05157e-05 Force max component initial, final = 7.37686 2.9724e-06 Final line search alpha, max atom move = 1 2.9724e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73766 | 0.73766 | 0.73766 | 0.0 | 70.74 Neigh | 0.18475 | 0.18475 | 0.18475 | 0.0 | 17.72 Comm | 0.040618 | 0.040618 | 0.040618 | 0.0 | 3.90 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.05 Other | | 0.07904 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59474 ave 59474 max 59474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59474 Ave neighs/atom = 512.707 Neighbor list builds = 204 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015436 -2306.9706 -2306.9706 -2782.2934 776.06084 26.767566 -9149.7086 -2306.9706 0 1015500 -2307.0005 -2307.0005 101.75526 29.191572 170.63284 105.44138 -2307.0005 0 1015600 -2307.0015 -2307.0015 -21.534173 -24.262206 -37.392012 -2.9482997 -2307.0015 0 1015700 -2307.0015 -2307.0015 -0.32941028 12.320431 -7.9023021 -5.4063597 -2307.0015 0 1015800 -2307.0015 -2307.0015 0.5104346 0.30652715 0.54593928 0.67883736 -2307.0015 0 1015900 -2307.0015 -2307.0015 -0.54842071 -1.4247538 -0.91531763 0.69480926 -2307.0015 0 1016000 -2307.0015 -2307.0015 0.017023622 0.075101007 -0.034029698 0.0099995554 -2307.0015 0 Loop time of 0.906298 on 1 procs for 564 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.97062579 -2307.00153149 -2307.00153149 Force two-norm initial, final = 10.3174 0.000204006 Force max component initial, final = 9.92503 8.14424e-05 Final line search alpha, max atom move = 1 8.14424e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63033 | 0.63033 | 0.63033 | 0.0 | 69.55 Neigh | 0.17068 | 0.17068 | 0.17068 | 0.0 | 18.83 Comm | 0.035999 | 0.035999 | 0.035999 | 0.0 | 3.97 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.06 Other | | 0.06867 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59426 ave 59426 max 59426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59426 Ave neighs/atom = 512.293 Neighbor list builds = 188 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016000 -2307.7209 -2307.7209 -3628.4911 869.47197 -49.520429 -11705.425 -2307.7209 0 1016100 -2307.7716 -2307.7716 -425.7394 -21.091193 -741.31662 -514.81038 -2307.7716 0 1016200 -2307.7718 -2307.7718 -12.016946 3.1727383 -34.250072 -4.973504 -2307.7718 0 1016300 -2307.7718 -2307.7718 -5.6571435 2.6757185 -3.2906888 -16.35646 -2307.7718 0 1016400 -2307.7718 -2307.7718 0.34476313 0.14329529 0.80941896 0.081575152 -2307.7718 0 1016500 -2307.7718 -2307.7718 -0.35888002 -0.22310835 -0.47413894 -0.37939278 -2307.7718 0 1016543 -2307.7718 -2307.7718 -0.0090916239 -0.0059188831 0.0040230312 -0.02537902 -2307.7718 0 Loop time of 0.926032 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.72087969 -2307.77181165 -2307.77181165 Force two-norm initial, final = 13.1831 5.97918e-05 Force max component initial, final = 12.6941 2.75224e-05 Final line search alpha, max atom move = 1 2.75224e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6054 | 0.6054 | 0.6054 | 0.0 | 65.38 Neigh | 0.21535 | 0.21535 | 0.21535 | 0.0 | 23.26 Comm | 0.038111 | 0.038111 | 0.038111 | 0.0 | 4.12 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.05 Other | | 0.06661 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59426 ave 59426 max 59426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59426 Ave neighs/atom = 512.293 Neighbor list builds = 238 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016543 -2308.6543 -2308.6543 -4463.1877 867.60145 -59.539057 -14197.625 -2308.6543 0 1016600 -2308.7271 -2308.7271 340.33874 -195.89549 463.94178 752.96992 -2308.7271 0 1016700 -2308.7301 -2308.7301 344.20983 579.92341 321.84197 130.86409 -2308.7301 0 1016800 -2308.7302 -2308.7302 -18.380608 -12.15592 -35.183466 -7.8024379 -2308.7302 0 1016900 -2308.7303 -2308.7303 7.0254035 9.9537231 3.9274975 7.1949899 -2308.7303 0 1017000 -2308.7303 -2308.7303 -0.0010393875 0.0040140559 -0.0035099347 -0.0036222836 -2308.7303 0 1017100 -2308.7303 -2308.7303 -0.00060195309 0.00012377791 -0.0004356659 -0.0014939713 -2308.7303 0 1017200 -2308.7303 -2308.7303 -7.2744955e-07 3.3870326e-06 4.3754937e-06 -9.944875e-06 -2308.7303 0 1017267 -2308.7303 -2308.7303 9.2492286e-09 -5.7488721e-08 -7.634284e-09 9.287069e-08 -2308.7303 0 Loop time of 1.13627 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.65434126 -2308.73025379 -2308.73025379 Force two-norm initial, final = 15.9758 5.30075e-10 Force max component initial, final = 15.3918 1.40729e-10 Final line search alpha, max atom move = 1 1.40729e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80924 | 0.80924 | 0.80924 | 0.0 | 71.22 Neigh | 0.1934 | 0.1934 | 0.1934 | 0.0 | 17.02 Comm | 0.044515 | 0.044515 | 0.044515 | 0.0 | 3.92 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.05 Other | | 0.08835 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59471 ave 59471 max 59471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59471 Ave neighs/atom = 512.681 Neighbor list builds = 213 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017267 -2309.7809 -2309.7809 -5230.8034 881.52947 -1.9299833 -16572.01 -2309.7809 0 1017300 -2309.8778 -2309.8778 798.49045 2542.2716 1400.0909 -1546.8911 -2309.8778 0 1017400 -2309.8865 -2309.8865 -190.82503 -125.18036 10.377505 -457.67224 -2309.8865 0 1017500 -2309.8866 -2309.8866 15.865105 45.426941 -17.635057 19.803432 -2309.8866 0 1017600 -2309.8866 -2309.8866 -1.078091 6.4869466 -1.2620022 -8.4592175 -2309.8866 0 1017700 -2309.8866 -2309.8866 0.61592672 0.49229693 0.88610117 0.46938205 -2309.8866 0 1017800 -2309.8866 -2309.8866 0.18052401 -0.58783074 0.56895939 0.56044337 -2309.8866 0 1017898 -2309.8866 -2309.8866 -0.056812795 -0.20198555 0.53824259 -0.50669543 -2309.8866 0 Loop time of 1.0011 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 = -2309.78087554 -2309.88663093 -2309.88663093 Force two-norm initial, final = 18.6438 0.000900046 Force max component initial, final = 17.9587 0.000583043 Final line search alpha, max atom move = 1 0.000583043 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7049 | 0.7049 | 0.7049 | 0.0 | 70.41 Neigh | 0.17765 | 0.17765 | 0.17765 | 0.0 | 17.75 Comm | 0.039889 | 0.039889 | 0.039889 | 0.0 | 3.98 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.05 Other | | 0.07801 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59487 ave 59487 max 59487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59487 Ave neighs/atom = 512.819 Neighbor list builds = 196 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017898 -2311.1087 -2311.1087 -6039.4669 697.84191 14.43876 -18830.681 -2311.1087 0 1017900 -2311.1165 -2311.1165 -2929.6226 -4359.7305 -4300.5378 -128.59957 -2311.1165 0 1018000 -2311.2467 -2311.2467 -221.00643 -174.38989 -941.67148 453.04209 -2311.2467 0 1018100 -2311.2483 -2311.2483 2.3709894 -7.2083519 -3.9617288 18.283049 -2311.2483 0 1018200 -2311.2484 -2311.2484 -6.3822616 -9.1696176 -3.7793436 -6.1978237 -2311.2484 0 1018300 -2311.2484 -2311.2484 2.9993245 1.8261633 0.39390134 6.777909 -2311.2484 0 1018400 -2311.2484 -2311.2484 -0.5743577 -1.4463573 -1.0365092 0.75979336 -2311.2484 0 1018500 -2311.2484 -2311.2484 0.028772805 -0.061795092 -0.14965183 0.29776533 -2311.2484 0 1018600 -2311.2484 -2311.2484 0.020098447 0.020233684 0.042790486 -0.0027288295 -2311.2484 0 1018700 -2311.2484 -2311.2484 8.644322e-05 -6.2861574e-05 4.8023664e-05 0.00027416757 -2311.2484 0 1018800 -2311.2484 -2311.2484 -4.2348663e-06 -2.5791079e-06 -5.2944116e-06 -4.8310793e-06 -2311.2484 0 1018900 -2311.2484 -2311.2484 2.7467471e-08 -1.9506681e-07 -2.7875263e-08 3.0534449e-07 -2311.2484 0 1018944 -2311.2484 -2311.2484 -4.7106168e-08 -1.3236661e-07 -1.0200162e-07 9.3049722e-08 -2311.2484 0 Loop time of 1.62593 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.10871074 -2311.24840676 -2311.24840676 Force two-norm initial, final = 21.1777 2.20197e-10 Force max component initial, final = 20.397 1.43292e-10 Final line search alpha, max atom move = 1 1.43292e-10 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1732 | 1.1732 | 1.1732 | 0.0 | 72.16 Neigh | 0.25873 | 0.25873 | 0.25873 | 0.0 | 15.91 Comm | 0.063904 | 0.063904 | 0.063904 | 0.0 | 3.93 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.05 Other | | 0.129 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 288 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018944 -2312.6393 -2312.6393 -6892.8823 261.77585 56.61458 -20997.037 -2312.6393 0 1019000 -2312.8086 -2312.8086 -792.32819 -58.180403 -1443.6906 -875.11355 -2312.8086 0 1019100 -2312.8155 -2312.8155 80.770642 161.98604 20.384627 59.941259 -2312.8155 0 1019200 -2312.8157 -2312.8157 -4.2827064 -12.102709 -11.282917 10.537506 -2312.8157 0 1019300 -2312.8157 -2312.8157 -8.592112 -8.1929548 -0.0063644726 -17.577017 -2312.8157 0 1019400 -2312.8157 -2312.8157 -1.0366466 -1.036817 -0.90603866 -1.1670841 -2312.8157 0 1019500 -2312.8157 -2312.8157 -0.39735406 -1.8225464 2.685427 -2.0549429 -2312.8157 0 1019502 -2312.8157 -2312.8157 -0.3284994 -0.68523586 -0.17639714 -0.1238652 -2312.8157 0 Loop time of 0.993665 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.63928261 -2312.815684 -2312.815684 Force two-norm initial, final = 23.6007 0.000932785 Force max component initial, final = 22.7317 0.00074135 Final line search alpha, max atom move = 1 0.00074135 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62437 | 0.62437 | 0.62437 | 0.0 | 62.84 Neigh | 0.25691 | 0.25691 | 0.25691 | 0.0 | 25.85 Comm | 0.042519 | 0.042519 | 0.042519 | 0.0 | 4.28 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.04 Other | | 0.0693 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 286 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019502 -2314.3589 -2314.3589 -7469.2687 -177.05449 269.3263 -22500.078 -2314.3589 0 1019600 -2314.5661 -2314.5661 294.5215 47.279626 723.61396 112.67092 -2314.5661 0 1019700 -2314.5678 -2314.5678 7.795131 38.568319 29.279277 -44.462202 -2314.5678 0 1019800 -2314.568 -2314.568 -24.762538 -79.940258 8.7729529 -3.1203087 -2314.568 0 1019900 -2314.568 -2314.568 -7.2606106 -16.762322 -11.935738 6.9162279 -2314.568 0 1020000 -2314.568 -2314.568 -1.8959833 -3.6434082 -5.5799154 3.5353738 -2314.568 0 1020100 -2314.568 -2314.568 0.9896168 1.2839927 0.50508959 1.1797682 -2314.568 0 1020200 -2314.568 -2314.568 -0.40168778 -0.57734023 -0.40554628 -0.22217682 -2314.568 0 1020300 -2314.568 -2314.568 0.0091562147 -0.0077382853 0.0077650199 0.02744191 -2314.568 0 1020400 -2314.568 -2314.568 0.00016009845 0.00018882752 0.00013925149 0.00015221634 -2314.568 0 1020500 -2314.568 -2314.568 5.3507413e-06 -4.1097096e-06 1.6689227e-05 3.472706e-06 -2314.568 0 1020600 -2314.568 -2314.568 1.4264102e-06 1.5776128e-06 -4.6300169e-08 2.7479181e-06 -2314.568 0 1020656 -2314.568 -2314.568 -4.5748803e-07 1.1017585e-06 -2.1339545e-06 -3.4026805e-07 -2314.568 0 Loop time of 1.81046 on 1 procs for 1154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.35893766 -2314.56802347 -2314.56802347 Force two-norm initial, final = 25.3134 2.66501e-09 Force max component initial, final = 24.3448 2.30764e-09 Final line search alpha, max atom move = 1 2.30764e-09 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2955 | 1.2955 | 1.2955 | 0.0 | 71.56 Neigh | 0.30073 | 0.30073 | 0.30073 | 0.0 | 16.61 Comm | 0.072024 | 0.072024 | 0.072024 | 0.0 | 3.98 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.06 Other | | 0.1409 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 332 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020656 -2316.2232 -2316.2232 -7936.0261 -952.15377 548.88602 -23404.81 -2316.2232 0 1020700 -2316.4423 -2316.4423 311.15927 379.95743 286.41726 267.10311 -2316.4423 0 1020800 -2316.4554 -2316.4554 57.751421 84.89983 92.817523 -4.4630912 -2316.4554 0 1020900 -2316.4556 -2316.4556 31.951012 0.74100335 64.802479 30.309554 -2316.4556 0 1021000 -2316.4557 -2316.4557 -20.332786 -26.879365 -37.277044 3.1580513 -2316.4557 0 1021100 -2316.4557 -2316.4557 3.4174583 8.5897745 -0.28229873 1.9448992 -2316.4557 0 1021200 -2316.4557 -2316.4557 0.50817382 0.30968286 0.46368424 0.75115435 -2316.4557 0 1021300 -2316.4557 -2316.4557 1.0020922 4.3608183 1.431031 -2.7855728 -2316.4557 0 1021329 -2316.4557 -2316.4557 -0.029221598 0.058609904 -0.017511643 -0.12876306 -2316.4557 0 Loop time of 1.15748 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 = -2316.22324167 -2316.45570149 -2316.45570149 Force two-norm initial, final = 26.3714 0.000177281 Force max component initial, final = 25.3082 0.000139244 Final line search alpha, max atom move = 1 0.000139244 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75651 | 0.75651 | 0.75651 | 0.0 | 65.36 Neigh | 0.27024 | 0.27024 | 0.27024 | 0.0 | 23.35 Comm | 0.0477 | 0.0477 | 0.0477 | 0.0 | 4.12 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.05 Other | | 0.08231 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 300 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021329 -2318.1468 -2318.1468 -7963.5189 -1862.5857 1083.586 -23111.557 -2318.1468 0 1021400 -2318.3724 -2318.3724 -231.38011 -166.04446 1.8069183 -529.9028 -2318.3724 0 1021500 -2318.3769 -2318.3769 -230.11783 -108.4956 -211.05438 -370.80351 -2318.3769 0 1021600 -2318.377 -2318.377 1.3379494 -5.9585175 -1.9331282 11.905494 -2318.377 0 1021700 -2318.377 -2318.377 1.1022084 11.801118 -13.090997 4.5965046 -2318.377 0 1021800 -2318.377 -2318.377 -0.04795541 -0.11375008 0.18270351 -0.21281966 -2318.377 0 1021900 -2318.377 -2318.377 -0.00029852681 0.016915304 -0.017029508 -0.0007813764 -2318.377 0 1021930 -2318.377 -2318.377 -0.019965795 -0.041823529 -0.01823504 0.00016118344 -2318.377 0 Loop time of 1.04564 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 = -2318.14675764 -2318.37699272 -2318.37699272 Force two-norm initial, final = 26.1396 5.87573e-05 Force max component initial, final = 24.9752 4.5164e-05 Final line search alpha, max atom move = 1 4.5164e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67544 | 0.67544 | 0.67544 | 0.0 | 64.60 Neigh | 0.25235 | 0.25235 | 0.25235 | 0.0 | 24.13 Comm | 0.043359 | 0.043359 | 0.043359 | 0.0 | 4.15 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.05 Other | | 0.07386 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 280 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021930 -2319.9701 -2319.9701 -7467.4068 -3047.8692 1798.6801 -21153.031 -2319.9701 0 1022000 -2320.1604 -2320.1604 -339.30233 52.849203 -569.10785 -501.64835 -2320.1604 0 1022100 -2320.1654 -2320.1654 -26.839886 20.955788 -90.242024 -11.233423 -2320.1654 0 1022200 -2320.1655 -2320.1655 -4.1916837 -0.38156492 -8.6954546 -3.4980316 -2320.1655 0 1022300 -2320.1655 -2320.1655 4.3627749 -5.7520821 13.811036 5.029371 -2320.1655 0 1022400 -2320.1655 -2320.1655 -2.819789 -7.129064 -3.9775754 2.6472722 -2320.1655 0 1022500 -2320.1655 -2320.1655 -0.61216202 -1.8878793 -0.54353733 0.59493052 -2320.1655 0 1022600 -2320.1655 -2320.1655 -0.03917791 0.084100579 -0.021922051 -0.17971226 -2320.1655 0 1022700 -2320.1655 -2320.1655 -0.042812672 -0.01045966 -0.070626345 -0.047352011 -2320.1655 0 1022800 -2320.1655 -2320.1655 -7.8064234e-05 -6.9455185e-05 -8.3878871e-05 -8.0858645e-05 -2320.1655 0 1022900 -2320.1655 -2320.1655 -1.7057876e-06 -3.1242998e-06 -1.9956871e-06 2.6240477e-09 -2320.1655 0 1023000 -2320.1655 -2320.1655 1.2055323e-07 2.4528894e-07 2.3098966e-07 -1.1461892e-07 -2320.1655 0 1023050 -2320.1655 -2320.1655 -1.5441595e-08 7.3418758e-08 -3.6157399e-08 -8.3586145e-08 -2320.1655 0 Loop time of 1.69967 on 1 procs for 1120 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.970149 -2320.16551589 -2320.16551589 Force two-norm initial, final = 24.1484 1.30451e-10 Force max component initial, final = 22.8451 9.02828e-11 Final line search alpha, max atom move = 1 9.02828e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2646 | 1.2646 | 1.2646 | 0.0 | 74.40 Neigh | 0.23308 | 0.23308 | 0.23308 | 0.0 | 13.71 Comm | 0.064172 | 0.064172 | 0.064172 | 0.0 | 3.78 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.06 Other | | 0.1367 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 256 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023050 -2321.4796 -2321.4796 -6075.4985 -4228.2422 2866.7259 -16864.979 -2321.4796 0 1023100 -2321.6005 -2321.6005 -808.23222 -957.85654 -290.31271 -1176.5274 -2321.6005 0 1023200 -2321.6039 -2321.6039 37.441407 -17.396732 -3.7181858 133.43914 -2321.6039 0 1023300 -2321.6039 -2321.6039 -3.0989825 4.1512307 -34.230179 20.782001 -2321.6039 0 1023400 -2321.604 -2321.604 4.1339263 3.4365824 3.6208476 5.3443489 -2321.604 0 1023500 -2321.604 -2321.604 1.0690676 1.4584986 1.3945796 0.35412461 -2321.604 0 1023600 -2321.604 -2321.604 0.031795063 0.054753197 0.20164943 -0.16101744 -2321.604 0 1023700 -2321.604 -2321.604 0.0028801072 0.0015525654 -0.0027653418 0.0098530979 -2321.604 0 1023800 -2321.604 -2321.604 -1.8028991e-06 -4.22943e-06 -7.8767548e-07 -3.9159176e-07 -2321.604 0 1023820 -2321.604 -2321.604 -1.4304964e-06 9.8840793e-06 -4.095134e-06 -1.0080435e-05 -2321.604 0 Loop time of 1.2281 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.4795806 -2321.60395776 -2321.60395776 Force two-norm initial, final = 19.814 1.68226e-08 Force max component initial, final = 18.2042 1.08821e-08 Final line search alpha, max atom move = 1 1.08821e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86748 | 0.86748 | 0.86748 | 0.0 | 70.64 Neigh | 0.21766 | 0.21766 | 0.21766 | 0.0 | 17.72 Comm | 0.048487 | 0.048487 | 0.048487 | 0.0 | 3.95 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.05 Other | | 0.09369 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 242 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023820 -2322.4439 -2322.4439 -4128.3744 -5537.7599 3961.3975 -10808.761 -2322.4439 0 1023900 -2322.4917 -2322.4917 -255.42468 -121.70494 -469.98383 -174.58528 -2322.4917 0 1024000 -2322.4926 -2322.4926 -3.4157773 13.311368 -32.810279 9.2515786 -2322.4926 0 1024100 -2322.4926 -2322.4926 4.3420563 -13.16833 8.9017049 17.292794 -2322.4926 0 1024200 -2322.4926 -2322.4926 0.83026456 -0.056408582 1.5875051 0.95969719 -2322.4926 0 1024300 -2322.4926 -2322.4926 -0.21460531 -0.6127104 0.28997559 -0.32108111 -2322.4926 0 1024400 -2322.4926 -2322.4926 -0.088225773 -0.070367805 0.045943572 -0.24025309 -2322.4926 0 1024454 -2322.4926 -2322.4926 -0.00016443048 0.0017826603 -0.0013905988 -0.00088535294 -2322.4926 0 Loop time of 1.07559 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.44388045 -2322.49261611 -2322.49261611 Force two-norm initial, final = 14.2226 4.13158e-06 Force max component initial, final = 11.6623 1.92323e-06 Final line search alpha, max atom move = 1 1.92323e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71587 | 0.71587 | 0.71587 | 0.0 | 66.56 Neigh | 0.23649 | 0.23649 | 0.23649 | 0.0 | 21.99 Comm | 0.044098 | 0.044098 | 0.044098 | 0.0 | 4.10 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.05 Other | | 0.0785 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 262 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024454 -2322.742 -2322.742 -1167.6057 -5685.7694 5196.9517 -3013.9993 -2322.742 0 1024500 -2322.747 -2322.747 124.0798 226.93586 36.697134 108.60641 -2322.747 0 1024600 -2322.7472 -2322.7472 -39.823995 -15.942129 -11.512985 -92.016871 -2322.7472 0 1024700 -2322.7472 -2322.7472 10.362281 -2.9013268 11.851203 22.136967 -2322.7472 0 1024800 -2322.7472 -2322.7472 0.50768922 5.8506381 -4.028688 -0.29888241 -2322.7472 0 1024900 -2322.7472 -2322.7472 -3.1942531 2.0744518 -2.8866432 -8.7705677 -2322.7472 0 1025000 -2322.7472 -2322.7472 -0.15062094 0.051450314 -0.19075937 -0.31255377 -2322.7472 0 1025100 -2322.7472 -2322.7472 0.53896456 -0.74127677 0.98730201 1.3708684 -2322.7472 0 1025200 -2322.7472 -2322.7472 -0.23410016 -0.38720458 -0.14285164 -0.17224426 -2322.7472 0 1025300 -2322.7472 -2322.7472 -0.00063940078 -0.0076560525 0.011597555 -0.0058597046 -2322.7472 0 1025400 -2322.7472 -2322.7472 -0.00082250478 0.0071492765 -0.007180653 -0.0024361378 -2322.7472 0 1025500 -2322.7472 -2322.7472 -0.00024518409 -0.00029421736 0.00023762451 -0.00067895941 -2322.7472 0 1025589 -2322.7472 -2322.7472 6.7062324e-08 1.4042067e-07 1.7937134e-08 4.2829166e-08 -2322.7472 0 Loop time of 1.66605 on 1 procs for 1135 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.74202602 -2322.74717756 -2322.74717756 Force two-norm initial, final = 8.97977 8.63045e-10 Force max component initial, final = 6.13319 2.00851e-10 Final line search alpha, max atom move = 1 2.00851e-10 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2755 | 1.2755 | 1.2755 | 0.0 | 76.56 Neigh | 0.18739 | 0.18739 | 0.18739 | 0.0 | 11.25 Comm | 0.062734 | 0.062734 | 0.062734 | 0.0 | 3.77 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.06 Other | | 0.1392 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 208 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025589 -2322.4424 -2322.4424 1369.303 -5561.8979 5890.7453 3779.0615 -2322.4424 0 1025600 -2322.4482 -2322.4482 -1063.2597 -3185.3172 203.8455 -208.30739 -2322.4482 0 1025700 -2322.4495 -2322.4495 -10.981549 -20.665585 -9.2001817 -3.0788793 -2322.4495 0 1025800 -2322.4496 -2322.4496 -0.35332141 -0.74425635 -1.9963944 1.6806865 -2322.4496 0 1025900 -2322.4496 -2322.4496 -0.34826335 -1.9807451 -0.37195705 1.3079121 -2322.4496 0 1026000 -2322.4496 -2322.4496 0.022202385 -0.094851348 -0.11260947 0.27406798 -2322.4496 0 1026063 -2322.4496 -2322.4496 -3.6004591e-05 0.00025265261 -4.8198078e-05 -0.0003124683 -2322.4496 0 Loop time of 0.755724 on 1 procs for 474 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.4424452 -2322.4495971 -2322.4495971 Force two-norm initial, final = 9.7259 9.64497e-07 Force max component initial, final = 6.35386 3.37024e-07 Final line search alpha, max atom move = 1 3.37024e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53235 | 0.53235 | 0.53235 | 0.0 | 70.44 Neigh | 0.13433 | 0.13433 | 0.13433 | 0.0 | 17.78 Comm | 0.030161 | 0.030161 | 0.030161 | 0.0 | 3.99 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.05 Other | | 0.0584 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026063 -2321.7644 -2321.7644 3260.1629 -4915.2314 6141.2163 8554.5036 -2321.7644 0 1026100 -2321.7912 -2321.7912 101.87728 123.99747 126.63078 55.003596 -2321.7912 0 1026200 -2321.7931 -2321.7931 -3.6835438 -46.726507 102.90191 -67.226033 -2321.7931 0 1026300 -2321.7931 -2321.7931 -10.178011 -35.617461 -3.5199455 8.6033718 -2321.7931 0 1026400 -2321.7931 -2321.7931 -0.78896486 1.9663595 -3.6364696 -0.69678455 -2321.7931 0 1026500 -2321.7931 -2321.7931 0.33623919 0.51028676 0.35442672 0.14400409 -2321.7931 0 1026580 -2321.7931 -2321.7931 0.046242163 -0.0025423426 0.16285588 -0.021587051 -2321.7931 0 Loop time of 0.805457 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.76438222 -2321.79310685 -2321.79310685 Force two-norm initial, final = 12.8534 0.000245176 Force max component initial, final = 9.22775 0.000175673 Final line search alpha, max atom move = 1 0.000175673 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58091 | 0.58091 | 0.58091 | 0.0 | 72.12 Neigh | 0.12933 | 0.12933 | 0.12933 | 0.0 | 16.06 Comm | 0.031246 | 0.031246 | 0.031246 | 0.0 | 3.88 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.05 Other | | 0.06343 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026580 -2320.9385 -2320.9385 4005.4744 -4161.5966 5505.7469 10672.273 -2320.9385 0 1026600 -2320.9754 -2320.9754 -310.45469 -464.20904 -405.72236 -61.432663 -2320.9754 0 1026700 -2320.9813 -2320.9813 98.542288 126.01815 117.64977 51.958946 -2320.9813 0 1026800 -2320.9815 -2320.9815 -11.079845 -16.566958 -3.8866181 -12.785958 -2320.9815 0 1026900 -2320.9815 -2320.9815 -2.4282218 -12.747275 4.74072 0.72188933 -2320.9815 0 1027000 -2320.9815 -2320.9815 -0.082014213 0.088766989 -0.070003064 -0.26480656 -2320.9815 0 1027100 -2320.9815 -2320.9815 -0.0017048857 0.0020340631 0.0027030213 -0.0098517415 -2320.9815 0 1027200 -2320.9815 -2320.9815 -0.0017591174 -0.0037589063 -0.0024153283 0.00089688245 -2320.9815 0 1027300 -2320.9815 -2320.9815 -0.0066997317 -0.0062435801 -0.0083595611 -0.0054960539 -2320.9815 0 1027338 -2320.9815 -2320.9815 -5.394027e-05 -4.6489122e-05 -5.9391378e-05 -5.594031e-05 -2320.9815 0 Loop time of 1.17113 on 1 procs for 758 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.93846802 -2320.98153374 -2320.98153374 Force two-norm initial, final = 14.1625 4.09267e-07 Force max component initial, final = 11.5144 9.73153e-08 Final line search alpha, max atom move = 1 9.73153e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85678 | 0.85678 | 0.85678 | 0.0 | 73.16 Neigh | 0.17619 | 0.17619 | 0.17619 | 0.0 | 15.04 Comm | 0.045261 | 0.045261 | 0.045261 | 0.0 | 3.86 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.06 Other | | 0.09209 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 195 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027338 -2320.1251 -2320.1251 4054.4127 -3433.1412 4706.4518 10889.928 -2320.1251 0 1027400 -2320.1673 -2320.1673 -24.574842 -45.30245 32.360882 -60.782957 -2320.1673 0 1027500 -2320.1681 -2320.1681 61.31666 -18.613769 161.19573 41.368019 -2320.1681 0 1027600 -2320.1681 -2320.1681 -0.47869169 -6.9002566 10.85012 -5.3859387 -2320.1681 0 1027700 -2320.1681 -2320.1681 -1.2684825 -1.210752 -2.022952 -0.57174354 -2320.1681 0 1027800 -2320.1681 -2320.1681 -2.08175 -8.423574 -2.5195584 4.6978825 -2320.1681 0 1027900 -2320.1681 -2320.1681 0.0072553843 0.082143387 -0.024411987 -0.035965247 -2320.1681 0 1027982 -2320.1681 -2320.1681 0.00087335061 0.00063445823 0.0005537899 0.0014318037 -2320.1681 0 Loop time of 1.02036 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 = -2320.12508956 -2320.16812629 -2320.16812629 Force two-norm initial, final = 13.7952 3.38087e-06 Force max component initial, final = 11.752 1.54506e-06 Final line search alpha, max atom move = 1 1.54506e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72102 | 0.72102 | 0.72102 | 0.0 | 70.66 Neigh | 0.17995 | 0.17995 | 0.17995 | 0.0 | 17.64 Comm | 0.040253 | 0.040253 | 0.040253 | 0.0 | 3.94 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.05 Other | | 0.07851 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 200 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027982 -2319.4188 -2319.4188 3607.8825 -2593.4622 3843.4288 9573.681 -2319.4188 0 1028000 -2319.4479 -2319.4479 -116.44152 286.51844 134.25252 -770.09551 -2319.4479 0 1028100 -2319.4519 -2319.4519 160.3487 224.19857 242.21981 14.62771 -2319.4519 0 1028200 -2319.4522 -2319.4522 2.62144 -0.39345103 -1.1229895 9.3807607 -2319.4522 0 1028300 -2319.4522 -2319.4522 -10.474395 -16.851998 -9.652538 -4.9186495 -2319.4522 0 1028400 -2319.4522 -2319.4522 -1.0286378 -0.081289702 -0.76404431 -2.2405794 -2319.4522 0 1028500 -2319.4522 -2319.4522 -0.0030583412 -0.27940447 0.12001681 0.15021264 -2319.4522 0 1028600 -2319.4522 -2319.4522 0.0049123387 -0.16141817 0.12914724 0.047007947 -2319.4522 0 1028700 -2319.4522 -2319.4522 0.026677422 0.063589323 -0.026954535 0.043397477 -2319.4522 0 1028739 -2319.4522 -2319.4522 -6.1836989e-05 -0.0060924093 0.0074410431 -0.0015341448 -2319.4522 0 Loop time of 1.14014 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 = -2319.41878901 -2319.45219458 -2319.45219458 Force two-norm initial, final = 11.9008 1.15087e-05 Force max component initial, final = 10.334 8.03327e-06 Final line search alpha, max atom move = 1 8.03327e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84666 | 0.84666 | 0.84666 | 0.0 | 74.26 Neigh | 0.15734 | 0.15734 | 0.15734 | 0.0 | 13.80 Comm | 0.043469 | 0.043469 | 0.043469 | 0.0 | 3.81 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.06 Other | | 0.09186 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 174 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028739 -2318.8696 -2318.8696 2759.3512 -1914.8686 2756.2505 7436.6717 -2318.8696 0 1028800 -2318.8894 -2318.8894 -231.45954 -476.29313 -334.0603 115.97481 -2318.8894 0 1028900 -2318.89 -2318.89 -4.2593687 3.1843088 -2.8034271 -13.158988 -2318.89 0 1029000 -2318.89 -2318.89 2.2075393 4.6824296 -2.6062211 4.5464094 -2318.89 0 1029100 -2318.89 -2318.89 0.30042166 1.3067725 -1.2683119 0.86280439 -2318.89 0 1029200 -2318.89 -2318.89 -5.2874891 -3.4413054 -7.8408108 -4.5803512 -2318.89 0 1029300 -2318.89 -2318.89 0.60611176 0.27908602 0.71251015 0.82673912 -2318.89 0 1029309 -2318.89 -2318.89 0.048975584 0.033187443 -0.17090032 0.28463963 -2318.89 0 Loop time of 0.898409 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 = -2318.86961385 -2318.89004539 -2318.89004539 Force two-norm initial, final = 9.13948 0.000553341 Force max component initial, final = 8.029 0.000307303 Final line search alpha, max atom move = 1 0.000307303 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64014 | 0.64014 | 0.64014 | 0.0 | 71.25 Neigh | 0.1526 | 0.1526 | 0.1526 | 0.0 | 16.99 Comm | 0.035193 | 0.035193 | 0.035193 | 0.0 | 3.92 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.05 Other | | 0.06988 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 170 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029309 -2318.5046 -2318.5046 1910.9446 -1144.7242 1849.8109 5027.7472 -2318.5046 0 1029400 -2318.5138 -2318.5138 17.440194 104.07117 -66.362525 14.611936 -2318.5138 0 1029500 -2318.5139 -2318.5139 6.6449016 5.4896054 7.5129585 6.9321408 -2318.5139 0 1029600 -2318.5139 -2318.5139 -3.3478445 0.47805308 -10.715544 0.19395717 -2318.5139 0 1029700 -2318.5139 -2318.5139 0.096726727 0.41658292 0.15944299 -0.28584573 -2318.5139 0 1029800 -2318.5139 -2318.5139 0.019029005 -0.010196864 0.064249487 0.003034392 -2318.5139 0 1029900 -2318.5139 -2318.5139 0.0035218612 0.0036255774 0.003760897 0.0031791091 -2318.5139 0 1030000 -2318.5139 -2318.5139 0.007473217 0.037287985 -0.0084461684 -0.006422166 -2318.5139 0 1030009 -2318.5139 -2318.5139 -0.007440298 -0.016781431 0.0082590241 -0.013798487 -2318.5139 0 Loop time of 1.02777 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.50458936 -2318.51388826 -2318.51388826 Force two-norm initial, final = 6.13464 2.65254e-05 Force max component initial, final = 5.42912 1.81239e-05 Final line search alpha, max atom move = 1 1.81239e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78126 | 0.78126 | 0.78126 | 0.0 | 76.02 Neigh | 0.12097 | 0.12097 | 0.12097 | 0.0 | 11.77 Comm | 0.039031 | 0.039031 | 0.039031 | 0.0 | 3.80 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.06 Other | | 0.08574 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 514.793 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030009 -2318.3378 -2318.3378 872.38953 -602.81654 858.32043 2361.6647 -2318.3378 0 1030100 -2318.3398 -2318.3398 11.487447 6.7013053 13.16315 14.597887 -2318.3398 0 1030200 -2318.3398 -2318.3398 1.5732998 1.8949499 1.5692889 1.2556607 -2318.3398 0 1030300 -2318.3398 -2318.3398 -2.0567355 -1.6135213 -3.2831673 -1.2735181 -2318.3398 0 1030400 -2318.3398 -2318.3398 0.0032729841 -0.033501787 -0.037996829 0.081317568 -2318.3398 0 1030500 -2318.3398 -2318.3398 -0.0017095728 0.00017014521 -0.0022694569 -0.0030294068 -2318.3398 0 1030600 -2318.3398 -2318.3398 -0.0001227235 -3.6557962e-05 -0.00017631543 -0.00015529709 -2318.3398 0 1030700 -2318.3398 -2318.3398 -3.7021523e-05 -3.2370898e-05 -3.6337634e-05 -4.2356038e-05 -2318.3398 0 1030800 -2318.3398 -2318.3398 -3.1476175e-07 3.3901955e-07 -8.0748729e-07 -4.758175e-07 -2318.3398 0 1030805 -2318.3398 -2318.3398 1.4918675e-06 5.6606691e-07 2.212015e-06 1.6975208e-06 -2318.3398 0 Loop time of 1.1057 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 = -2318.33775435 -2318.3398046 -2318.3398046 Force two-norm initial, final = 2.8913 3.07749e-09 Force max component initial, final = 2.55051 2.389e-09 Final line search alpha, max atom move = 1 2.389e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88793 | 0.88793 | 0.88793 | 0.0 | 80.30 Neigh | 0.079333 | 0.079333 | 0.079333 | 0.0 | 7.17 Comm | 0.040452 | 0.040452 | 0.040452 | 0.0 | 3.66 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.06 Other | | 0.09719 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 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 : 1030805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030805 -2318.3712 -2318.3712 -172.14891 23.607084 -144.01359 -396.04022 -2318.3712 0 1030900 -2318.3712 -2318.3712 -19.11486 8.4879263 -34.968979 -30.863527 -2318.3712 0 1031000 -2318.3712 -2318.3712 -0.29745212 0.060452998 -0.88342164 -0.069387723 -2318.3712 0 1031100 -2318.3712 -2318.3712 -0.26418627 -0.16424301 -0.45564803 -0.17266777 -2318.3712 0 1031200 -2318.3712 -2318.3712 -0.036489888 -0.16093992 -0.16645989 0.21793015 -2318.3712 0 1031300 -2318.3712 -2318.3712 0.00021407093 0.0026230238 0.0016833555 -0.0036641666 -2318.3712 0 1031400 -2318.3712 -2318.3712 -2.3426311e-06 -1.2138136e-05 -7.4675287e-06 1.2577772e-05 -2318.3712 0 1031493 -2318.3712 -2318.3712 -3.5768923e-07 -1.2720299e-06 1.6131622e-06 -1.4142e-06 -2318.3712 0 Loop time of 0.921248 on 1 procs for 688 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.37116476 -2318.3712182 -2318.3712182 Force two-norm initial, final = 0.470788 3.91461e-09 Force max component initial, final = 0.427732 1.74223e-09 Final line search alpha, max atom move = 1 1.74223e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75426 | 0.75426 | 0.75426 | 0.0 | 81.87 Neigh | 0.049116 | 0.049116 | 0.049116 | 0.0 | 5.33 Comm | 0.033379 | 0.033379 | 0.033379 | 0.0 | 3.62 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.06 Other | | 0.0838 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 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 : 1031493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031493 -2318.6046 -2318.6046 -1155.195 648.9931 -1056.2532 -3058.3249 -2318.6046 0 1031500 -2318.607 -2318.607 -81.276057 -214.74357 -218.83872 189.75413 -2318.607 0 1031600 -2318.6081 -2318.6081 1.1005681 3.8763058 -0.30456539 -0.27003614 -2318.6081 0 1031700 -2318.6081 -2318.6081 -6.7863899 -16.288617 -4.9744264 0.9038741 -2318.6081 0 1031800 -2318.6081 -2318.6081 -1.13407 -2.8940133 -2.9057119 2.3975153 -2318.6081 0 1031900 -2318.6081 -2318.6081 -0.3108574 2.0677041 -0.68686957 -2.3134068 -2318.6081 0 1032000 -2318.6081 -2318.6081 -0.16575793 -0.29018382 0.089165456 -0.29625541 -2318.6081 0 1032100 -2318.6081 -2318.6081 -0.074295445 -0.1012659 0.011107046 -0.13272748 -2318.6081 0 1032183 -2318.6081 -2318.6081 0.0051259381 0.012252714 0.0011489268 0.0019761736 -2318.6081 0 Loop time of 1.02025 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.60462735 -2318.60811001 -2318.60811001 Force two-norm initial, final = 3.69219 2.14762e-05 Force max component initial, final = 3.30302 1.32318e-05 Final line search alpha, max atom move = 1 1.32318e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75798 | 0.75798 | 0.75798 | 0.0 | 74.29 Neigh | 0.13789 | 0.13789 | 0.13789 | 0.0 | 13.52 Comm | 0.03934 | 0.03934 | 0.03934 | 0.0 | 3.86 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.06 Other | | 0.08431 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032183 -2319.0315 -2319.0315 -1935.0596 1505.9664 -1918.7133 -5392.432 -2319.0315 0 1032200 -2319.0414 -2319.0414 -30.140031 269.89336 -374.78198 14.468525 -2319.0414 0 1032300 -2319.0429 -2319.0429 22.22522 -17.717544 93.25827 -8.8650649 -2319.0429 0 1032400 -2319.0429 -2319.0429 -9.025742 6.405829 -11.313039 -22.170016 -2319.0429 0 1032500 -2319.043 -2319.043 -28.295773 -10.25665 -85.463894 10.833223 -2319.043 0 1032600 -2319.043 -2319.043 -0.28614089 -0.00061975556 -0.8315703 -0.0262326 -2319.043 0 1032641 -2319.043 -2319.043 0.51826936 0.64548081 -0.028703597 0.93803086 -2319.043 0 Loop time of 0.74535 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.03148313 -2319.04295124 -2319.04295124 Force two-norm initial, final = 6.62664 0.0012388 Force max component initial, final = 5.82344 0.00101303 Final line search alpha, max atom move = 1 0.00101303 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50447 | 0.50447 | 0.50447 | 0.0 | 67.68 Neigh | 0.15361 | 0.15361 | 0.15361 | 0.0 | 20.61 Comm | 0.03042 | 0.03042 | 0.03042 | 0.0 | 4.08 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.05 Other | | 0.05639 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 172 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 : 1032641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032641 -2319.6349 -2319.6349 -2844.2428 1900.7892 -2822.2479 -7611.2696 -2319.6349 0 1032700 -2319.6569 -2319.6569 180.57467 303.42466 65.135444 173.16389 -2319.6569 0 1032800 -2319.6579 -2319.6579 0.90589358 -8.7632092 -4.0313758 15.512266 -2319.6579 0 1032900 -2319.6579 -2319.6579 -3.9728162 6.5794451 -5.9778448 -12.520049 -2319.6579 0 1033000 -2319.6579 -2319.6579 -1.5416724 -0.76931834 -1.2932216 -2.5624774 -2319.6579 0 1033100 -2319.6579 -2319.6579 1.0649418 1.7717954 5.7032377 -4.2802078 -2319.6579 0 1033200 -2319.6579 -2319.6579 0.098652325 0.46300113 -0.9286031 0.76155895 -2319.6579 0 1033300 -2319.6579 -2319.6579 0.054124373 0.065091227 0.12723982 -0.02995793 -2319.6579 0 1033305 -2319.6579 -2319.6579 -0.14785432 -0.26023066 -0.16065045 -0.022681841 -2319.6579 0 Loop time of 1.08384 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 = -2319.63494724 -2319.65789945 -2319.65789945 Force two-norm initial, final = 9.33075 0.000357103 Force max component initial, final = 8.21858 0.000280924 Final line search alpha, max atom move = 1 0.000280924 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73066 | 0.73066 | 0.73066 | 0.0 | 67.41 Neigh | 0.22702 | 0.22702 | 0.22702 | 0.0 | 20.95 Comm | 0.04425 | 0.04425 | 0.04425 | 0.0 | 4.08 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.05 Other | | 0.08118 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 254 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033305 -2320.3803 -2320.3803 -3389.5198 2622.5274 -3644.9537 -9146.133 -2320.3803 0 1033400 -2320.4143 -2320.4143 -147.9907 5.8687582 -238.16019 -211.68067 -2320.4143 0 1033500 -2320.4145 -2320.4145 -46.100875 -47.644802 -53.195772 -37.46205 -2320.4145 0 1033600 -2320.4146 -2320.4146 -8.5868255 -6.6831383 -19.786972 0.70963376 -2320.4146 0 1033700 -2320.4146 -2320.4146 7.6568106 6.7261488 16.183546 0.060737018 -2320.4146 0 1033800 -2320.4146 -2320.4146 -0.056407317 -0.21182462 0.20881625 -0.16621358 -2320.4146 0 1033900 -2320.4146 -2320.4146 -0.007701417 -0.013557553 -0.0015094757 -0.0080372226 -2320.4146 0 1033913 -2320.4146 -2320.4146 0.0013951228 0.00116393 0.0020932497 0.00092818877 -2320.4146 0 Loop time of 0.98362 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.38028263 -2320.41455463 -2320.41455463 Force two-norm initial, final = 11.3991 2.79286e-06 Force max component initial, final = 9.87408 2.25949e-06 Final line search alpha, max atom move = 1 2.25949e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66881 | 0.66881 | 0.66881 | 0.0 | 67.99 Neigh | 0.19974 | 0.19974 | 0.19974 | 0.0 | 20.31 Comm | 0.040126 | 0.040126 | 0.040126 | 0.0 | 4.08 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.05 Other | | 0.07435 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 222 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033913 -2321.2043 -2321.2043 -3746.045 3294.3915 -4443.8928 -10088.634 -2321.2043 0 1034000 -2321.2452 -2321.2452 -132.6136 316.4614 -171.0676 -543.23462 -2321.2452 0 1034100 -2321.2459 -2321.2459 -6.4758724 -11.330982 -5.9444499 -2.1521849 -2321.2459 0 1034200 -2321.2459 -2321.2459 -10.851637 -1.4544556 -35.653954 4.5534983 -2321.2459 0 1034300 -2321.2459 -2321.2459 -6.047643 -12.108835 1.6195002 -7.6535941 -2321.2459 0 1034400 -2321.2459 -2321.2459 -0.45047484 -0.03085789 2.1764721 -3.4970387 -2321.2459 0 1034500 -2321.2459 -2321.2459 0.76564818 1.0522788 1.2019082 0.042757541 -2321.2459 0 1034600 -2321.2459 -2321.2459 0.30722914 -0.60742021 0.1087236 1.420384 -2321.2459 0 1034700 -2321.2459 -2321.2459 -0.030076758 -0.13602849 0.11811521 -0.072316995 -2321.2459 0 1034729 -2321.2459 -2321.2459 -0.12372309 -0.3094917 -0.089191056 0.027513475 -2321.2459 0 Loop time of 1.25089 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 = -2321.20433648 -2321.24589008 -2321.24589008 Force two-norm initial, final = 12.8419 0.00041174 Force max component initial, final = 10.8892 0.000333919 Final line search alpha, max atom move = 1 0.000333919 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89652 | 0.89652 | 0.89652 | 0.0 | 71.67 Neigh | 0.20509 | 0.20509 | 0.20509 | 0.0 | 16.40 Comm | 0.049429 | 0.049429 | 0.049429 | 0.0 | 3.95 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.06 Other | | 0.099 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 230 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034729 -2322.0015 -2322.0015 -3497.7514 4045.9002 -5131.9419 -9407.2123 -2322.0015 0 1034800 -2322.0379 -2322.0379 -289.65636 -232.51688 137.16688 -773.6191 -2322.0379 0 1034900 -2322.0392 -2322.0392 24.918152 53.091164 -3.6425152 25.305808 -2322.0392 0 1035000 -2322.0392 -2322.0392 -2.3532242 -3.059806 -2.905872 -1.0939946 -2322.0392 0 1035100 -2322.0392 -2322.0392 4.157227 -3.3310147 6.8665218 8.9361741 -2322.0392 0 1035196 -2322.0392 -2322.0392 -0.022834035 0.24999847 -0.13440593 -0.18409465 -2322.0392 0 Loop time of 0.799279 on 1 procs for 467 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.00146783 -2322.03922536 -2322.03922536 Force two-norm initial, final = 12.7476 0.00048605 Force max component initial, final = 10.1512 0.000269657 Final line search alpha, max atom move = 1 0.000269657 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51352 | 0.51352 | 0.51352 | 0.0 | 64.25 Neigh | 0.19335 | 0.19335 | 0.19335 | 0.0 | 24.19 Comm | 0.034134 | 0.034134 | 0.034134 | 0.0 | 4.27 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.05 Other | | 0.05778 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 216 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035196 -2322.6015 -2322.6015 -2578.642 4811.3521 -5581.1719 -6966.1062 -2322.6015 0 1035200 -2322.6113 -2322.6113 1460.7782 8701.0754 -575.77417 -3742.9666 -2322.6113 0 1035300 -2322.6229 -2322.6229 -217.11491 -123.04737 -280.63448 -247.66287 -2322.6229 0 1035400 -2322.623 -2322.623 -2.3550811 -1.4462003 1.1038863 -6.7229294 -2322.623 0 1035500 -2322.623 -2322.623 -1.1834506 -1.4856292 0.45965257 -2.5243751 -2322.623 0 1035600 -2322.623 -2322.623 0.51851901 0.9636335 1.0277365 -0.43581292 -2322.623 0 1035700 -2322.623 -2322.623 -0.0048925401 -0.011452799 -0.0010578781 -0.0021669429 -2322.623 0 1035800 -2322.623 -2322.623 -0.0014962003 -0.0019384463 -0.00083852363 -0.0017116309 -2322.623 0 1035900 -2322.623 -2322.623 -7.2714012e-09 -3.6436324e-07 4.0718798e-07 -6.4638945e-08 -2322.623 0 1035917 -2322.623 -2322.623 -4.8086688e-08 -9.7182688e-08 -5.5767533e-08 8.6901567e-09 -2322.623 0 Loop time of 1.11564 on 1 procs for 721 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.60149677 -2322.62299526 -2322.62299526 Force two-norm initial, final = 11.1845 1.98175e-10 Force max component initial, final = 7.51541 1.04803e-10 Final line search alpha, max atom move = 1 1.04803e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79552 | 0.79552 | 0.79552 | 0.0 | 71.31 Neigh | 0.18522 | 0.18522 | 0.18522 | 0.0 | 16.60 Comm | 0.044836 | 0.044836 | 0.044836 | 0.0 | 4.02 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.05 Other | | 0.08931 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 204 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 : 1035917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035917 -2322.7869 -2322.7869 -727.94393 5518.5959 -5638.0415 -2064.3862 -2322.7869 0 1036000 -2322.7902 -2322.7902 19.283184 -51.509959 82.311303 27.048208 -2322.7902 0 1036100 -2322.7902 -2322.7902 -0.5596827 2.3243103 -5.3891119 1.3857535 -2322.7902 0 1036200 -2322.7902 -2322.7902 1.634154 0.33125423 1.7626153 2.8085925 -2322.7902 0 1036300 -2322.7902 -2322.7902 -1.8890601 -3.0511267 -1.4161751 -1.1998785 -2322.7902 0 1036400 -2322.7902 -2322.7902 -0.46534053 -0.36290909 -0.78538351 -0.24772897 -2322.7902 0 1036500 -2322.7902 -2322.7902 0.035748365 -0.11828121 0.28289364 -0.057367341 -2322.7902 0 1036600 -2322.7902 -2322.7902 -0.37572753 -0.4616389 -0.4100362 -0.25550749 -2322.7902 0 1036700 -2322.7902 -2322.7902 0.0081716592 -0.020066906 0.035313062 0.0092688215 -2322.7902 0 1036800 -2322.7902 -2322.7902 0.00013531487 0.00028025985 4.4074697e-05 8.1610063e-05 -2322.7902 0 1036854 -2322.7902 -2322.7902 4.948568e-07 8.7217759e-07 -3.5265993e-07 9.6505273e-07 -2322.7902 0 Loop time of 1.26986 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.78693264 -2322.79022272 -2322.79022272 Force two-norm initial, final = 8.82397 1.83931e-09 Force max component initial, final = 6.08167 1.04101e-09 Final line search alpha, max atom move = 1 1.04101e-09 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0172 | 1.0172 | 1.0172 | 0.0 | 80.10 Neigh | 0.090311 | 0.090311 | 0.090311 | 0.0 | 7.11 Comm | 0.046961 | 0.046961 | 0.046961 | 0.0 | 3.70 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.06 Other | | 0.1145 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036854 -2322.3554 -2322.3554 2003.2467 5909.7673 -5185.143 5285.1157 -2322.3554 0 1036900 -2322.367 -2322.367 97.801844 56.718911 88.195575 148.49104 -2322.367 0 1037000 -2322.3677 -2322.3677 8.0253508 0.55011362 22.60893 0.91700848 -2322.3677 0 1037100 -2322.3677 -2322.3677 0.81023316 -3.7452766 4.5114854 1.6644907 -2322.3677 0 1037200 -2322.3677 -2322.3677 0.010847912 0.055695007 0.071125439 -0.094276711 -2322.3677 0 1037300 -2322.3677 -2322.3677 0.17815867 -0.085277526 0.43352138 0.18623216 -2322.3677 0 1037357 -2322.3677 -2322.3677 -0.013247035 -0.013723383 -0.010623058 -0.015394663 -2322.3677 0 Loop time of 0.785975 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.35543785 -2322.36766066 -2322.36766066 Force two-norm initial, final = 10.3715 3.8377e-05 Force max component initial, final = 6.3745 1.66047e-05 Final line search alpha, max atom move = 1 1.66047e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54737 | 0.54737 | 0.54737 | 0.0 | 69.64 Neigh | 0.14509 | 0.14509 | 0.14509 | 0.0 | 18.46 Comm | 0.031824 | 0.031824 | 0.031824 | 0.0 | 4.05 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.06 Other | | 0.06114 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 164 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037357 -2321.2409 -2321.2409 5109.0397 5673.0755 -4292.9417 13946.985 -2321.2409 0 1037400 -2321.3091 -2321.3091 -116.86874 -187.79262 -178.61011 15.796506 -2321.3091 0 1037500 -2321.3131 -2321.3131 -104.85971 37.158869 -177.60239 -174.13562 -2321.3131 0 1037600 -2321.3132 -2321.3132 -2.531038 -10.957246 -5.473529 8.837661 -2321.3132 0 1037700 -2321.3132 -2321.3132 -29.228188 -23.046073 -7.2636206 -57.374872 -2321.3132 0 1037800 -2321.3132 -2321.3132 2.0345395 5.1338025 -0.6662174 1.6360333 -2321.3132 0 1037900 -2321.3132 -2321.3132 -0.068929988 -1.4744172 0.47578072 0.79184652 -2321.3132 0 1038000 -2321.3132 -2321.3132 0.35599581 0.75274585 0.29988314 0.015358433 -2321.3132 0 1038100 -2321.3132 -2321.3132 0.0057641105 0.0062110487 0.0024368326 0.0086444503 -2321.3132 0 1038141 -2321.3132 -2321.3132 -0.01790394 -0.028508211 -0.012692798 -0.01251081 -2321.3132 0 Loop time of 1.28902 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 = -2321.24087179 -2321.31318193 -2321.31318193 Force two-norm initial, final = 17.524 3.83084e-05 Force max component initial, final = 15.0455 3.07591e-05 Final line search alpha, max atom move = 1 3.07591e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89789 | 0.89789 | 0.89789 | 0.0 | 69.66 Neigh | 0.24317 | 0.24317 | 0.24317 | 0.0 | 18.86 Comm | 0.050536 | 0.050536 | 0.050536 | 0.0 | 3.92 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.05 Other | | 0.0966 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 274 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038141 -2319.5853 -2319.5853 7934.307 4878.848 -3116.6954 22040.768 -2319.5853 0 1038200 -2319.7435 -2319.7435 1937.574 1500.5883 2774.9508 1537.1827 -2319.7435 0 1038300 -2319.7513 -2319.7513 25.233372 0.48744465 -63.325367 138.53804 -2319.7513 0 1038400 -2319.7513 -2319.7513 -27.843363 -44.649111 -9.5709852 -29.309994 -2319.7513 0 1038500 -2319.7513 -2319.7513 -3.5868253 -3.6947994 -3.88881 -3.1768664 -2319.7513 0 1038600 -2319.7514 -2319.7514 1.1445565 -0.54928334 0.59784281 3.38511 -2319.7514 0 1038700 -2319.7514 -2319.7514 0.55367585 0.077787405 0.82574945 0.75749071 -2319.7514 0 1038800 -2319.7514 -2319.7514 0.23227452 0.078385353 0.46164694 0.15679127 -2319.7514 0 1038900 -2319.7514 -2319.7514 -0.71424891 -0.87437288 -1.2661148 -0.0022590842 -2319.7514 0 1039000 -2319.7514 -2319.7514 -0.13918226 -0.17272348 -0.23117565 -0.013647646 -2319.7514 0 1039100 -2319.7514 -2319.7514 0.051195656 0.040204527 -0.021427948 0.13481039 -2319.7514 0 1039135 -2319.7514 -2319.7514 0.070014525 -0.0041252822 0.076824323 0.13734454 -2319.7514 0 Loop time of 1.44988 on 1 procs for 994 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.58529031 -2319.7513501 -2319.7513501 Force two-norm initial, final = 25.6407 0.00018396 Force max component initial, final = 23.7835 0.000148187 Final line search alpha, max atom move = 1 0.000148187 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0817 | 1.0817 | 1.0817 | 0.0 | 74.61 Neigh | 0.19078 | 0.19078 | 0.19078 | 0.0 | 13.16 Comm | 0.056017 | 0.056017 | 0.056017 | 0.0 | 3.86 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.06 Other | | 0.1203 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 214 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039135 -2317.6553 -2317.6553 9684.8918 3546.538 -2032.8086 27540.946 -2317.6553 0 1039200 -2317.8939 -2317.8939 998.53682 1954.5322 1468.2666 -427.18835 -2317.8939 0 1039300 -2317.8996 -2317.8996 -11.620723 -46.587444 -52.736285 64.46156 -2317.8996 0 1039400 -2317.8997 -2317.8997 -5.6359781 20.075469 -13.56576 -23.417644 -2317.8997 0 1039500 -2317.8998 -2317.8998 -5.8394452 -4.7732791 1.0754811 -13.820538 -2317.8998 0 1039600 -2317.8998 -2317.8998 -2.4124904 -2.0007106 -0.57301919 -4.6637416 -2317.8998 0 1039700 -2317.8998 -2317.8998 -0.33995494 -0.56931776 -0.62347867 0.17293163 -2317.8998 0 1039800 -2317.8998 -2317.8998 -0.23052824 -0.83569327 -0.2222394 0.36634793 -2317.8998 0 1039900 -2317.8998 -2317.8998 2.7010847e-05 4.858432e-06 2.7774734e-05 4.8399375e-05 -2317.8998 0 1040000 -2317.8998 -2317.8998 -2.3946771e-07 -6.8021792e-08 -4.3211524e-07 -2.1826609e-07 -2317.8998 0 1040008 -2317.8998 -2317.8998 1.8947597e-07 6.9148075e-08 -5.3740579e-08 5.530204e-07 -2317.8998 0 Loop time of 1.36437 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 = -2317.65528065 -2317.89976326 -2317.89976326 Force two-norm initial, final = 31.3589 6.64646e-10 Force max component initial, final = 29.7319 5.96946e-10 Final line search alpha, max atom move = 1 5.96946e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94919 | 0.94919 | 0.94919 | 0.0 | 69.57 Neigh | 0.25228 | 0.25228 | 0.25228 | 0.0 | 18.49 Comm | 0.055369 | 0.055369 | 0.055369 | 0.0 | 4.06 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.06 Other | | 0.1066 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 285 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040008 -2315.6894 -2315.6894 10255.941 2200.2933 -1212.4431 29779.972 -2315.6894 0 1040100 -2315.966 -2315.966 459.20335 197.55702 606.76115 573.29188 -2315.966 0 1040200 -2315.9669 -2315.9669 -9.4181884 -13.322895 0.7571898 -15.68886 -2315.9669 0 1040300 -2315.967 -2315.967 -10.818539 -10.39753 1.2868168 -23.344904 -2315.967 0 1040400 -2315.967 -2315.967 0.10680586 -1.8469548 5.085439 -2.9180667 -2315.967 0 1040500 -2315.967 -2315.967 -0.66470313 2.1595071 -2.5994924 -1.5541241 -2315.967 0 1040600 -2315.967 -2315.967 0.22959606 0.14301944 0.6534878 -0.10771907 -2315.967 0 1040700 -2315.967 -2315.967 0.099587135 -0.089383476 0.37395877 0.014186113 -2315.967 0 1040779 -2315.967 -2315.967 0.00011770224 0.0002548008 9.9899642e-05 -1.5937317e-06 -2315.967 0 Loop time of 1.2265 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 = -2315.68935863 -2315.96701352 -2315.96701352 Force two-norm initial, final = 33.6696 1.08331e-06 Force max component initial, final = 32.167 2.75426e-07 Final line search alpha, max atom move = 1 2.75426e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83788 | 0.83788 | 0.83788 | 0.0 | 68.31 Neigh | 0.24318 | 0.24318 | 0.24318 | 0.0 | 19.83 Comm | 0.050273 | 0.050273 | 0.050273 | 0.0 | 4.10 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.06 Other | | 0.09432 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 274 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040779 -2313.8331 -2313.8331 9920.765 760.42132 -637.47044 29639.344 -2313.8331 0 1040800 -2314.0733 -2314.0733 -303.73477 -67.92181 -300.43482 -542.84768 -2314.0733 0 1040900 -2314.1023 -2314.1023 26.694326 74.540842 -35.621847 41.163982 -2314.1023 0 1041000 -2314.1024 -2314.1024 -34.105327 -33.456352 -15.496718 -53.362912 -2314.1024 0 1041100 -2314.1024 -2314.1024 -3.5691909 -7.977736 2.4177386 -5.1475753 -2314.1024 0 1041200 -2314.1025 -2314.1025 1.2822246 0.13955718 2.3434972 1.3636194 -2314.1025 0 1041300 -2314.1025 -2314.1025 3.6665973 7.3150437 -4.6547733 8.3395215 -2314.1025 0 1041359 -2314.1025 -2314.1025 -0.010357084 -0.016573321 0.50860773 -0.52310566 -2314.1025 0 Loop time of 0.940448 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.8330565 -2314.10245333 -2314.10245333 Force two-norm initial, final = 33.3971 0.000893776 Force max component initial, final = 32.0349 0.000565347 Final line search alpha, max atom move = 1 0.000565347 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63094 | 0.63094 | 0.63094 | 0.0 | 67.09 Neigh | 0.19748 | 0.19748 | 0.19748 | 0.0 | 21.00 Comm | 0.039366 | 0.039366 | 0.039366 | 0.0 | 4.19 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.05 Other | | 0.07202 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 223 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041359 -2312.1558 -2312.1558 9204.2781 1.8877796 -279.03276 27889.979 -2312.1558 0 1041400 -2312.3819 -2312.3819 -1792.6177 -4849.1187 -197.81203 -330.92248 -2312.3819 0 1041500 -2312.3915 -2312.3915 185.82022 590.73027 30.795611 -64.065215 -2312.3915 0 1041600 -2312.3917 -2312.3917 27.684699 14.487736 29.580062 38.986299 -2312.3917 0 1041700 -2312.3917 -2312.3917 4.6402081 8.7775232 3.1833226 1.9597786 -2312.3917 0 1041800 -2312.3917 -2312.3917 -9.1714923 -19.430286 -3.2979986 -4.7861924 -2312.3917 0 1041900 -2312.3917 -2312.3917 -0.50796079 -1.4939664 -0.28625791 0.25634198 -2312.3917 0 1042000 -2312.3917 -2312.3917 0.11118946 0.013348184 0.81234856 -0.49212837 -2312.3917 0 1042100 -2312.3917 -2312.3917 -0.018650246 -0.0076446894 0.0082618879 -0.056567937 -2312.3917 0 1042200 -2312.3917 -2312.3917 0.000355798 0.0002357345 0.0004609023 0.0003707572 -2312.3917 0 1042300 -2312.3917 -2312.3917 4.4321161e-06 0.00017688797 -0.00014881837 -1.4773253e-05 -2312.3917 0 1042394 -2312.3917 -2312.3917 7.6484225e-07 1.1334734e-06 -5.4325537e-07 1.7043087e-06 -2312.3917 0 Loop time of 1.56474 on 1 procs for 1035 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.15583199 -2312.39170033 -2312.39170033 Force two-norm initial, final = 31.3931 2.30009e-09 Force max component initial, final = 30.1631 1.84314e-09 Final line search alpha, max atom move = 1 1.84314e-09 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1212 | 1.1212 | 1.1212 | 0.0 | 71.65 Neigh | 0.25056 | 0.25056 | 0.25056 | 0.0 | 16.01 Comm | 0.063129 | 0.063129 | 0.063129 | 0.0 | 4.03 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.06 Other | | 0.1288 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 283 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042394 -2310.681 -2310.681 8249.856 -509.08382 -75.559768 25334.211 -2310.681 0 1042400 -2310.8097 -2310.8097 -837.45479 -273.72413 347.31254 -2585.9528 -2310.8097 0 1042500 -2310.8743 -2310.8743 -156.18798 73.249308 -228.32069 -313.49255 -2310.8743 0 1042600 -2310.8746 -2310.8746 3.8927828 -5.26917 8.3122261 8.6352923 -2310.8746 0 1042700 -2310.8747 -2310.8747 0.020561235 2.7784307 -7.7804758 5.0637288 -2310.8747 0 1042800 -2310.8747 -2310.8747 -4.8195137 -7.190689 -2.2576193 -5.0102327 -2310.8747 0 1042900 -2310.8747 -2310.8747 0.097900677 0.97155815 -5.0558578 4.3780017 -2310.8747 0 1043000 -2310.8747 -2310.8747 0.32099424 0.41198427 0.16725929 0.38373917 -2310.8747 0 1043100 -2310.8747 -2310.8747 7.0713142e-05 5.2239213e-05 9.2753551e-05 6.714666e-05 -2310.8747 0 1043128 -2310.8747 -2310.8747 6.2672968e-06 8.7485796e-06 4.1429128e-06 5.9103982e-06 -2310.8747 0 Loop time of 1.19867 on 1 procs for 734 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.6810007 -2310.87465268 -2310.87465268 Force two-norm initial, final = 28.4975 4.63933e-08 Force max component initial, final = 27.4155 9.47349e-09 Final line search alpha, max atom move = 1 9.47349e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80426 | 0.80426 | 0.80426 | 0.0 | 67.10 Neigh | 0.25302 | 0.25302 | 0.25302 | 0.0 | 21.11 Comm | 0.049721 | 0.049721 | 0.049721 | 0.0 | 4.15 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.05 Other | | 0.0909 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 283 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043128 -2311.0465 -2311.0465 -838.74936 -196.13428 302.19025 -2622.304 -2311.0465 0 1043200 -2311.0488 -2311.0488 7.5012637 0.86131495 25.17579 -3.5333135 -2311.0488 0 1043300 -2311.0489 -2311.0489 -0.65162969 -1.5000124 -0.29321332 -0.16166338 -2311.0489 0 1043400 -2311.0489 -2311.0489 2.3226317 1.5758271 0.94064295 4.451425 -2311.0489 0 1043500 -2311.0489 -2311.0489 1.1279487 -0.070199724 0.81280235 2.6412436 -2311.0489 0 1043600 -2311.0489 -2311.0489 -0.53346259 -0.37107411 0.095268808 -1.3245825 -2311.0489 0 1043700 -2311.0489 -2311.0489 0.0048166338 0.070698281 -0.071737293 0.015488913 -2311.0489 0 1043800 -2311.0489 -2311.0489 0.010355453 0.0014271985 0.0080243354 0.021614825 -2311.0489 0 1043882 -2311.0489 -2311.0489 3.5106603e-05 0.00012620049 -4.281704e-05 2.1936363e-05 -2311.0489 0 Loop time of 1.06108 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.04646176 -2311.04888736 -2311.04888736 Force two-norm initial, final = 2.97384 1.97506e-07 Force max component initial, final = 2.83936 1.36638e-07 Final line search alpha, max atom move = 1 1.36638e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82545 | 0.82545 | 0.82545 | 0.0 | 77.79 Neigh | 0.10215 | 0.10215 | 0.10215 | 0.0 | 9.63 Comm | 0.040068 | 0.040068 | 0.040068 | 0.0 | 3.78 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.06 Other | | 0.09264 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 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 : 1043882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043882 -2309.5902 -2309.5902 7126.1484 -874.12201 44.328323 22208.239 -2309.5902 0 1043900 -2309.7191 -2309.7191 -191.95834 -2247.1339 1035.6709 635.58807 -2309.7191 0 1044000 -2309.7381 -2309.7381 171.12823 27.624731 268.82907 216.93089 -2309.7381 0 1044100 -2309.739 -2309.739 -2.5649355 -4.5254917 20.371104 -23.540419 -2309.739 0 1044200 -2309.739 -2309.739 -1.5617507 -2.8205866 -1.4193412 -0.44532441 -2309.739 0 1044300 -2309.739 -2309.739 -0.41925483 -0.15674849 -0.33206795 -0.76894805 -2309.739 0 1044400 -2309.739 -2309.739 -0.30478861 -0.27133195 -0.40285081 -0.24018306 -2309.739 0 1044500 -2309.739 -2309.739 -0.014255564 0.025840117 0.19257065 -0.26117746 -2309.739 0 1044600 -2309.739 -2309.739 -0.027583126 -0.061466623 0.0061480971 -0.027430853 -2309.739 0 1044700 -2309.739 -2309.739 0.03961543 0.05553095 0.037026813 0.026288526 -2309.739 0 1044729 -2309.739 -2309.739 -0.011257155 -0.013577986 -0.0070378195 -0.013155659 -2309.739 0 Loop time of 1.28901 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.5901685 -2309.73903712 -2309.73903712 Force two-norm initial, final = 24.9795 2.19519e-05 Force max component initial, final = 24.0449 1.47093e-05 Final line search alpha, max atom move = 1 1.47093e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92724 | 0.92724 | 0.92724 | 0.0 | 71.93 Neigh | 0.20461 | 0.20461 | 0.20461 | 0.0 | 15.87 Comm | 0.051344 | 0.051344 | 0.051344 | 0.0 | 3.98 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.05 Other | | 0.1049 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59543 ave 59543 max 59543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59543 Ave neighs/atom = 513.302 Neighbor list builds = 230 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044729 -2308.5222 -2308.5222 5991.5015 -1073.2671 121.50092 18926.271 -2308.5222 0 1044800 -2308.6285 -2308.6285 62.264388 737.67811 -352.25136 -198.63359 -2308.6285 0 1044900 -2308.6315 -2308.6315 12.963769 -26.621572 6.129477 59.383403 -2308.6315 0 1045000 -2308.6316 -2308.6316 6.2575 14.905946 -3.2769998 7.1435535 -2308.6316 0 1045100 -2308.6316 -2308.6316 -8.6589499 -18.917772 -16.071012 9.0119342 -2308.6316 0 1045200 -2308.6316 -2308.6316 -2.8325182 1.651993 0.17937238 -10.32892 -2308.6316 0 1045300 -2308.6316 -2308.6316 -3.9965343 -5.1511275 -5.4155054 -1.42297 -2308.6316 0 1045400 -2308.6316 -2308.6316 -0.53675174 -0.69305663 -0.023008112 -0.89419047 -2308.6316 0 1045500 -2308.6316 -2308.6316 0.11000753 -0.32097828 0.30743394 0.34356692 -2308.6316 0 1045600 -2308.6316 -2308.6316 0.036163439 0.031496636 -0.040044876 0.11703856 -2308.6316 0 1045700 -2308.6316 -2308.6316 0.0013188247 0.0033513091 -0.0020959409 0.0027011058 -2308.6316 0 1045800 -2308.6316 -2308.6316 3.5682585e-05 -0.0015183279 0.00093227765 0.00069309801 -2308.6316 0 1045900 -2308.6316 -2308.6316 -4.8949068e-07 1.3939877e-06 -3.7447493e-06 8.8228949e-07 -2308.6316 0 1045962 -2308.6316 -2308.6316 -1.66058e-08 4.3387665e-09 -3.8989308e-09 -5.0257237e-08 -2308.6316 0 Loop time of 1.85676 on 1 procs for 1233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.52220195 -2308.63159482 -2308.63159482 Force two-norm initial, final = 21.3008 9.25323e-11 Force max component initial, final = 20.5019 5.4441e-11 Final line search alpha, max atom move = 1 5.4441e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3518 | 1.3518 | 1.3518 | 0.0 | 72.80 Neigh | 0.28078 | 0.28078 | 0.28078 | 0.0 | 15.12 Comm | 0.073025 | 0.073025 | 0.073025 | 0.0 | 3.93 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.06 Other | | 0.1499 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 313 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045962 -2307.6435 -2307.6435 4852.5265 -1152.6959 58.191342 15652.084 -2307.6435 0 1046000 -2307.7148 -2307.7148 -21.682074 -116.94008 -92.503073 144.39693 -2307.7148 0 1046100 -2307.7193 -2307.7193 113.60018 -11.765851 184.12041 168.44597 -2307.7193 0 1046200 -2307.7194 -2307.7194 11.42455 71.546268 -15.298432 -21.974185 -2307.7194 0 1046300 -2307.7194 -2307.7194 -0.23456856 5.4820776 -7.9219424 1.7361591 -2307.7194 0 1046400 -2307.7194 -2307.7194 -0.99383703 -2.2770551 -0.6182852 -0.086170744 -2307.7194 0 1046430 -2307.7194 -2307.7194 0.29180865 0.28659567 -0.21504999 0.80388028 -2307.7194 0 Loop time of 0.83284 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.64351594 -2307.7193873 -2307.7193873 Force two-norm initial, final = 17.6306 0.00101347 Force max component initial, final = 16.9626 0.00087119 Final line search alpha, max atom move = 1 0.00087119 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51189 | 0.51189 | 0.51189 | 0.0 | 61.46 Neigh | 0.22763 | 0.22763 | 0.22763 | 0.0 | 27.33 Comm | 0.035392 | 0.035392 | 0.035392 | 0.0 | 4.25 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.05 Other | | 0.05742 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 254 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046430 -2306.9444 -2306.9444 3849.2885 -1019.3484 70.005801 12497.208 -2306.9444 0 1046500 -2306.9924 -2306.9924 -173.01751 -326.29242 54.399859 -247.15998 -2306.9924 0 1046600 -2306.9933 -2306.9933 -90.057383 -20.876621 -140.05423 -109.2413 -2306.9933 0 1046700 -2306.9933 -2306.9933 2.452008 1.897667 3.9834057 1.4749513 -2306.9933 0 1046800 -2306.9933 -2306.9933 -0.85678469 -11.670585 0.43197399 8.6682565 -2306.9933 0 1046900 -2306.9933 -2306.9933 1.5386089 1.566286 3.1269457 -0.077405024 -2306.9933 0 1047000 -2306.9933 -2306.9933 -0.013662309 -0.034407268 -0.027900951 0.021321293 -2306.9933 0 1047100 -2306.9933 -2306.9933 0.00069466803 0.0010979962 -0.0014976005 0.0024836085 -2306.9933 0 1047200 -2306.9933 -2306.9933 1.0229683e-07 -1.051494e-07 2.9738945e-07 1.1465046e-07 -2306.9933 0 1047258 -2306.9933 -2306.9933 -2.6177187e-08 -4.8651815e-08 -3.7555315e-08 7.675568e-09 -2306.9933 0 Loop time of 1.23139 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.94435807 -2306.99332161 -2306.99332161 Force two-norm initial, final = 14.0819 9.31157e-11 Force max component initial, final = 13.5487 5.27628e-11 Final line search alpha, max atom move = 1 5.27628e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90949 | 0.90949 | 0.90949 | 0.0 | 73.86 Neigh | 0.17222 | 0.17222 | 0.17222 | 0.0 | 13.99 Comm | 0.047791 | 0.047791 | 0.047791 | 0.0 | 3.88 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.06 Other | | 0.101 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 192 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047258 -2306.4157 -2306.4157 2881.5184 -853.23677 89.337636 9408.4544 -2306.4157 0 1047300 -2306.4423 -2306.4423 66.215991 -32.644933 -53.069908 284.36281 -2306.4423 0 1047400 -2306.4439 -2306.4439 68.015306 118.52429 2.2922737 83.229353 -2306.4439 0 1047500 -2306.444 -2306.444 -9.5054653 -20.02722 -5.1245032 -3.3646723 -2306.444 0 1047600 -2306.444 -2306.444 1.3817413 2.2830047 -1.9954248 3.8576439 -2306.444 0 1047700 -2306.444 -2306.444 -2.778001 -2.5665639 -3.8545771 -1.9128621 -2306.444 0 1047800 -2306.444 -2306.444 -0.0045351814 -0.030488626 0.016257519 0.00062556265 -2306.444 0 1047900 -2306.444 -2306.444 -0.0001156778 -0.00017252699 1.3515197e-05 -0.00018802161 -2306.444 0 1048000 -2306.444 -2306.444 -6.6040896e-07 -9.7969374e-07 1.9046845e-07 -1.1920016e-06 -2306.444 0 1048079 -2306.444 -2306.444 9.2537773e-08 6.3703538e-08 1.7821337e-07 3.5696406e-08 -2306.444 0 Loop time of 1.572 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.41566281 -2306.44400272 -2306.44400272 Force two-norm initial, final = 10.6106 3.23515e-10 Force max component initial, final = 10.2032 1.93307e-10 Final line search alpha, max atom move = 1 1.93307e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2799 | 1.2799 | 1.2799 | 0.0 | 81.42 Neigh | 0.1465 | 0.1465 | 0.1465 | 0.0 | 9.32 Comm | 0.045438 | 0.045438 | 0.045438 | 0.0 | 2.89 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.05 Other | | 0.09934 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 164 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048079 -2306.0498 -2306.0498 1981.2835 -609.11884 32.660243 6520.3091 -2306.0498 0 1048100 -2306.0618 -2306.0618 -1014.6486 -744.73543 -2284.4832 -14.727299 -2306.0618 0 1048200 -2306.0635 -2306.0635 3.7711197 8.226584 10.666361 -7.5795857 -2306.0635 0 1048300 -2306.0635 -2306.0635 -0.0020332195 1.5320367 1.5266258 -3.0647621 -2306.0635 0 1048400 -2306.0635 -2306.0635 7.1259811 0.55327071 9.9711023 10.85357 -2306.0635 0 1048500 -2306.0635 -2306.0635 -0.70993406 -4.5661663 -2.1943842 4.6307484 -2306.0635 0 1048600 -2306.0635 -2306.0635 0.52698618 0.51927181 -0.24142011 1.3031068 -2306.0635 0 1048700 -2306.0635 -2306.0635 0.019772238 0.017319435 -0.048526861 0.090524141 -2306.0635 0 1048800 -2306.0635 -2306.0635 4.8405871e-06 -0.00014354856 -2.6660845e-05 0.00018473117 -2306.0635 0 1048900 -2306.0635 -2306.0635 1.3887883e-07 2.6562433e-07 -8.7664096e-08 2.3867626e-07 -2306.0635 0 1048925 -2306.0635 -2306.0635 -2.0182121e-09 8.7713909e-09 7.0107024e-09 -2.183673e-08 -2306.0635 0 Loop time of 1.20069 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 = -2306.04980466 -2306.06353193 -2306.06353193 Force two-norm initial, final = 7.3517 2.00121e-10 Force max component initial, final = 7.07272 4.27669e-11 Final line search alpha, max atom move = 1 4.27669e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92804 | 0.92804 | 0.92804 | 0.0 | 77.29 Neigh | 0.12262 | 0.12262 | 0.12262 | 0.0 | 10.21 Comm | 0.045524 | 0.045524 | 0.045524 | 0.0 | 3.79 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.06 Other | | 0.1036 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048925 -2305.8418 -2305.8418 1157.4007 -353.17972 111.23586 3714.1459 -2305.8418 0 1049000 -2305.8463 -2305.8463 137.40902 18.110647 245.22059 148.89583 -2305.8463 0 1049100 -2305.8463 -2305.8463 -2.3348357 -3.0438798 -0.97209022 -2.988537 -2305.8463 0 1049200 -2305.8463 -2305.8463 -0.9776358 -1.5505526 -0.77099935 -0.61135548 -2305.8463 0 1049300 -2305.8463 -2305.8463 0.47298803 -1.0126696 0.11214985 2.3194838 -2305.8463 0 1049400 -2305.8463 -2305.8463 -0.065797721 -1.17493 0.30175697 0.67577986 -2305.8463 0 1049500 -2305.8463 -2305.8463 0.00064953713 0.0039846096 -0.0082788577 0.0062428594 -2305.8463 0 1049600 -2305.8463 -2305.8463 7.3610066e-05 0.00026749946 -0.00077985052 0.00073318126 -2305.8463 0 1049609 -2305.8463 -2305.8463 -0.00011509339 -7.8119798e-05 -0.00010192476 -0.00016523561 -2305.8463 0 Loop time of 1.00241 on 1 procs for 684 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.84181986 -2305.84633344 -2305.84633344 Force two-norm initial, final = 4.18886 4.50034e-07 Force max component initial, final = 4.02948 1.79265e-07 Final line search alpha, max atom move = 1 1.79265e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74972 | 0.74972 | 0.74972 | 0.0 | 74.79 Neigh | 0.12938 | 0.12938 | 0.12938 | 0.0 | 12.91 Comm | 0.03889 | 0.03889 | 0.03889 | 0.0 | 3.88 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.06 Other | | 0.08372 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049609 -2305.7893 -2305.7893 365.89761 76.198304 3.5765455 1017.918 -2305.7893 0 1049700 -2305.7897 -2305.7897 -2.0833427 -4.6767538 2.5911839 -4.1644583 -2305.7897 0 1049800 -2305.7897 -2305.7897 -1.1275824 -2.6326426 0.13964358 -0.88974801 -2305.7897 0 1049900 -2305.7897 -2305.7897 0.069322342 0.029519321 0.13232141 0.046126292 -2305.7897 0 1050000 -2305.7897 -2305.7897 0.01106761 0.031376871 0.014835534 -0.013009576 -2305.7897 0 1050100 -2305.7897 -2305.7897 0.012506536 0.022772396 0.011597328 0.0031498836 -2305.7897 0 1050200 -2305.7897 -2305.7897 4.1592601e-05 -0.00022283514 3.42968e-05 0.00031331615 -2305.7897 0 1050203 -2305.7897 -2305.7897 3.8479301e-05 1.1775404e-05 1.2689661e-05 9.0972838e-05 -2305.7897 0 Loop time of 0.844675 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.78933617 -2305.78966723 -2305.78966723 Force two-norm initial, final = 1.14318 3.15415e-07 Force max component initial, final = 1.10445 9.87065e-08 Final line search alpha, max atom move = 1 9.87065e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6618 | 0.6618 | 0.6618 | 0.0 | 78.35 Neigh | 0.078262 | 0.078262 | 0.078262 | 0.0 | 9.27 Comm | 0.031336 | 0.031336 | 0.031336 | 0.0 | 3.71 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.07 Other | | 0.07259 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050203 -2305.8908 -2305.8908 -468.39116 183.42089 24.189297 -1612.7837 -2305.8908 0 1050300 -2305.8917 -2305.8917 26.957457 55.161921 3.9969188 21.713533 -2305.8917 0 1050400 -2305.8917 -2305.8917 5.9959677 8.4335383 0.6526464 8.9017183 -2305.8917 0 1050500 -2305.8917 -2305.8917 0.67090791 -1.3606872 0.82191298 2.551498 -2305.8917 0 1050600 -2305.8917 -2305.8917 0.04832573 0.10371641 0.022907121 0.018353655 -2305.8917 0 1050652 -2305.8917 -2305.8917 -0.06671585 -0.004428087 -0.073277291 -0.12244217 -2305.8917 0 Loop time of 0.709219 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 = -2305.8907865 -2305.89172185 -2305.89172185 Force two-norm initial, final = 1.82655 0.00027033 Force max component initial, final = 1.74993 0.000132854 Final line search alpha, max atom move = 1 0.000132854 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50039 | 0.50039 | 0.50039 | 0.0 | 70.55 Neigh | 0.12483 | 0.12483 | 0.12483 | 0.0 | 17.60 Comm | 0.028403 | 0.028403 | 0.028403 | 0.0 | 4.00 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.05 Other | | 0.05516 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59519 Ave neighs/atom = 513.095 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050652 -2306.1472 -2306.1472 -1319.9501 377.20304 -50.476441 -4286.5768 -2306.1472 0 1050700 -2306.1532 -2306.1532 -25.871147 7.434122 50.572998 -135.62056 -2306.1532 0 1050800 -2306.1536 -2306.1536 -19.899364 -73.706131 -6.1954805 20.20352 -2306.1536 0 1050900 -2306.1536 -2306.1536 -2.9622448 -5.9729419 -2.7321472 -0.18164548 -2306.1536 0 1051000 -2306.1536 -2306.1536 -1.7616404 0.79755817 0.5392615 -6.6217409 -2306.1536 0 1051100 -2306.1536 -2306.1536 -0.88648511 -2.1389738 -0.13778593 -0.38269559 -2306.1536 0 1051200 -2306.1536 -2306.1536 0.066921054 0.025186007 0.35265195 -0.17707479 -2306.1536 0 1051300 -2306.1536 -2306.1536 0.025207666 0.11592751 0.04152773 -0.081832242 -2306.1536 0 1051400 -2306.1536 -2306.1536 -0.03827638 -0.033670301 -0.046027634 -0.035131204 -2306.1536 0 1051500 -2306.1536 -2306.1536 1.2750585e-05 9.0037422e-05 -6.8008714e-06 -4.4984795e-05 -2306.1536 0 1051600 -2306.1536 -2306.1536 4.5588539e-05 8.8257688e-05 -2.2088233e-05 7.0596162e-05 -2306.1536 0 1051610 -2306.1536 -2306.1536 -2.4568145e-08 1.1401994e-06 -1.7010777e-06 4.8717386e-07 -2306.1536 0 Loop time of 1.39618 on 1 procs for 958 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.14722415 -2306.15357411 -2306.15357411 Force two-norm initial, final = 4.82961 4.84424e-09 Force max component initial, final = 4.6509 1.84546e-09 Final line search alpha, max atom move = 1 1.84546e-09 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0676 | 1.0676 | 1.0676 | 0.0 | 76.46 Neigh | 0.15934 | 0.15934 | 0.15934 | 0.0 | 11.41 Comm | 0.052169 | 0.052169 | 0.052169 | 0.0 | 3.74 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.06 Other | | 0.1161 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59543 ave 59543 max 59543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59543 Ave neighs/atom = 513.302 Neighbor list builds = 176 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 : 1051610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051610 -2306.5626 -2306.5626 -2163.1713 498.78068 -127.68447 -6860.6101 -2306.5626 0 1051700 -2306.579 -2306.579 -33.815288 -91.368093 5.4274791 -15.50525 -2306.579 0 1051800 -2306.5792 -2306.5792 -26.99056 -27.370591 -3.576749 -50.024339 -2306.5792 0 1051900 -2306.5792 -2306.5792 -3.889245 -12.779718 -10.095957 11.20794 -2306.5792 0 1052000 -2306.5792 -2306.5792 -0.3712899 -0.58631351 -0.42430259 -0.10325362 -2306.5792 0 1052100 -2306.5792 -2306.5792 -0.14171053 -0.17051889 -0.24903358 -0.0055791045 -2306.5792 0 1052200 -2306.5792 -2306.5792 -0.0098310178 0.0018342374 -0.017195341 -0.01413195 -2306.5792 0 1052300 -2306.5792 -2306.5792 -0.0014104528 0.0015813365 0.01393386 -0.019746555 -2306.5792 0 1052400 -2306.5792 -2306.5792 2.2382283e-05 0.00080271403 -0.00066006614 -7.5501042e-05 -2306.5792 0 1052498 -2306.5792 -2306.5792 1.4943547e-08 -1.1194589e-07 -7.3048778e-08 2.2982531e-07 -2306.5792 0 Loop time of 1.33108 on 1 procs for 888 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.56262925 -2306.57917188 -2306.57917188 Force two-norm initial, final = 7.72108 5.93651e-10 Force max component initial, final = 7.44285 2.49328e-10 Final line search alpha, max atom move = 1 2.49328e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0087 | 1.0087 | 1.0087 | 0.0 | 75.78 Neigh | 0.16327 | 0.16327 | 0.16327 | 0.0 | 12.27 Comm | 0.050108 | 0.050108 | 0.050108 | 0.0 | 3.76 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.06 Other | | 0.108 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 180 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052498 -2307.1441 -2307.1441 -2816.3294 832.62277 -39.399781 -9242.2111 -2307.1441 0 1052500 -2307.1459 -2307.1459 -1414.2163 -2073.0961 -1976.464 -193.08882 -2307.1459 0 1052600 -2307.175 -2307.175 24.63298 -9.0772175 2.5907671 80.38539 -2307.175 0 1052700 -2307.1752 -2307.1752 -15.481218 -32.906535 17.489686 -31.026804 -2307.1752 0 1052800 -2307.1752 -2307.1752 -15.698157 15.778547 -29.149086 -33.723931 -2307.1752 0 1052900 -2307.1752 -2307.1752 1.5539006 -0.24072368 3.2092317 1.6931938 -2307.1752 0 1053000 -2307.1752 -2307.1752 -0.46612592 -0.91071692 -0.76687281 0.27921196 -2307.1752 0 1053100 -2307.1752 -2307.1752 -0.063895623 0.07413142 -0.0047156971 -0.26110259 -2307.1752 0 1053200 -2307.1752 -2307.1752 -0.083668806 -0.10709937 -0.060646027 -0.083261022 -2307.1752 0 1053300 -2307.1752 -2307.1752 0.028310434 0.035072974 0.024462298 0.02539603 -2307.1752 0 1053400 -2307.1752 -2307.1752 0.00094936395 -0.012426606 -0.0068616374 0.022136335 -2307.1752 0 1053500 -2307.1752 -2307.1752 -0.010186393 -0.011201859 -0.012836425 -0.0065208949 -2307.1752 0 1053600 -2307.1752 -2307.1752 6.6197951e-05 0.00022584284 0.00022920125 -0.00025645023 -2307.1752 0 1053697 -2307.1752 -2307.1752 -2.9166083e-07 -2.697367e-07 -3.3523566e-07 -2.7001013e-07 -2307.1752 0 Loop time of 1.73541 on 1 procs for 1199 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.1440687 -2307.17520974 -2307.17520974 Force two-norm initial, final = 10.4228 7.77601e-10 Force max component initial, final = 10.0247 3.63535e-10 Final line search alpha, max atom move = 1 3.63535e-10 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3409 | 1.3409 | 1.3409 | 0.0 | 77.26 Neigh | 0.18245 | 0.18245 | 0.18245 | 0.0 | 10.51 Comm | 0.063997 | 0.063997 | 0.063997 | 0.0 | 3.69 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.06 Other | | 0.1468 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053697 -2307.8994 -2307.8994 -3714.349 818.02149 -139.54343 -11821.525 -2307.8994 0 1053700 -2307.9063 -2307.9063 600.80509 -6510.0779 -3416.4538 11728.947 -2307.9063 0 1053800 -2307.9505 -2307.9505 -154.28125 108.62926 -345.57484 -225.89816 -2307.9505 0 1053900 -2307.9508 -2307.9508 -17.384438 -9.5397032 -20.640051 -21.973559 -2307.9508 0 1054000 -2307.9508 -2307.9508 1.0592895 0.3690066 -17.15327 19.962132 -2307.9508 0 1054100 -2307.9508 -2307.9508 4.0236389 -6.0320589 12.986576 5.1163999 -2307.9508 0 1054200 -2307.9508 -2307.9508 0.24849708 0.47147881 0.76092854 -0.48691611 -2307.9508 0 1054300 -2307.9508 -2307.9508 0.090167418 0.19481781 0.13741241 -0.061727968 -2307.9508 0 1054400 -2307.9508 -2307.9508 0.097110485 0.26633558 0.17687309 -0.15187722 -2307.9508 0 1054500 -2307.9508 -2307.9508 -0.0019990375 -0.014382251 -0.0037574292 0.012142568 -2307.9508 0 1054600 -2307.9508 -2307.9508 0.000266102 0.00029651643 0.00057985044 -7.8060872e-05 -2307.9508 0 1054700 -2307.9508 -2307.9508 -2.8058053e-05 -3.388623e-05 -2.2727303e-05 -2.7560626e-05 -2307.9508 0 1054799 -2307.9508 -2307.9508 -2.4423662e-07 -1.6260789e-07 -2.2100027e-07 -3.491017e-07 -2307.9508 0 Loop time of 1.63431 on 1 procs for 1102 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.89941746 -2307.9507936 -2307.9507936 Force two-norm initial, final = 13.3055 5.87906e-10 Force max component initial, final = 12.8191 3.7856e-10 Final line search alpha, max atom move = 1 3.7856e-10 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2295 | 1.2295 | 1.2295 | 0.0 | 75.23 Neigh | 0.20844 | 0.20844 | 0.20844 | 0.0 | 12.75 Comm | 0.061423 | 0.061423 | 0.061423 | 0.0 | 3.76 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.06 Other | | 0.1338 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 Neighbor list builds = 230 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054799 -2308.8382 -2308.8382 -4529.7507 875.68707 -192.21554 -14272.724 -2308.8382 0 1054800 -2308.8418 -2308.8418 2156.2834 3295.7342 2867.6234 305.49263 -2308.8418 0 1054900 -2308.9137 -2308.9137 -89.708526 -370.70424 -231.64061 333.21928 -2308.9137 0 1055000 -2308.9146 -2308.9146 -7.4089346 -18.9614 -5.8111414 2.5457371 -2308.9146 0 1055100 -2308.9146 -2308.9146 -0.30780677 -5.036887 15.510222 -11.396756 -2308.9146 0 1055200 -2308.9146 -2308.9146 -0.45638491 -0.52865977 -1.162946 0.32245103 -2308.9146 0 1055300 -2308.9146 -2308.9146 -0.28173449 0.32253631 -1.2176581 0.049918315 -2308.9146 0 1055400 -2308.9146 -2308.9146 -0.19000844 -0.53918843 0.52798794 -0.55882482 -2308.9146 0 1055500 -2308.9146 -2308.9146 -0.59527088 0.59337329 -2.1390617 -0.24012419 -2308.9146 0 1055600 -2308.9146 -2308.9146 -0.087801204 -0.21482149 0.10995803 -0.15854015 -2308.9146 0 1055626 -2308.9146 -2308.9146 -0.073026128 -0.16783189 -0.014368692 -0.036877801 -2308.9146 0 Loop time of 1.26331 on 1 procs for 827 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.83816957 -2308.91462243 -2308.91462243 Force two-norm initial, final = 16.0592 0.000279159 Force max component initial, final = 15.4721 0.000181855 Final line search alpha, max atom move = 1 0.000181855 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9234 | 0.9234 | 0.9234 | 0.0 | 73.09 Neigh | 0.18963 | 0.18963 | 0.18963 | 0.0 | 15.01 Comm | 0.048753 | 0.048753 | 0.048753 | 0.0 | 3.86 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.06 Other | | 0.1006 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59479 ave 59479 max 59479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59479 Ave neighs/atom = 512.75 Neighbor list builds = 210 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055626 -2309.9697 -2309.9697 -5292.7781 834.76683 -106.18876 -16606.912 -2309.9697 0 1055700 -2310.0737 -2310.0737 -3280.4121 -1535.3441 -4146.9795 -4158.9127 -2310.0737 0 1055800 -2310.0757 -2310.0757 -37.344513 -219.1442 -12.090268 119.20093 -2310.0757 0 1055900 -2310.0757 -2310.0757 -2.564226 4.7117514 -11.261052 -1.143377 -2310.0757 0 1056000 -2310.0757 -2310.0757 4.752875 -0.77898376 2.3611736 12.676435 -2310.0757 0 1056100 -2310.0757 -2310.0757 1.7535601 1.1277418 5.1196398 -0.9867012 -2310.0757 0 1056200 -2310.0757 -2310.0757 -0.0022589203 -0.0020295074 -0.0007488676 -0.003998386 -2310.0757 0 1056245 -2310.0757 -2310.0757 0.0054523131 0.014574277 0.0038436963 -0.0020610336 -2310.0757 0 Loop time of 1.04192 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.96966604 -2310.07573507 -2310.07573507 Force two-norm initial, final = 18.6804 1.72477e-05 Force max component initial, final = 17.9953 1.57846e-05 Final line search alpha, max atom move = 1 1.57846e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69081 | 0.69081 | 0.69081 | 0.0 | 66.30 Neigh | 0.231 | 0.231 | 0.231 | 0.0 | 22.17 Comm | 0.04282 | 0.04282 | 0.04282 | 0.0 | 4.11 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.05 Other | | 0.07666 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59471 ave 59471 max 59471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59471 Ave neighs/atom = 512.681 Neighbor list builds = 254 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056245 -2311.3001 -2311.3001 -6020.1545 736.8637 -0.04644443 -18797.281 -2311.3001 0 1056300 -2311.4328 -2311.4328 391.45138 934.71171 117.11265 122.52977 -2311.4328 0 1056400 -2311.4394 -2311.4394 -8.1776137 -30.148716 -5.4026614 11.018537 -2311.4394 0 1056500 -2311.4395 -2311.4395 -2.9363619 8.4474811 69.009745 -86.266312 -2311.4395 0 1056600 -2311.4395 -2311.4395 -5.2680426 -13.383084 -12.582931 10.161888 -2311.4395 0 1056700 -2311.4395 -2311.4395 0.96228219 -0.64653018 3.3354265 0.19795024 -2311.4395 0 1056800 -2311.4395 -2311.4395 -1.4795516 -1.182849 -1.0396788 -2.216127 -2311.4395 0 1056900 -2311.4395 -2311.4395 0.0012327997 0.0026138138 0.0033629462 -0.0022783609 -2311.4395 0 1057000 -2311.4395 -2311.4395 -0.00014201982 -8.8537254e-05 -8.8924746e-05 -0.00024859745 -2311.4395 0 1057048 -2311.4395 -2311.4395 4.0172195e-07 4.0617504e-07 3.2027458e-07 4.7871622e-07 -2311.4395 0 Loop time of 1.26393 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.30010623 -2311.43954144 -2311.43954144 Force two-norm initial, final = 21.143 1.26935e-09 Force max component initial, final = 20.3594 5.18508e-10 Final line search alpha, max atom move = 1 5.18508e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90231 | 0.90231 | 0.90231 | 0.0 | 71.39 Neigh | 0.21074 | 0.21074 | 0.21074 | 0.0 | 16.67 Comm | 0.049988 | 0.049988 | 0.049988 | 0.0 | 3.95 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.05 Other | | 0.1001 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 234 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057048 -2312.8298 -2312.8298 -6837.4331 302.30536 3.409686 -20818.014 -2312.8298 0 1057100 -2312.997 -2312.997 -293.08662 -237.52062 -131.43876 -510.3005 -2312.997 0 1057200 -2313.004 -2313.004 1.3059951 -205.16729 107.49614 101.58914 -2313.004 0 1057300 -2313.0045 -2313.0045 -67.18445 -168.56028 9.8978044 -42.890876 -2313.0045 0 1057400 -2313.0046 -2313.0046 -2.9200659 -3.2878819 -1.7929102 -3.6794055 -2313.0046 0 1057500 -2313.0046 -2313.0046 -3.4274416 -20.707388 -4.2604509 14.685514 -2313.0046 0 1057600 -2313.0046 -2313.0046 -1.3154667 -2.0383168 -0.65744094 -1.2506424 -2313.0046 0 1057700 -2313.0046 -2313.0046 -0.44550093 -0.17653486 -0.83514037 -0.32482756 -2313.0046 0 1057800 -2313.0046 -2313.0046 0.00035082351 0.0029010896 -0.00096933779 -0.00087928133 -2313.0046 0 1057900 -2313.0046 -2313.0046 -0.00069275785 -0.00044478436 -0.00088350955 -0.00074997965 -2313.0046 0 1057929 -2313.0046 -2313.0046 7.2985248e-06 -8.7483466e-05 3.0777994e-05 7.8601047e-05 -2313.0046 0 Loop time of 1.40828 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.82978213 -2313.0045574 -2313.0045574 Force two-norm initial, final = 23.4085 1.36897e-07 Force max component initial, final = 22.5363 9.46409e-08 Final line search alpha, max atom move = 1 9.46409e-08 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9856 | 0.9856 | 0.9856 | 0.0 | 69.99 Neigh | 0.25587 | 0.25587 | 0.25587 | 0.0 | 18.17 Comm | 0.056396 | 0.056396 | 0.056396 | 0.0 | 4.00 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.06 Other | | 0.1094 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 284 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057929 -2314.5388 -2314.5388 -7356.6152 -140.68511 290.35955 -22219.52 -2314.5388 0 1058000 -2314.7377 -2314.7377 -931.51305 -1603.0119 -1467.1592 275.63203 -2314.7377 0 1058100 -2314.744 -2314.744 -84.753746 -192.8324 -91.317155 29.888313 -2314.744 0 1058200 -2314.7441 -2314.7441 -35.328359 -41.059121 -38.371641 -26.554314 -2314.7441 0 1058300 -2314.7441 -2314.7441 2.6645204 3.3732112 1.8647554 2.7555947 -2314.7441 0 1058400 -2314.7441 -2314.7441 -4.5986504 -8.6142794 -3.0551755 -2.1264964 -2314.7441 0 1058500 -2314.7441 -2314.7441 1.04979 2.3343357 0.31859534 0.49643901 -2314.7441 0 1058600 -2314.7441 -2314.7441 0.14478402 -0.032775814 0.26633275 0.20079513 -2314.7441 0 1058700 -2314.7441 -2314.7441 0.0061482092 0.2437381 0.081550822 -0.30684429 -2314.7441 0 1058785 -2314.7441 -2314.7441 -0.014244732 -0.00013237669 0.00686406 -0.04946588 -2314.7441 0 Loop time of 1.35601 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 = -2314.53877081 -2314.74413215 -2314.74413215 Force two-norm initial, final = 25.0051 5.59469e-05 Force max component initial, final = 24.0396 5.35203e-05 Final line search alpha, max atom move = 1 5.35203e-05 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96005 | 0.96005 | 0.96005 | 0.0 | 70.80 Neigh | 0.23734 | 0.23734 | 0.23734 | 0.0 | 17.50 Comm | 0.053411 | 0.053411 | 0.053411 | 0.0 | 3.94 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.06 Other | | 0.1043 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 264 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058785 -2316.3773 -2316.3773 -7849.1368 -911.21359 475.07256 -23111.269 -2316.3773 0 1058800 -2316.5599 -2316.5599 -3585.4374 3666.9004 -12879.886 -1543.3267 -2316.5599 0 1058900 -2316.6007 -2316.6007 -176.63436 -357.43573 6.6425693 -179.1099 -2316.6007 0 1059000 -2316.6015 -2316.6015 68.697931 56.075166 71.807063 78.211566 -2316.6015 0 1059100 -2316.6015 -2316.6015 -3.7964194 -12.46167 3.5582904 -2.4858789 -2316.6015 0 1059200 -2316.6015 -2316.6015 0.14888001 -0.22147887 -0.40676124 1.0748801 -2316.6015 0 1059300 -2316.6015 -2316.6015 -0.67039063 -1.9837372 0.27227995 -0.29971461 -2316.6015 0 1059400 -2316.6015 -2316.6015 0.23732793 0.28008509 0.16884128 0.26305741 -2316.6015 0 1059500 -2316.6015 -2316.6015 0.0026699714 -0.023210746 0.024034232 0.007186428 -2316.6015 0 1059600 -2316.6015 -2316.6015 1.1547232e-06 1.0524944e-06 -5.1201699e-07 2.9236921e-06 -2316.6015 0 1059700 -2316.6015 -2316.6015 1.4083261e-07 8.6788654e-09 9.5311189e-08 3.1850779e-07 -2316.6015 0 1059800 -2316.6015 -2316.6015 -4.9664234e-09 -7.7761601e-09 1.1814892e-08 -1.8938002e-08 -2316.6015 0 1059828 -2316.6015 -2316.6015 8.5518809e-09 -1.1372012e-09 2.6467518e-08 3.2532562e-10 -2316.6015 0 Loop time of 1.83032 on 1 procs for 1043 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.37733534 -2316.60151442 -2316.60151442 Force two-norm initial, final = 26.0319 3.72837e-11 Force max component initial, final = 24.9891 2.86018e-11 Final line search alpha, max atom move = 1 2.86018e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4186 | 1.4186 | 1.4186 | 0.0 | 77.50 Neigh | 0.22374 | 0.22374 | 0.22374 | 0.0 | 12.22 Comm | 0.060071 | 0.060071 | 0.060071 | 0.0 | 3.28 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.05 Other | | 0.1268 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 248 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059828 -2318.2462 -2318.2462 -7733.5526 -1800.3915 1028.4424 -22428.709 -2318.2462 0 1059900 -2318.4583 -2318.4583 -27.784368 20.007714 -44.105051 -59.255768 -2318.4583 0 1060000 -2318.4623 -2318.4623 115.76219 80.857927 -223.1018 489.53043 -2318.4623 0 1060100 -2318.4625 -2318.4625 -12.915546 -13.888122 -12.279779 -12.578738 -2318.4625 0 1060200 -2318.4625 -2318.4625 -10.177113 6.0505181 -25.013791 -11.568065 -2318.4625 0 1060300 -2318.4625 -2318.4625 1.1492228 0.87567609 1.345732 1.2262602 -2318.4625 0 1060400 -2318.4625 -2318.4625 -4.1311085 -6.4845289 -5.5541275 -0.3546692 -2318.4625 0 1060500 -2318.4625 -2318.4625 0.027163336 0.23154231 -0.090308482 -0.059743824 -2318.4625 0 1060600 -2318.4625 -2318.4625 3.032151e-05 7.3944638e-05 -5.5798063e-05 7.2817956e-05 -2318.4625 0 1060700 -2318.4625 -2318.4625 4.3435012e-06 -5.7678007e-05 5.5751204e-05 1.4957307e-05 -2318.4625 0 1060800 -2318.4625 -2318.4625 1.0293548e-07 1.9733775e-07 -6.5626143e-07 7.6773014e-07 -2318.4625 0 1060814 -2318.4625 -2318.4625 -6.0270494e-07 -9.5318977e-07 -1.1043001e-07 -7.4449503e-07 -2318.4625 0 Loop time of 1.58397 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.24615896 -2318.46248159 -2318.46248159 Force two-norm initial, final = 25.3673 1.32397e-09 Force max component initial, final = 24.2362 1.0293e-09 Final line search alpha, max atom move = 1 1.0293e-09 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1103 | 1.1103 | 1.1103 | 0.0 | 70.10 Neigh | 0.28963 | 0.28963 | 0.28963 | 0.0 | 18.29 Comm | 0.062305 | 0.062305 | 0.062305 | 0.0 | 3.93 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.05 Other | | 0.1207 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 320 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060814 -2319.9763 -2319.9763 -7161.0114 -2970.6823 1729.561 -20241.913 -2319.9763 0 1060900 -2320.1445 -2320.1445 120.59849 189.71467 -359.03619 531.117 -2320.1445 0 1061000 -2320.151 -2320.151 -8.1261378 -2.1696539 -20.326667 -1.8820928 -2320.151 0 1061100 -2320.1511 -2320.1511 29.060633 33.268556 -1.1077776 55.021121 -2320.1511 0 1061200 -2320.1511 -2320.1511 -13.983429 -4.4609026 -41.121952 3.6325683 -2320.1511 0 1061300 -2320.1511 -2320.1511 -1.8814542 -2.5808704 0.50974166 -3.5732338 -2320.1511 0 1061400 -2320.1511 -2320.1511 0.54887697 1.7098516 0.026397209 -0.089617927 -2320.1511 0 1061500 -2320.1511 -2320.1511 0.63829408 0.73686306 1.6771963 -0.49917712 -2320.1511 0 1061600 -2320.1511 -2320.1511 0.02175499 0.014621685 0.05987578 -0.0092324955 -2320.1511 0 1061648 -2320.1511 -2320.1511 0.00029440149 0.00033848241 0.00034431815 0.0002004039 -2320.1511 0 Loop time of 1.32928 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.97634743 -2320.15106011 -2320.15106011 Force two-norm initial, final = 23.103 7.9247e-07 Force max component initial, final = 21.8605 3.71644e-07 Final line search alpha, max atom move = 1 3.71644e-07 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93916 | 0.93916 | 0.93916 | 0.0 | 70.65 Neigh | 0.23607 | 0.23607 | 0.23607 | 0.0 | 17.76 Comm | 0.051562 | 0.051562 | 0.051562 | 0.0 | 3.88 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.05 Other | | 0.1016 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 252 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061648 -2321.3441 -2321.3441 -5505.3506 -4018.3984 2809.6525 -15307.306 -2321.3441 0 1061700 -2321.4405 -2321.4405 -112.61077 -590.59917 421.41101 -168.64416 -2321.4405 0 1061800 -2321.4458 -2321.4458 34.271167 182.36063 -85.041834 5.494709 -2321.4458 0 1061900 -2321.4459 -2321.4459 -32.799077 -57.482592 -3.3570256 -37.557612 -2321.4459 0 1062000 -2321.4459 -2321.4459 -6.3347248 5.6552623 6.645484 -31.304921 -2321.4459 0 1062100 -2321.4459 -2321.4459 -10.509792 -16.730499 -4.7177136 -10.081164 -2321.4459 0 1062200 -2321.4459 -2321.4459 0.056475644 0.056725008 0.049588492 0.063113432 -2321.4459 0 1062300 -2321.4459 -2321.4459 0.11923754 0.42043206 -0.36123516 0.29851572 -2321.4459 0 1062400 -2321.4459 -2321.4459 -0.0063643622 -0.0081198558 0.0044021768 -0.015375408 -2321.4459 0 1062500 -2321.4459 -2321.4459 -0.0024615187 -0.0028042829 0.00061650115 -0.0051967743 -2321.4459 0 1062600 -2321.4459 -2321.4459 -0.00093954539 -0.00065493354 -0.0005780946 -0.001585608 -2321.4459 0 1062700 -2321.4459 -2321.4459 -0.002684162 -0.00040152466 -0.0027560593 -0.004894902 -2321.4459 0 1062800 -2321.4459 -2321.4459 0.00042479323 0.00040328946 0.00037850211 0.00049258812 -2321.4459 0 1062900 -2321.4459 -2321.4459 2.7548163e-07 1.1233959e-05 1.0382333e-05 -2.0789847e-05 -2321.4459 0 1063000 -2321.4459 -2321.4459 -2.4107439e-05 -2.3987634e-05 -2.5049044e-05 -2.3285638e-05 -2321.4459 0 1063100 -2321.4459 -2321.4459 -1.4830675e-07 -1.5178426e-05 1.2739636e-05 1.9938697e-06 -2321.4459 0 1063143 -2321.4459 -2321.4459 -2.1362546e-08 -5.5702748e-09 -2.9079146e-08 -2.9438217e-08 -2321.4459 0 Loop time of 2.18139 on 1 procs for 1495 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.34411771 -2321.44587091 -2321.44587091 Force two-norm initial, final = 18.0664 7.68384e-11 Force max component initial, final = 16.523 3.17793e-11 Final line search alpha, max atom move = 1 3.17793e-11 Iterations, force evaluations = 1495 2990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6842 | 1.6842 | 1.6842 | 0.0 | 77.21 Neigh | 0.23425 | 0.23425 | 0.23425 | 0.0 | 10.74 Comm | 0.080454 | 0.080454 | 0.080454 | 0.0 | 3.69 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.01 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.06 Other | | 0.1809 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 260 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063143 -2322.1325 -2322.1325 -3319.3132 -5149.0359 3958.3349 -8767.2386 -2322.1325 0 1063200 -2322.1636 -2322.1636 -583.0378 -674.165 -56.785001 -1018.1634 -2322.1636 0 1063300 -2322.1646 -2322.1646 -17.355841 3.9616946 -22.974905 -33.054311 -2322.1646 0 1063400 -2322.1646 -2322.1646 -24.908237 -8.8910166 -46.394413 -19.439281 -2322.1646 0 1063500 -2322.1646 -2322.1646 -0.33409604 -0.57045177 -0.0010512481 -0.43078511 -2322.1646 0 1063600 -2322.1646 -2322.1646 0.38527522 -1.6829993 0.92737465 1.9114504 -2322.1646 0 1063670 -2322.1646 -2322.1646 -0.16393518 -0.35712524 -0.49339292 0.35871264 -2322.1646 0 Loop time of 0.851984 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 = -2322.13251579 -2322.16464451 -2322.16464451 Force two-norm initial, final = 12.1151 0.000827694 Force max component initial, final = 9.45999 0.00053216 Final line search alpha, max atom move = 1 0.00053216 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59412 | 0.59412 | 0.59412 | 0.0 | 69.73 Neigh | 0.1582 | 0.1582 | 0.1582 | 0.0 | 18.57 Comm | 0.033942 | 0.033942 | 0.033942 | 0.0 | 3.98 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.06 Other | | 0.06513 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 174 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 : 1063670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063670 -2322.2552 -2322.2552 -531.24284 -5360.9234 4921.5646 -1154.3697 -2322.2552 0 1063700 -2322.2569 -2322.2569 19.956916 24.805121 21.85178 13.213848 -2322.2569 0 1063800 -2322.2569 -2322.2569 -14.301728 -10.04744 -12.727506 -20.130237 -2322.2569 0 1063900 -2322.2569 -2322.2569 -6.460034 -8.1071549 -2.0227155 -9.2502316 -2322.2569 0 1064000 -2322.2569 -2322.2569 0.78987427 0.91012078 0.72204046 0.73746158 -2322.2569 0 1064100 -2322.2569 -2322.2569 0.1680112 -0.016042393 0.25665488 0.26342111 -2322.2569 0 1064200 -2322.2569 -2322.2569 0.11667588 0.079439781 0.053194345 0.21739352 -2322.2569 0 1064270 -2322.2569 -2322.2569 0.080588278 -0.0046829891 0.13629966 0.11014816 -2322.2569 0 Loop time of 0.85337 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 = -2322.25517621 -2322.25691564 -2322.25691564 Force two-norm initial, final = 7.95676 0.000211662 Force max component initial, final = 5.78334 0.000147001 Final line search alpha, max atom move = 1 0.000147001 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67436 | 0.67436 | 0.67436 | 0.0 | 79.02 Neigh | 0.073364 | 0.073364 | 0.073364 | 0.0 | 8.60 Comm | 0.031442 | 0.031442 | 0.031442 | 0.0 | 3.68 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.06 Other | | 0.07353 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 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 : 1064270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064270 -2321.822 -2321.822 2091.8266 -5088.5478 5730.5697 5633.4579 -2321.822 0 1064300 -2321.8341 -2321.8341 141.46328 90.824823 212.91762 120.64739 -2321.8341 0 1064400 -2321.8351 -2321.8351 33.530903 21.577085 1.333781 77.681843 -2321.8351 0 1064500 -2321.8351 -2321.8351 4.2276191 7.6492783 7.382451 -2.348872 -2321.8351 0 1064600 -2321.8351 -2321.8351 4.9590302 2.3660068 2.8706791 9.6404047 -2321.8351 0 1064700 -2321.8351 -2321.8351 -2.4813988 0.6414718 -2.4061187 -5.6795494 -2321.8351 0 1064800 -2321.8351 -2321.8351 -0.20274163 -0.6580665 -0.0080685617 0.057910171 -2321.8351 0 1064892 -2321.8351 -2321.8351 0.33975783 0.70846373 0.10053197 0.2102778 -2321.8351 0 Loop time of 0.948717 on 1 procs for 622 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 = -2321.82195406 -2321.83511992 -2321.83511992 Force two-norm initial, final = 10.4244 0.000834433 Force max component initial, final = 6.18192 0.000764548 Final line search alpha, max atom move = 1 0.000764548 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69703 | 0.69703 | 0.69703 | 0.0 | 73.47 Neigh | 0.138 | 0.138 | 0.138 | 0.0 | 14.55 Comm | 0.036627 | 0.036627 | 0.036627 | 0.0 | 3.86 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.05 Other | | 0.07644 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 154 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064892 -2321.0636 -2321.0636 3583.0905 -4537.4246 5550.1227 9736.5734 -2321.0636 0 1064900 -2321.0887 -2321.0887 -55.424722 268.79833 -885.25655 450.18406 -2321.0887 0 1065000 -2321.0995 -2321.0995 -104.98953 -16.68147 -302.8156 4.5284658 -2321.0995 0 1065100 -2321.0997 -2321.0997 -6.1295055 -0.12109542 -16.703418 -1.5640033 -2321.0997 0 1065200 -2321.0997 -2321.0997 -0.34894344 -1.0060787 3.3900809 -3.4308326 -2321.0997 0 1065300 -2321.0997 -2321.0997 1.0854129 2.338282 5.5246376 -4.6066808 -2321.0997 0 1065400 -2321.0997 -2321.0997 -0.26708486 -0.36268995 -0.75322917 0.31466455 -2321.0997 0 1065500 -2321.0997 -2321.0997 0.52450875 0.42164075 0.92698713 0.22489836 -2321.0997 0 1065600 -2321.0997 -2321.0997 0.0029493583 0.0041123021 0.00098190908 0.0037538637 -2321.0997 0 1065646 -2321.0997 -2321.0997 -0.0024560041 -0.0017089014 -0.0033660129 -0.0022930978 -2321.0997 0 Loop time of 1.17523 on 1 procs for 754 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.06360213 -2321.09967536 -2321.09967536 Force two-norm initial, final = 13.4388 4.77074e-06 Force max component initial, final = 10.5047 3.63172e-06 Final line search alpha, max atom move = 1 3.63172e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84523 | 0.84523 | 0.84523 | 0.0 | 71.92 Neigh | 0.19195 | 0.19195 | 0.19195 | 0.0 | 16.33 Comm | 0.045625 | 0.045625 | 0.045625 | 0.0 | 3.88 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.06 Other | | 0.09161 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 213 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065646 -2320.1961 -2320.1961 4299.1201 -3809.9576 5076.3044 11631.013 -2320.1961 0 1065700 -2320.2425 -2320.2425 134.28119 220.52591 -46.09062 228.40826 -2320.2425 0 1065800 -2320.2447 -2320.2447 -42.305521 -52.262437 -5.8227652 -68.831362 -2320.2447 0 1065900 -2320.2447 -2320.2447 5.7674394 -3.360998 24.212155 -3.5488385 -2320.2447 0 1066000 -2320.2447 -2320.2447 0.34579686 0.24542649 0.37347057 0.41849353 -2320.2447 0 1066100 -2320.2447 -2320.2447 -0.055892407 -0.045291718 -0.046755657 -0.075629846 -2320.2447 0 1066200 -2320.2447 -2320.2447 -0.049748523 -0.017617586 -0.12086987 -0.010758116 -2320.2447 0 1066300 -2320.2447 -2320.2447 -0.017691777 -0.0040836077 -0.024644256 -0.024347469 -2320.2447 0 1066400 -2320.2447 -2320.2447 4.4116051e-05 7.4075946e-05 1.0270106e-05 4.8002102e-05 -2320.2447 0 1066500 -2320.2447 -2320.2447 -4.4362381e-06 -1.2983042e-06 -1.1197907e-06 -1.0890619e-05 -2320.2447 0 1066540 -2320.2447 -2320.2447 7.1613454e-07 3.4829928e-07 6.0485482e-07 1.1952495e-06 -2320.2447 0 Loop time of 1.32722 on 1 procs for 894 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.19610782 -2320.2447379 -2320.2447379 Force two-norm initial, final = 14.7913 1.54395e-09 Force max component initial, final = 12.5512 1.28974e-09 Final line search alpha, max atom move = 1 1.28974e-09 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0023 | 1.0023 | 1.0023 | 0.0 | 75.52 Neigh | 0.16538 | 0.16538 | 0.16538 | 0.0 | 12.46 Comm | 0.049865 | 0.049865 | 0.049865 | 0.0 | 3.76 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.06 Other | | 0.1087 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 183 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066540 -2319.3663 -2319.3663 4157.4927 -3187.4257 4305.4567 11354.447 -2319.3663 0 1066600 -2319.41 -2319.41 178.88546 174.0754 316.83947 45.741523 -2319.41 0 1066700 -2319.4122 -2319.4122 74.926064 21.384491 125.65002 77.743686 -2319.4122 0 1066800 -2319.4122 -2319.4122 -30.43051 -34.170415 0.15846218 -57.279576 -2319.4122 0 1066900 -2319.4122 -2319.4122 1.2602728 1.7735258 0.75406281 1.2532298 -2319.4122 0 1067000 -2319.4122 -2319.4122 0.50725923 -0.10716705 1.3518806 0.27706413 -2319.4122 0 1067100 -2319.4122 -2319.4122 0.14840208 0.1108034 0.13570488 0.19869798 -2319.4122 0 1067144 -2319.4122 -2319.4122 6.4759074e-06 0.00062908365 -0.00016149242 -0.00044816352 -2319.4122 0 Loop time of 1.01537 on 1 procs for 604 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.36625108 -2319.41221469 -2319.41221469 Force two-norm initial, final = 14.0446 6.73259e-06 Force max component initial, final = 12.2558 1.56557e-06 Final line search alpha, max atom move = 1 1.56557e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67673 | 0.67673 | 0.67673 | 0.0 | 66.65 Neigh | 0.2225 | 0.2225 | 0.2225 | 0.0 | 21.91 Comm | 0.041534 | 0.041534 | 0.041534 | 0.0 | 4.09 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.05 Other | | 0.07397 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 Neighbor list builds = 245 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067144 -2318.6556 -2318.6556 3641.292 -2410.5888 3508.129 9826.3359 -2318.6556 0 1067200 -2318.6892 -2318.6892 -448.39174 258.45936 -1076.2464 -527.3882 -2318.6892 0 1067300 -2318.6902 -2318.6902 -60.684208 -107.73498 86.376299 -160.69394 -2318.6902 0 1067400 -2318.6903 -2318.6903 -7.6278683 0.38704959 -8.5652523 -14.705402 -2318.6903 0 1067500 -2318.6903 -2318.6903 -1.1983899 -1.209768 -1.0470488 -1.338353 -2318.6903 0 1067600 -2318.6903 -2318.6903 6.7692649 4.0947734 12.364878 3.8481435 -2318.6903 0 1067700 -2318.6903 -2318.6903 0.15663842 0.18731256 0.078068871 0.20453383 -2318.6903 0 1067800 -2318.6903 -2318.6903 9.4847678e-05 0.00051171867 -1.2715708e-05 -0.00021445993 -2318.6903 0 1067816 -2318.6903 -2318.6903 4.6718397e-05 1.9939033e-05 0.00017102296 -5.0806797e-05 -2318.6903 0 Loop time of 1.08909 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 = -2318.65564812 -2318.69026335 -2318.69026335 Force two-norm initial, final = 11.9934 4.72574e-07 Force max component initial, final = 10.609 1.84677e-07 Final line search alpha, max atom move = 1 1.84677e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75409 | 0.75409 | 0.75409 | 0.0 | 69.24 Neigh | 0.2084 | 0.2084 | 0.2084 | 0.0 | 19.14 Comm | 0.043895 | 0.043895 | 0.043895 | 0.0 | 4.03 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.05 Other | | 0.08199 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59740 ave 59740 max 59740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59740 Ave neighs/atom = 515 Neighbor list builds = 232 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067816 -2318.1088 -2318.1088 2791.0463 -1715.8331 2510.4166 7578.5554 -2318.1088 0 1067900 -2318.1292 -2318.1292 -26.954099 11.456161 -33.345823 -58.972635 -2318.1292 0 1068000 -2318.1296 -2318.1296 26.585597 33.270304 12.659599 33.826888 -2318.1296 0 1068100 -2318.1296 -2318.1296 0.26334991 2.6903508 -1.1730506 -0.72725055 -2318.1296 0 1068200 -2318.1296 -2318.1296 0.048980914 0.087182632 0.12529863 -0.065538519 -2318.1296 0 1068300 -2318.1296 -2318.1296 0.045053568 0.047287101 0.081272361 0.0066012411 -2318.1296 0 1068400 -2318.1296 -2318.1296 0.0037131682 -8.5784967e-05 0.011726403 -0.00050111376 -2318.1296 0 1068500 -2318.1296 -2318.1296 0.0024561233 0.0015724575 0.0013477574 0.0044481549 -2318.1296 0 1068600 -2318.1296 -2318.1296 7.1783444e-07 4.6923401e-06 1.8082642e-06 -4.347101e-06 -2318.1296 0 1068628 -2318.1296 -2318.1296 1.3009452e-07 -5.6597055e-07 9.7520302e-07 -1.8948923e-08 -2318.1296 0 Loop time of 1.23167 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.10878335 -2318.12962123 -2318.12962123 Force two-norm initial, final = 9.15498 1.533e-09 Force max component initial, final = 8.18402 1.05327e-09 Final line search alpha, max atom move = 1 1.05327e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93936 | 0.93936 | 0.93936 | 0.0 | 76.27 Neigh | 0.14806 | 0.14806 | 0.14806 | 0.0 | 12.02 Comm | 0.045106 | 0.045106 | 0.045106 | 0.0 | 3.66 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.06 Other | | 0.0983 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 164 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 : 1068628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068628 -2317.7475 -2317.7475 1791.4076 -1229.8041 1597.5983 5006.4286 -2317.7475 0 1068700 -2317.7566 -2317.7566 6.3624367 -239.24664 -73.249443 331.58339 -2317.7566 0 1068800 -2317.7568 -2317.7568 -18.129105 -34.458524 18.222163 -38.150953 -2317.7568 0 1068900 -2317.7568 -2317.7568 0.92277397 2.0880932 3.3881606 -2.7079318 -2317.7568 0 1069000 -2317.7568 -2317.7568 -1.5332647 -1.1956771 -2.5548645 -0.8492526 -2317.7568 0 1069100 -2317.7568 -2317.7568 -1.3814351 -0.95603148 -2.0280327 -1.1602412 -2317.7568 0 1069200 -2317.7568 -2317.7568 -0.10181579 -0.23316434 -0.0085196766 -0.063763358 -2317.7568 0 1069234 -2317.7568 -2317.7568 0.13609657 0.23425501 0.16003115 0.014003551 -2317.7568 0 Loop time of 0.927385 on 1 procs for 606 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.74748889 -2317.75678481 -2317.75678481 Force two-norm initial, final = 6.05085 0.000356909 Force max component initial, final = 5.40735 0.000253053 Final line search alpha, max atom move = 1 0.000253053 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6773 | 0.6773 | 0.6773 | 0.0 | 73.03 Neigh | 0.13875 | 0.13875 | 0.13875 | 0.0 | 14.96 Comm | 0.036199 | 0.036199 | 0.036199 | 0.0 | 3.90 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.06 Other | | 0.07447 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 514.793 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069234 -2317.5834 -2317.5834 840.70876 -563.82473 775.29478 2310.6562 -2317.5834 0 1069300 -2317.5853 -2317.5853 -42.193264 206.75616 -147.39609 -185.93986 -2317.5853 0 1069400 -2317.5854 -2317.5854 5.1736574 9.5666835 1.9817845 3.9725042 -2317.5854 0 1069500 -2317.5854 -2317.5854 -1.1059715 -1.058782 -2.6390257 0.37989314 -2317.5854 0 1069600 -2317.5854 -2317.5854 -0.6393785 -0.31505237 -0.84463833 -0.75844479 -2317.5854 0 1069663 -2317.5854 -2317.5854 0.17912383 0.3530309 0.15088849 0.033452092 -2317.5854 0 Loop time of 0.678011 on 1 procs for 429 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.58335767 -2317.58537381 -2317.58537381 Force two-norm initial, final = 2.80415 0.000419025 Force max component initial, final = 2.496 0.000381376 Final line search alpha, max atom move = 1 0.000381376 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47802 | 0.47802 | 0.47802 | 0.0 | 70.50 Neigh | 0.11977 | 0.11977 | 0.11977 | 0.0 | 17.67 Comm | 0.027105 | 0.027105 | 0.027105 | 0.0 | 4.00 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.05 Other | | 0.05269 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069663 -2317.6186 -2317.6186 -147.13862 89.788939 -123.66286 -407.54193 -2317.6186 0 1069700 -2317.6187 -2317.6187 -26.793675 -62.69819 7.979731 -25.662567 -2317.6187 0 1069800 -2317.6187 -2317.6187 0.057533815 -2.0621506 0.87961023 1.3551418 -2317.6187 0 1069900 -2317.6187 -2317.6187 -0.7039932 -0.90456722 -0.30408443 -0.90332793 -2317.6187 0 1070000 -2317.6187 -2317.6187 -0.43608839 -0.23325693 -0.53087366 -0.54413457 -2317.6187 0 1070069 -2317.6187 -2317.6187 -0.064902351 0.0038512686 -0.15405305 -0.044505276 -2317.6187 0 Loop time of 0.576049 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 = -2317.61862919 -2317.61868851 -2317.61868851 Force two-norm initial, final = 0.486786 0.000177607 Force max component initial, final = 0.440257 0.000166418 Final line search alpha, max atom move = 1 0.000166418 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44652 | 0.44652 | 0.44652 | 0.0 | 77.51 Neigh | 0.057364 | 0.057364 | 0.057364 | 0.0 | 9.96 Comm | 0.021912 | 0.021912 | 0.021912 | 0.0 | 3.80 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.06 Other | | 0.04984 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59652 ave 59652 max 59652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59652 Ave neighs/atom = 514.241 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 : 1070069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070069 -2317.8529 -2317.8529 -1177.4083 598.02002 -989.53342 -3140.7115 -2317.8529 0 1070100 -2317.8561 -2317.8561 81.480661 155.07216 -85.167934 174.53775 -2317.8561 0 1070200 -2317.8565 -2317.8565 -31.1556 12.30915 -76.672021 -29.103929 -2317.8565 0 1070300 -2317.8565 -2317.8565 -2.7503044 -4.0903251 -1.6161825 -2.5444054 -2317.8565 0 1070400 -2317.8565 -2317.8565 0.52823558 1.0410538 0.089672325 0.45398057 -2317.8565 0 1070500 -2317.8565 -2317.8565 -0.10072137 0.17441627 -0.054634552 -0.42194583 -2317.8565 0 1070600 -2317.8565 -2317.8565 -0.063902273 -0.070380688 -0.046620042 -0.074706088 -2317.8565 0 1070692 -2317.8565 -2317.8565 -0.0013984748 -0.0014738827 -0.0022282947 -0.0004932471 -2317.8565 0 Loop time of 0.939046 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.85285011 -2317.85645903 -2317.85645903 Force two-norm initial, final = 3.74556 3.63588e-06 Force max component initial, final = 3.3928 2.40698e-06 Final line search alpha, max atom move = 1 2.40698e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68583 | 0.68583 | 0.68583 | 0.0 | 73.03 Neigh | 0.13974 | 0.13974 | 0.13974 | 0.0 | 14.88 Comm | 0.036636 | 0.036636 | 0.036636 | 0.0 | 3.90 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.06 Other | | 0.07618 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070692 -2318.2806 -2318.2806 -1922.7559 1382.0612 -1736.4296 -5413.8992 -2318.2806 0 1070700 -2318.2887 -2318.2887 -814.37498 -600.46988 -70.344833 -1772.3102 -2318.2887 0 1070800 -2318.2924 -2318.2924 -64.777329 -8.3420832 -128.49313 -57.496768 -2318.2924 0 1070900 -2318.2924 -2318.2924 -3.0772773 -6.2933082 -0.32116883 -2.617355 -2318.2924 0 1071000 -2318.2924 -2318.2924 -0.057779334 -0.24688601 -0.13537161 0.20891962 -2318.2924 0 1071057 -2318.2924 -2318.2924 0.01992517 0.026680162 0.0081161609 0.024979187 -2318.2924 0 Loop time of 0.611657 on 1 procs for 365 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.28058973 -2318.29239779 -2318.29239779 Force two-norm initial, final = 6.56306 6.81624e-05 Force max component initial, final = 5.84797 2.88142e-05 Final line search alpha, max atom move = 1 2.88142e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40026 | 0.40026 | 0.40026 | 0.0 | 65.44 Neigh | 0.1406 | 0.1406 | 0.1406 | 0.0 | 22.99 Comm | 0.025689 | 0.025689 | 0.025689 | 0.0 | 4.20 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.05 Other | | 0.04469 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 158 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071057 -2318.8867 -2318.8867 -2859.5805 1781.7268 -2580.5765 -7779.8918 -2318.8867 0 1071100 -2318.9095 -2318.9095 -634.35625 -643.67405 -33.096371 -1226.2983 -2318.9095 0 1071200 -2318.9103 -2318.9103 26.632734 42.803967 9.6096122 27.484622 -2318.9103 0 1071300 -2318.9103 -2318.9103 19.298491 19.778316 0.75393887 37.363219 -2318.9103 0 1071400 -2318.9104 -2318.9104 -0.73882744 0.85887514 -0.84135885 -2.2339986 -2318.9104 0 1071500 -2318.9104 -2318.9104 -1.2608463 0.62415594 -1.0988872 -3.3078075 -2318.9104 0 1071600 -2318.9104 -2318.9104 -0.26993672 -0.27648417 0.023995452 -0.55732145 -2318.9104 0 1071700 -2318.9104 -2318.9104 0.027414266 -0.31823484 0.45629742 -0.055819781 -2318.9104 0 1071800 -2318.9104 -2318.9104 0.013594152 -0.00334283 0.14053735 -0.096412063 -2318.9104 0 1071900 -2318.9104 -2318.9104 0.0012022839 0.00048804806 0.0025929669 0.00052583683 -2318.9104 0 1071993 -2318.9104 -2318.9104 -1.839776e-06 3.1357177e-05 -1.9688332e-05 -1.7188173e-05 -2318.9104 0 Loop time of 1.38088 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.88666128 -2318.91035067 -2318.91035067 Force two-norm initial, final = 9.39581 4.90343e-08 Force max component initial, final = 8.40254 3.38583e-08 Final line search alpha, max atom move = 1 3.38583e-08 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 74.65 Neigh | 0.18201 | 0.18201 | 0.18201 | 0.0 | 13.18 Comm | 0.053123 | 0.053123 | 0.053123 | 0.0 | 3.85 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.06 Other | | 0.1139 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 204 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071993 -2319.6419 -2319.6419 -3434.8427 2448.1875 -3330.1286 -9422.5869 -2319.6419 0 1072000 -2319.6663 -2319.6663 -232.48418 -695.94411 -511.8615 510.35308 -2319.6663 0 1072100 -2319.6774 -2319.6774 60.671204 -20.927488 88.347248 114.59385 -2319.6774 0 1072200 -2319.6778 -2319.6778 -1.4187867 -2.2042172 3.0470438 -5.0991866 -2319.6778 0 1072300 -2319.6778 -2319.6778 1.8776096 1.7231566 1.9389667 1.9707054 -2319.6778 0 1072400 -2319.6778 -2319.6778 -0.19901475 0.54325972 -0.50606863 -0.63423534 -2319.6778 0 1072500 -2319.6778 -2319.6778 0.0094344261 -0.1550051 -0.20728868 0.39059705 -2319.6778 0 1072600 -2319.6778 -2319.6778 0.0044558549 -0.1533065 0.12204545 0.044628614 -2319.6778 0 1072700 -2319.6778 -2319.6778 -0.083485223 0.22847172 -0.053030305 -0.42589708 -2319.6778 0 1072800 -2319.6778 -2319.6778 -1.9390234e-05 0.00035603243 6.4668168e-05 -0.0004788713 -2319.6778 0 1072899 -2319.6778 -2319.6778 9.1940338e-07 5.0212153e-06 8.5497281e-07 -3.117978e-06 -2319.6778 0 Loop time of 1.30626 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.64188483 -2319.67781426 -2319.67781426 Force two-norm initial, final = 11.5244 7.10038e-09 Force max component initial, final = 10.1748 5.42029e-09 Final line search alpha, max atom move = 1 5.42029e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99644 | 0.99644 | 0.99644 | 0.0 | 76.28 Neigh | 0.14864 | 0.14864 | 0.14864 | 0.0 | 11.38 Comm | 0.049669 | 0.049669 | 0.049669 | 0.0 | 3.80 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.06 Other | | 0.1105 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 167 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072899 -2320.4896 -2320.4896 -3868.0979 3012.0915 -4073.881 -10542.504 -2320.4896 0 1072900 -2320.492 -2320.492 1945.2507 3834.3042 1318.2247 683.22327 -2320.492 0 1073000 -2320.5342 -2320.5342 -222.26429 15.25486 -269.55007 -412.49765 -2320.5342 0 1073100 -2320.5345 -2320.5345 5.2897727 7.5851358 -1.3751922 9.6593745 -2320.5345 0 1073200 -2320.5345 -2320.5345 3.3135219 6.5372324 1.4793283 1.924005 -2320.5345 0 1073300 -2320.5345 -2320.5345 0.59822601 0.34407791 2.5481122 -1.097512 -2320.5345 0 1073400 -2320.5345 -2320.5345 -0.037891635 0.070031795 -0.055640286 -0.12806641 -2320.5345 0 1073440 -2320.5345 -2320.5345 0.0376769 0.064622001 -0.0011196201 0.04952832 -2320.5345 0 Loop time of 0.94262 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 = -2320.48964075 -2320.53448211 -2320.53448211 Force two-norm initial, final = 13.0764 0.000112773 Force max component initial, final = 11.3815 6.97375e-05 Final line search alpha, max atom move = 1 6.97375e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59483 | 0.59483 | 0.59483 | 0.0 | 63.10 Neigh | 0.24066 | 0.24066 | 0.24066 | 0.0 | 25.53 Comm | 0.040183 | 0.040183 | 0.040183 | 0.0 | 4.26 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.05 Other | | 0.06637 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 270 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073440 -2321.3342 -2321.3342 -3754.5924 3731.6411 -4705.0454 -10290.373 -2321.3342 0 1073500 -2321.3765 -2321.3765 -53.329629 74.635224 -90.985976 -143.63813 -2321.3765 0 1073600 -2321.3777 -2321.3777 -30.684671 -69.553558 59.041051 -81.541507 -2321.3777 0 1073700 -2321.3777 -2321.3777 1.1679852 -0.99980687 -2.2765059 6.7802684 -2321.3777 0 1073800 -2321.3777 -2321.3777 -0.12850863 -1.1332461 -0.22433186 0.97205209 -2321.3777 0 1073900 -2321.3777 -2321.3777 1.0514937 5.0596593 -4.2092989 2.3041206 -2321.3777 0 1074000 -2321.3777 -2321.3777 -0.15390186 -0.88306442 -4.1265066 4.5478654 -2321.3777 0 1074100 -2321.3777 -2321.3777 -0.0065543254 0.0039377724 -0.020990848 -0.002609901 -2321.3777 0 1074200 -2321.3777 -2321.3777 8.5448696e-07 1.4057487e-05 1.0184781e-05 -2.1678808e-05 -2321.3777 0 1074229 -2321.3777 -2321.3777 -2.3410012e-07 -5.4954186e-07 -5.4640069e-07 3.9364219e-07 -2321.3777 0 Loop time of 1.19971 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 = -2321.33421391 -2321.37773814 -2321.37773814 Force two-norm initial, final = 13.2858 1.23763e-09 Force max component initial, final = 11.1065 5.9287e-10 Final line search alpha, max atom move = 1 5.9287e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86997 | 0.86997 | 0.86997 | 0.0 | 72.52 Neigh | 0.18366 | 0.18366 | 0.18366 | 0.0 | 15.31 Comm | 0.047632 | 0.047632 | 0.047632 | 0.0 | 3.97 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.06 Other | | 0.09763 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 206 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074229 -2322.0193 -2322.0193 -2937.7178 4412.9709 -5149.3107 -8076.8135 -2322.0193 0 1074300 -2322.0468 -2322.0468 151.15677 251.3167 394.18073 -192.02711 -2322.0468 0 1074400 -2322.0474 -2322.0474 -15.657356 -36.717602 -2.6924243 -7.5620418 -2322.0474 0 1074500 -2322.0475 -2322.0475 -31.156821 -16.463111 -24.448525 -52.558827 -2322.0475 0 1074600 -2322.0475 -2322.0475 1.210067 0.85956432 1.520158 1.2504787 -2322.0475 0 1074700 -2322.0475 -2322.0475 -0.47739124 -0.5726549 -0.35542121 -0.5040976 -2322.0475 0 1074788 -2322.0475 -2322.0475 -0.25127736 -0.11738345 -0.46812842 -0.1683202 -2322.0475 0 Loop time of 0.932994 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.01930811 -2322.0474628 -2322.0474628 Force two-norm initial, final = 11.6917 0.000658026 Force max component initial, final = 8.71527 0.000505131 Final line search alpha, max atom move = 1 0.000505131 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61493 | 0.61493 | 0.61493 | 0.0 | 65.91 Neigh | 0.20928 | 0.20928 | 0.20928 | 0.0 | 22.43 Comm | 0.039243 | 0.039243 | 0.039243 | 0.0 | 4.21 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.05 Other | | 0.06897 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 234 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074788 -2322.3337 -2322.3337 -1274.5471 5058.0579 -5242.8621 -3638.837 -2322.3337 0 1074800 -2322.3394 -2322.3394 -234.51795 -293.45181 -602.97325 192.87122 -2322.3394 0 1074900 -2322.3405 -2322.3405 29.569843 77.07711 5.1338391 6.4985784 -2322.3405 0 1075000 -2322.3405 -2322.3405 0.93132292 -1.4547676 2.4312478 1.8174886 -2322.3405 0 1075100 -2322.3405 -2322.3405 -0.37382593 -0.67832175 -0.79147931 0.34832325 -2322.3405 0 1075200 -2322.3405 -2322.3405 -0.052189101 0.24301855 0.7886355 -1.1882213 -2322.3405 0 1075300 -2322.3405 -2322.3405 -0.26499287 -0.29614873 -0.13345058 -0.36537931 -2322.3405 0 1075400 -2322.3405 -2322.3405 0.19271358 0.19894995 0.16995625 0.20923454 -2322.3405 0 1075497 -2322.3405 -2322.3405 -0.0037610565 -0.026126587 0.020893139 -0.006049722 -2322.3405 0 Loop time of 1.03358 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.33370168 -2322.34046789 -2322.34046789 Force two-norm initial, final = 8.86915 3.69317e-05 Force max component initial, final = 5.65627 2.81774e-05 Final line search alpha, max atom move = 1 2.81774e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77096 | 0.77096 | 0.77096 | 0.0 | 74.59 Neigh | 0.13449 | 0.13449 | 0.13449 | 0.0 | 13.01 Comm | 0.040564 | 0.040564 | 0.040564 | 0.0 | 3.92 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.06 Other | | 0.08684 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 152 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075497 -2322.0654 -2322.0654 1294.8437 5439.6574 -4868.8146 3313.6884 -2322.0654 0 1075500 -2322.0672 -2322.0672 -562.77334 -2485.7492 -975.47074 1772.9 -2322.0672 0 1075600 -2322.0709 -2322.0709 3.1093244 165.32131 1.9596484 -157.95299 -2322.0709 0 1075700 -2322.0709 -2322.0709 -0.95147245 -2.8639284 -2.7484461 2.7579572 -2322.0709 0 1075800 -2322.0709 -2322.0709 1.8218556 2.6341277 2.6202009 0.21123807 -2322.0709 0 1075900 -2322.0709 -2322.0709 0.061559381 0.27171436 -0.30838144 0.22134523 -2322.0709 0 1075901 -2322.0709 -2322.0709 -0.001829675 0.071059862 0.0058064009 -0.082355288 -2322.0709 0 Loop time of 0.629456 on 1 procs for 404 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.06543564 -2322.07091813 -2322.07091813 Force two-norm initial, final = 8.71949 0.000126531 Force max component initial, final = 5.86813 8.88408e-05 Final line search alpha, max atom move = 1 8.88408e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44092 | 0.44092 | 0.44092 | 0.0 | 70.05 Neigh | 0.11333 | 0.11333 | 0.11333 | 0.0 | 18.00 Comm | 0.025495 | 0.025495 | 0.025495 | 0.0 | 4.05 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.05 Other | | 0.04928 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075901 -2321.1149 -2321.1149 4350.8907 5267.2122 -4069.4109 11854.871 -2321.1149 0 1076000 -2321.1678 -2321.1678 22.414829 53.186875 -174.52484 188.58246 -2321.1678 0 1076100 -2321.1681 -2321.1681 10.110966 -20.278187 38.056936 12.554149 -2321.1681 0 1076200 -2321.1681 -2321.1681 -1.2037774 -2.1344383 -3.0452423 1.5683483 -2321.1681 0 1076300 -2321.1681 -2321.1681 0.75917847 1.13517 0.48177847 0.66058693 -2321.1681 0 1076400 -2321.1681 -2321.1681 -1.2687102 -1.4657698 -1.2732136 -1.0671472 -2321.1681 0 1076500 -2321.1681 -2321.1681 -0.13224331 -0.46509553 0.19466977 -0.12630418 -2321.1681 0 1076600 -2321.1681 -2321.1681 -0.00052941944 0.0079206005 -0.0037193099 -0.005789549 -2321.1681 0 1076700 -2321.1681 -2321.1681 -4.0418223e-06 -2.41203e-06 -5.403887e-06 -4.3095498e-06 -2321.1681 0 1076756 -2321.1681 -2321.1681 -2.0940369e-07 4.7651921e-07 -7.3272925e-07 -3.7200102e-07 -2321.1681 0 Loop time of 1.25475 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.11494479 -2321.16809651 -2321.16809651 Force two-norm initial, final = 15.1929 1.0306e-09 Force max component initial, final = 12.7896 7.9085e-10 Final line search alpha, max atom move = 1 7.9085e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92932 | 0.92932 | 0.92932 | 0.0 | 74.06 Neigh | 0.17179 | 0.17179 | 0.17179 | 0.0 | 13.69 Comm | 0.04882 | 0.04882 | 0.04882 | 0.0 | 3.89 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.06 Other | | 0.1039 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 194 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076756 -2319.589 -2319.589 7198.1352 4557.0905 -2978.991 20016.306 -2319.589 0 1076800 -2319.7224 -2319.7224 -498.67797 -1145.8987 -355.96998 5.8347967 -2319.7224 0 1076900 -2319.729 -2319.729 167.15899 292.4865 50.440498 158.54997 -2319.729 0 1077000 -2319.7293 -2319.7293 -5.2151882 -5.9384151 -4.3717113 -5.3354384 -2319.7293 0 1077100 -2319.7294 -2319.7294 1.2795497 0.21765642 -1.199512 4.8205046 -2319.7294 0 1077200 -2319.7294 -2319.7294 -0.6999998 -0.65425102 -0.68547374 -0.76027464 -2319.7294 0 1077300 -2319.7294 -2319.7294 0.00062012722 0.001444843 0.00032422045 9.1318151e-05 -2319.7294 0 1077400 -2319.7294 -2319.7294 3.044465e-05 -4.3491164e-06 2.4270085e-05 7.1412983e-05 -2319.7294 0 1077500 -2319.7294 -2319.7294 -1.3659963e-07 -4.1050698e-07 8.2703883e-07 -8.2633074e-07 -2319.7294 0 1077527 -2319.7294 -2319.7294 7.6264242e-09 1.0807161e-07 2.3621866e-08 -1.088142e-07 -2319.7294 0 Loop time of 1.1572 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.58901942 -2319.72936465 -2319.72936465 Force two-norm initial, final = 23.3475 2.13756e-10 Force max component initial, final = 21.6 1.17411e-10 Final line search alpha, max atom move = 1 1.17411e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83984 | 0.83984 | 0.83984 | 0.0 | 72.58 Neigh | 0.17733 | 0.17733 | 0.17733 | 0.0 | 15.32 Comm | 0.045543 | 0.045543 | 0.045543 | 0.0 | 3.94 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.06 Other | | 0.09365 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 199 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077527 -2317.7399 -2317.7399 9162.3536 3353.7234 -1934.9423 26068.28 -2317.7399 0 1077600 -2317.9582 -2317.9582 -463.98149 -422.74502 397.04479 -1366.2442 -2317.9582 0 1077700 -2317.9617 -2317.9617 -36.831207 -31.688173 4.6120723 -83.41752 -2317.9617 0 1077800 -2317.9618 -2317.9618 -24.551111 -15.862318 -9.6541716 -48.136843 -2317.9618 0 1077900 -2317.9618 -2317.9618 0.95550601 -14.030458 16.05649 0.84048566 -2317.9618 0 1078000 -2317.9618 -2317.9618 -3.4519169 -0.38644424 -7.9272143 -2.0420923 -2317.9618 0 1078100 -2317.9618 -2317.9618 0.20404652 0.73803969 -0.26606213 0.14016201 -2317.9618 0 1078146 -2317.9618 -2317.9618 0.10202588 0.13993889 -0.042805414 0.20894417 -2317.9618 0 Loop time of 1.00111 on 1 procs for 619 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.73994338 -2317.96182244 -2317.96182244 Force two-norm initial, final = 29.688 0.000355988 Force max component initial, final = 28.1424 0.000225544 Final line search alpha, max atom move = 1 0.000225544 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67242 | 0.67242 | 0.67242 | 0.0 | 67.17 Neigh | 0.21111 | 0.21111 | 0.21111 | 0.0 | 21.09 Comm | 0.041356 | 0.041356 | 0.041356 | 0.0 | 4.13 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.05 Other | | 0.07561 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 238 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078146 -2315.818 -2315.818 9889.7418 2010.3374 -1124.9082 28783.796 -2315.818 0 1078200 -2316.0736 -2316.0736 -754.71622 -1188.0833 -2603.339 1527.2737 -2316.0736 0 1078300 -2316.0797 -2316.0797 -238.21709 -263.20018 -176.49637 -274.95471 -2316.0797 0 1078400 -2316.0797 -2316.0797 -57.496251 -28.560903 -32.653742 -111.27411 -2316.0797 0 1078500 -2316.0798 -2316.0798 -3.2804999 15.231 -10.217882 -14.854617 -2316.0798 0 1078600 -2316.0798 -2316.0798 0.14418246 -1.6492901 2.0114611 0.070376358 -2316.0798 0 1078700 -2316.0798 -2316.0798 0.024843213 0.036702758 0.024374421 0.01345246 -2316.0798 0 1078800 -2316.0798 -2316.0798 -2.7414954e-05 -0.00090967988 -0.00019191348 0.0010193485 -2316.0798 0 1078862 -2316.0798 -2316.0798 -0.00014525786 0.00079260833 0.00084251232 -0.0020708942 -2316.0798 0 Loop time of 1.17149 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.81804377 -2316.07978743 -2316.07978743 Force two-norm initial, final = 32.5396 2.56945e-06 Force max component initial, final = 31.0906 2.23665e-06 Final line search alpha, max atom move = 1 2.23665e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77695 | 0.77695 | 0.77695 | 0.0 | 66.32 Neigh | 0.25729 | 0.25729 | 0.25729 | 0.0 | 21.96 Comm | 0.048962 | 0.048962 | 0.048962 | 0.0 | 4.18 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.05 Other | | 0.0875 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 290 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078862 -2313.9817 -2313.9817 9758.9059 755.6531 -553.5861 29074.651 -2313.9817 0 1078900 -2314.2244 -2314.2244 997.56669 1568.2346 130.3345 1294.131 -2314.2244 0 1079000 -2314.2419 -2314.2419 438.71798 358.05687 820.37129 137.72578 -2314.2419 0 1079100 -2314.2422 -2314.2422 10.454455 6.8339208 10.021715 14.507729 -2314.2422 0 1079200 -2314.2422 -2314.2422 -1.710983 10.026074 -8.7115649 -6.4474581 -2314.2422 0 1079300 -2314.2422 -2314.2422 -0.67828782 -0.49392116 1.2577465 -2.7986888 -2314.2422 0 1079400 -2314.2422 -2314.2422 -0.19801196 -0.20661517 -0.19693117 -0.19048953 -2314.2422 0 1079500 -2314.2422 -2314.2422 0.02267759 -0.0046152257 -0.0019347917 0.074582786 -2314.2422 0 1079600 -2314.2422 -2314.2422 0.079056714 0.079776882 0.10286819 0.054525068 -2314.2422 0 1079700 -2314.2422 -2314.2422 -2.6768808e-05 4.2042527e-05 -3.2055001e-05 -9.0293949e-05 -2314.2422 0 1079800 -2314.2422 -2314.2422 5.1897912e-07 -2.0525703e-06 -2.6991721e-06 6.3086798e-06 -2314.2422 0 1079889 -2314.2422 -2314.2422 -8.9587753e-09 -2.1911926e-08 3.9052054e-08 -4.4016454e-08 -2314.2422 0 Loop time of 1.50375 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.98166378 -2314.24222902 -2314.24222902 Force two-norm initial, final = 32.763 9.43585e-11 Force max component initial, final = 31.4234 4.7569e-11 Final line search alpha, max atom move = 1 4.7569e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.113 | 1.113 | 1.113 | 0.0 | 74.01 Neigh | 0.2041 | 0.2041 | 0.2041 | 0.0 | 13.57 Comm | 0.059216 | 0.059216 | 0.059216 | 0.0 | 3.94 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.06 Other | | 0.1264 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 229 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079889 -2312.3139 -2312.3139 9105.1283 -51.866001 -198.6101 27565.861 -2312.3139 0 1079900 -2312.5017 -2312.5017 -1193.1542 -804.01886 -1563.5521 -1211.8915 -2312.5017 0 1080000 -2312.5409 -2312.5409 224.75828 -271.815 281.87572 664.21411 -2312.5409 0 1080100 -2312.545 -2312.545 15.271261 21.247727 21.828562 2.7374943 -2312.545 0 1080200 -2312.5451 -2312.5451 21.888101 19.920301 18.224969 27.519032 -2312.5451 0 1080300 -2312.5451 -2312.5451 -0.4666815 -1.8694188 0.52237897 -0.053004698 -2312.5451 0 1080400 -2312.5451 -2312.5451 -0.5234199 -1.4551567 -0.60395262 0.48884961 -2312.5451 0 1080500 -2312.5451 -2312.5451 0.14872708 0.2273539 -0.097296596 0.31612392 -2312.5451 0 1080600 -2312.5451 -2312.5451 -0.04498839 -0.046304173 -0.045266071 -0.043394927 -2312.5451 0 1080700 -2312.5451 -2312.5451 -0.037153848 -0.13074405 -0.13603491 0.15531742 -2312.5451 0 1080800 -2312.5451 -2312.5451 -0.00667331 -0.0081726127 0.00097216024 -0.012819477 -2312.5451 0 1080900 -2312.5451 -2312.5451 -0.00078771942 -0.0017261451 -0.0011973758 0.00056036263 -2312.5451 0 1081000 -2312.5451 -2312.5451 -5.5358651e-06 9.5118652e-05 -1.4844898e-05 -9.6881349e-05 -2312.5451 0 1081095 -2312.5451 -2312.5451 2.2290834e-07 -6.7803065e-07 6.1226075e-07 7.3449492e-07 -2312.5451 0 Loop time of 1.80294 on 1 procs for 1206 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.31388566 -2312.54512121 -2312.54512121 Force two-norm initial, final = 31.0293 1.27341e-09 Force max component initial, final = 29.8111 7.94286e-10 Final line search alpha, max atom move = 1 7.94286e-10 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3046 | 1.3046 | 1.3046 | 0.0 | 72.36 Neigh | 0.27614 | 0.27614 | 0.27614 | 0.0 | 15.32 Comm | 0.07231 | 0.07231 | 0.07231 | 0.0 | 4.01 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.06 Other | | 0.1486 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 311 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081095 -2310.8419 -2310.8419 8148.0249 -627.95429 -54.399297 25126.428 -2310.8419 0 1081100 -2310.9616 -2310.9616 -14950.967 -13764.85 -12601.396 -18486.656 -2310.9616 0 1081200 -2311.0324 -2311.0324 -437.98478 -1140.597 -473.58484 300.22748 -2311.0324 0 1081300 -2311.033 -2311.033 -17.146233 -4.3810393 -91.700854 44.643196 -2311.033 0 1081400 -2311.0331 -2311.0331 -1.6526827 -10.549524 2.6036772 2.9877985 -2311.0331 0 1081500 -2311.0331 -2311.0331 0.06926914 0.15728086 0.45560051 -0.40507396 -2311.0331 0 1081600 -2311.0331 -2311.0331 0.1301977 -0.58167164 0.92030485 0.0519599 -2311.0331 0 1081700 -2311.0331 -2311.0331 0.0983573 -0.089167083 0.20625099 0.177988 -2311.0331 0 1081800 -2311.0331 -2311.0331 7.3887086e-07 1.4737284e-05 -4.896936e-05 3.6448689e-05 -2311.0331 0 1081834 -2311.0331 -2311.0331 -0.0042357759 -0.0039949915 -0.0048970153 -0.0038153208 -2311.0331 0 Loop time of 1.23033 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.84189503 -2311.03308708 -2311.03308708 Force two-norm initial, final = 28.2695 8.0462e-06 Force max component initial, final = 27.1892 5.30171e-06 Final line search alpha, max atom move = 1 5.30171e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80987 | 0.80987 | 0.80987 | 0.0 | 65.83 Neigh | 0.27718 | 0.27718 | 0.27718 | 0.0 | 22.53 Comm | 0.050703 | 0.050703 | 0.050703 | 0.0 | 4.12 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.05 Other | | 0.09178 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 291 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081834 -2311.2619 -2311.2619 -1167.2369 -340.81774 341.85053 -3502.7436 -2311.2619 0 1081900 -2311.2661 -2311.2661 -292.00483 -408.26267 -214.21009 -253.54174 -2311.2661 0 1082000 -2311.2662 -2311.2662 1.5547286 -2.1836816 -1.1470809 7.9949482 -2311.2662 0 1082100 -2311.2662 -2311.2662 -3.5578516 -4.2798659 -0.18187524 -6.2118138 -2311.2662 0 1082200 -2311.2662 -2311.2662 0.69311087 0.060598129 1.7477864 0.27094814 -2311.2662 0 1082300 -2311.2662 -2311.2662 0.0053552177 0.055739277 -0.071883265 0.032209641 -2311.2662 0 1082385 -2311.2662 -2311.2662 0.00043837107 0.0019869765 -0.00065900878 -1.2854532e-05 -2311.2662 0 Loop time of 0.833883 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.26187493 -2311.26620628 -2311.26620628 Force two-norm initial, final = 3.97131 2.2748e-06 Force max component initial, final = 3.79244 2.15113e-06 Final line search alpha, max atom move = 1 2.15113e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60351 | 0.60351 | 0.60351 | 0.0 | 72.37 Neigh | 0.12821 | 0.12821 | 0.12821 | 0.0 | 15.37 Comm | 0.033217 | 0.033217 | 0.033217 | 0.0 | 3.98 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.06 Other | | 0.06839 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082385 -2309.8096 -2309.8096 7116.1406 -847.18903 107.93756 22087.673 -2309.8096 0 1082400 -2309.9349 -2309.9349 -1766.6047 5444.6336 -7196.375 -3548.0727 -2309.9349 0 1082500 -2309.9561 -2309.9561 411.81088 69.931949 -119.28789 1284.7886 -2309.9561 0 1082600 -2309.9573 -2309.9573 5.6501386 2.4326666 5.8756829 8.6420664 -2309.9573 0 1082700 -2309.9573 -2309.9573 2.2801391 2.1239423 1.8741521 2.8423228 -2309.9573 0 1082800 -2309.9573 -2309.9573 7.6550815 18.80863 -3.6958888 7.8525036 -2309.9573 0 1082900 -2309.9573 -2309.9573 -1.9034979 -3.0757131 -0.86970404 -1.7650766 -2309.9573 0 1083000 -2309.9573 -2309.9573 -0.02115716 -0.10288067 0.056236496 -0.016827302 -2309.9573 0 1083100 -2309.9573 -2309.9573 -0.032423935 -0.03523868 -0.036110379 -0.025922745 -2309.9573 0 1083200 -2309.9573 -2309.9573 -2.6141346e-06 -5.4385876e-05 5.3481792e-05 -6.93832e-06 -2309.9573 0 1083300 -2309.9573 -2309.9573 7.4573406e-08 1.5722956e-07 2.6632014e-08 3.9858646e-08 -2309.9573 0 1083316 -2309.9573 -2309.9573 -6.4132967e-08 -1.1599941e-08 -1.0735798e-07 -7.3440978e-08 -2309.9573 0 Loop time of 1.39473 on 1 procs for 931 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.80959658 -2309.95728673 -2309.95728673 Force two-norm initial, final = 24.8449 1.76546e-10 Force max component initial, final = 23.9123 1.16279e-10 Final line search alpha, max atom move = 1 1.16279e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0191 | 1.0191 | 1.0191 | 0.0 | 73.07 Neigh | 0.2052 | 0.2052 | 0.2052 | 0.0 | 14.71 Comm | 0.054971 | 0.054971 | 0.054971 | 0.0 | 3.94 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.06 Other | | 0.1144 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59535 ave 59535 max 59535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59535 Ave neighs/atom = 513.233 Neighbor list builds = 230 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083316 -2308.7398 -2308.7398 5946.5498 -1118.3825 121.78341 18836.249 -2308.7398 0 1083400 -2308.8466 -2308.8466 154.17083 237.2685 44.799872 180.44412 -2308.8466 0 1083500 -2308.8484 -2308.8484 15.216759 -11.697127 12.267087 45.080316 -2308.8484 0 1083600 -2308.8485 -2308.8485 13.279328 23.481076 2.8561981 13.500711 -2308.8485 0 1083700 -2308.8485 -2308.8485 31.505067 45.604937 29.67904 19.231224 -2308.8485 0 1083800 -2308.8485 -2308.8485 0.69091281 3.224813 0.90251018 -2.0545847 -2308.8485 0 1083900 -2308.8485 -2308.8485 -0.030047572 -0.27372288 0.1633606 0.020219572 -2308.8485 0 1083959 -2308.8485 -2308.8485 -0.44160228 -1.0216191 0.019405061 -0.32259275 -2308.8485 0 Loop time of 1.04003 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.73977173 -2308.84848793 -2308.84848793 Force two-norm initial, final = 21.2053 0.00126025 Force max component initial, final = 20.4026 0.00110712 Final line search alpha, max atom move = 1 0.00110712 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70393 | 0.70393 | 0.70393 | 0.0 | 67.68 Neigh | 0.21412 | 0.21412 | 0.21412 | 0.0 | 20.59 Comm | 0.042533 | 0.042533 | 0.042533 | 0.0 | 4.09 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.05 Other | | 0.07877 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 238 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083959 -2307.8586 -2307.8586 4902.4742 -1141.4827 203.35239 15645.553 -2307.8586 0 1084000 -2307.93 -2307.93 1376.0854 2794.3 605.93471 728.02166 -2307.93 0 1084100 -2307.9343 -2307.9343 -30.141471 -20.840626 163.06681 -232.6506 -2307.9343 0 1084200 -2307.9344 -2307.9344 20.873001 35.609467 -1.1089443 28.118481 -2307.9344 0 1084300 -2307.9344 -2307.9344 -1.3474931 -1.8326157 -3.8943722 1.6845088 -2307.9344 0 1084400 -2307.9344 -2307.9344 -3.1577123 -5.2239399 -2.048295 -2.2009018 -2307.9344 0 1084469 -2307.9344 -2307.9344 0.12559416 0.14347869 0.063603328 0.16970046 -2307.9344 0 Loop time of 0.835836 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 = -2307.85864282 -2307.93441502 -2307.93441502 Force two-norm initial, final = 17.6234 0.000260154 Force max component initial, final = 16.954 0.000183893 Final line search alpha, max atom move = 1 0.000183893 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55931 | 0.55931 | 0.55931 | 0.0 | 66.92 Neigh | 0.17921 | 0.17921 | 0.17921 | 0.0 | 21.44 Comm | 0.034275 | 0.034275 | 0.034275 | 0.0 | 4.10 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.05 Other | | 0.06248 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 200 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084469 -2307.157 -2307.157 3903.0917 -974.60407 161.943 12521.936 -2307.157 0 1084500 -2307.2023 -2307.2023 -567.34805 -1057.2573 -112.33265 -532.45417 -2307.2023 0 1084600 -2307.206 -2307.206 36.851522 61.703386 12.572109 36.27907 -2307.206 0 1084700 -2307.2061 -2307.2061 -12.394046 -11.489 -10.88351 -14.809628 -2307.2061 0 1084800 -2307.2062 -2307.2062 1.5539326 2.0002962 1.6797863 0.98171542 -2307.2062 0 1084900 -2307.2062 -2307.2062 -2.5957573 0.30235648 -1.0529097 -7.0367186 -2307.2062 0 1085000 -2307.2062 -2307.2062 0.08439436 -0.14979841 0.18963356 0.21334793 -2307.2062 0 1085100 -2307.2062 -2307.2062 -0.039613134 -0.015417671 -0.022515805 -0.080905925 -2307.2062 0 1085200 -2307.2062 -2307.2062 -0.0012783261 0.00061015953 -0.0033813561 -0.0010637817 -2307.2062 0 1085238 -2307.2062 -2307.2062 -0.00015582179 0.00017954993 0.00085565057 -0.0015026659 -2307.2062 0 Loop time of 1.15583 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.15703585 -2307.20615351 -2307.20615351 Force two-norm initial, final = 14.1049 1.8917e-06 Force max component initial, final = 13.5743 1.62896e-06 Final line search alpha, max atom move = 1 1.62896e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84247 | 0.84247 | 0.84247 | 0.0 | 72.89 Neigh | 0.1737 | 0.1737 | 0.1737 | 0.0 | 15.03 Comm | 0.045301 | 0.045301 | 0.045301 | 0.0 | 3.92 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.06 Other | | 0.09356 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 194 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085238 -2306.6273 -2306.6273 2811.7022 -969.87664 66.857906 9338.1254 -2306.6273 0 1085300 -2306.6547 -2306.6547 127.78804 -1053.5808 781.89454 655.05035 -2306.6547 0 1085400 -2306.6555 -2306.6555 -64.176854 -24.957465 -38.444782 -129.12831 -2306.6555 0 1085500 -2306.6555 -2306.6555 -3.5070678 -5.000559 4.0084346 -9.5290789 -2306.6555 0 1085600 -2306.6555 -2306.6555 -0.42254337 2.1127491 0.13358553 -3.5139647 -2306.6555 0 1085700 -2306.6555 -2306.6555 2.3152733 10.51636 7.977392 -11.547932 -2306.6555 0 1085800 -2306.6555 -2306.6555 -0.76217837 -0.34697545 1.2026275 -3.1421871 -2306.6555 0 1085900 -2306.6555 -2306.6555 -0.32184583 0.26054342 -0.099990018 -1.1260909 -2306.6555 0 1086000 -2306.6555 -2306.6555 0.027527749 0.11393134 -0.023048157 -0.0082999369 -2306.6555 0 1086100 -2306.6555 -2306.6555 -0.00056411062 0.00038228389 -0.00066828626 -0.0014063295 -2306.6555 0 1086200 -2306.6555 -2306.6555 -7.7796889e-07 -7.2342539e-06 -2.2545907e-06 7.1549379e-06 -2306.6555 0 1086300 -2306.6555 -2306.6555 2.9595712e-08 -2.7356751e-08 1.9732111e-07 -8.1177225e-08 -2306.6555 0 1086361 -2306.6555 -2306.6555 -5.2943233e-08 1.3305015e-08 -7.9264125e-08 -9.2870589e-08 -2306.6555 0 Loop time of 1.63145 on 1 procs for 1123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.62730611 -2306.65549218 -2306.65549218 Force two-norm initial, final = 10.547 2.82968e-10 Force max component initial, final = 10.126 1.00707e-10 Final line search alpha, max atom move = 1 1.00707e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2299 | 1.2299 | 1.2299 | 0.0 | 75.39 Neigh | 0.20166 | 0.20166 | 0.20166 | 0.0 | 12.36 Comm | 0.062261 | 0.062261 | 0.062261 | 0.0 | 3.82 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.06 Other | | 0.1365 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 224 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 : 1086361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086361 -2306.2613 -2306.2613 1960.9475 -620.38144 7.6139291 6495.6101 -2306.2613 0 1086400 -2306.2741 -2306.2741 -1340.2969 -1385.6851 -1262.3199 -1372.8856 -2306.2741 0 1086500 -2306.275 -2306.275 -101.83276 -169.598 -75.803045 -60.097234 -2306.275 0 1086600 -2306.275 -2306.275 -1.737302 -3.5524028 -1.667931 0.0084278781 -2306.275 0 1086700 -2306.275 -2306.275 -3.2670835 -6.3829389 -7.0271704 3.6088588 -2306.275 0 1086800 -2306.275 -2306.275 -1.6227742 3.3834371 -4.4093643 -3.8423954 -2306.275 0 1086900 -2306.275 -2306.275 0.29995501 -1.2421226 1.3581214 0.78386625 -2306.275 0 1087000 -2306.275 -2306.275 0.35696062 0.12899924 1.0904424 -0.14855977 -2306.275 0 1087100 -2306.275 -2306.275 0.069022992 0.019196423 0.39271759 -0.20484503 -2306.275 0 1087200 -2306.275 -2306.275 -0.0035012344 -0.050684789 -0.006136651 0.046317737 -2306.275 0 1087300 -2306.275 -2306.275 8.3998371e-05 4.8385977e-05 5.1935886e-05 0.00015167325 -2306.275 0 1087400 -2306.275 -2306.275 -3.8733379e-06 -3.6952206e-06 1.7713606e-05 -2.5638399e-05 -2306.275 0 1087485 -2306.275 -2306.275 -8.3279897e-09 -3.5405034e-08 9.6552076e-08 -8.6131011e-08 -2306.275 0 Loop time of 1.58175 on 1 procs for 1124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.26134164 -2306.27498983 -2306.27498983 Force two-norm initial, final = 7.32559 2.18413e-10 Force max component initial, final = 7.0453 1.04738e-10 Final line search alpha, max atom move = 1 1.04738e-10 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2323 | 1.2323 | 1.2323 | 0.0 | 77.91 Neigh | 0.15088 | 0.15088 | 0.15088 | 0.0 | 9.54 Comm | 0.059728 | 0.059728 | 0.059728 | 0.0 | 3.78 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.06 Other | | 0.1377 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087485 -2306.0535 -2306.0535 1100.9846 -354.6422 44.690867 3612.905 -2306.0535 0 1087500 -2306.0571 -2306.0571 -309.82523 1033.4813 -1226.6252 -736.33182 -2306.0571 0 1087600 -2306.0579 -2306.0579 -36.466541 -5.473651 -134.33477 30.408796 -2306.0579 0 1087700 -2306.0579 -2306.0579 -0.11568196 1.8513445 -2.1352292 -0.06316113 -2306.0579 0 1087800 -2306.0579 -2306.0579 -9.5194981 -10.25944 -5.5035337 -12.795521 -2306.0579 0 1087900 -2306.0579 -2306.0579 -0.062272416 0.68368596 -0.085121315 -0.78538189 -2306.0579 0 1088000 -2306.0579 -2306.0579 0.13314502 0.16825612 0.1216048 0.10957412 -2306.0579 0 1088100 -2306.0579 -2306.0579 -0.054363778 -0.11436778 -0.078197192 0.029473635 -2306.0579 0 1088200 -2306.0579 -2306.0579 0.08110802 -0.19820797 0.24293623 0.1985958 -2306.0579 0 1088217 -2306.0579 -2306.0579 0.0038820497 -0.016665107 0.015252095 0.013059162 -2306.0579 0 Loop time of 1.07251 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 = -2306.05353653 -2306.05792997 -2306.05792997 Force two-norm initial, final = 4.07973 4.70621e-05 Force max component initial, final = 3.91928 1.80802e-05 Final line search alpha, max atom move = 1 1.80802e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80272 | 0.80272 | 0.80272 | 0.0 | 74.84 Neigh | 0.13692 | 0.13692 | 0.13692 | 0.0 | 12.77 Comm | 0.04195 | 0.04195 | 0.04195 | 0.0 | 3.91 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.06 Other | | 0.09015 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 152 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 : 1088217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088217 -2306.0022 -2306.0022 375.58816 80.907913 75.09545 970.76111 -2306.0022 0 1088300 -2306.0025 -2306.0025 -1.8096397 2.6521248 -0.17178312 -7.9092609 -2306.0025 0 1088400 -2306.0025 -2306.0025 0.22071672 -1.2272099 0.19589144 1.6934686 -2306.0025 0 1088500 -2306.0025 -2306.0025 -0.0041811765 0.12230208 0.093842934 -0.22868854 -2306.0025 0 1088594 -2306.0025 -2306.0025 -0.0003778647 0.001890404 -0.0054303236 0.0024063255 -2306.0025 0 Loop time of 0.573745 on 1 procs for 377 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.00216116 -2306.00247257 -2306.00247257 Force two-norm initial, final = 1.09577 2.26119e-05 Force max component initial, final = 1.05318 6.50792e-06 Final line search alpha, max atom move = 1 6.50792e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42047 | 0.42047 | 0.42047 | 0.0 | 73.29 Neigh | 0.083866 | 0.083866 | 0.083866 | 0.0 | 14.62 Comm | 0.022376 | 0.022376 | 0.022376 | 0.0 | 3.90 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.05 Other | | 0.04666 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59497 ave 59497 max 59497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59497 Ave neighs/atom = 512.905 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 : 1088594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088594 -2306.1066 -2306.1066 -515.51696 163.52082 -54.517764 -1655.5539 -2306.1066 0 1088600 -2306.1073 -2306.1073 -301.64681 -213.28841 -552.9744 -138.67763 -2306.1073 0 1088700 -2306.1076 -2306.1076 -22.823895 -10.294806 -15.38918 -42.787699 -2306.1076 0 1088800 -2306.1076 -2306.1076 -1.7210831 -2.6193634 0.046837015 -2.590723 -2306.1076 0 1088900 -2306.1076 -2306.1076 -0.76722528 -2.9089512 -0.069767893 0.67704321 -2306.1076 0 1089000 -2306.1076 -2306.1076 -0.065771202 -0.058671382 -0.066001438 -0.072640785 -2306.1076 0 1089100 -2306.1076 -2306.1076 -0.1973456 -0.21772958 -0.084536663 -0.28977057 -2306.1076 0 1089200 -2306.1076 -2306.1076 -0.018736859 -0.026309059 0.0014669703 -0.031368489 -2306.1076 0 1089300 -2306.1076 -2306.1076 0.02377438 0.02266282 0.027526825 0.021133496 -2306.1076 0 1089400 -2306.1076 -2306.1076 -1.3416073e-05 -6.1148581e-05 -3.0531097e-05 5.1431459e-05 -2306.1076 0 1089500 -2306.1076 -2306.1076 2.9494427e-08 4.15776e-08 8.6768649e-09 3.8228817e-08 -2306.1076 0 1089549 -2306.1076 -2306.1076 -3.9246818e-08 -3.9474698e-08 -3.7683502e-08 -4.0582253e-08 -2306.1076 0 Loop time of 1.37818 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 = -2306.10659771 -2306.10758236 -2306.10758236 Force two-norm initial, final = 1.87287 9.08806e-11 Force max component initial, final = 1.79617 4.40291e-11 Final line search alpha, max atom move = 1 4.40291e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0833 | 1.0833 | 1.0833 | 0.0 | 78.60 Neigh | 0.12642 | 0.12642 | 0.12642 | 0.0 | 9.17 Comm | 0.050822 | 0.050822 | 0.050822 | 0.0 | 3.69 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.06 Other | | 0.1166 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59519 Ave neighs/atom = 513.095 Neighbor list builds = 140 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 : 1089549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089549 -2306.3667 -2306.3667 -1335.0675 384.96571 -63.718246 -4326.45 -2306.3667 0 1089600 -2306.3728 -2306.3728 -40.504381 140.61721 -59.795945 -202.33441 -2306.3728 0 1089700 -2306.3732 -2306.3732 -26.374125 -66.529449 -11.990448 -0.60247819 -2306.3732 0 1089800 -2306.3732 -2306.3732 27.933273 19.346462 37.198136 27.255219 -2306.3732 0 1089900 -2306.3732 -2306.3732 2.5164176 3.5060136 2.9884732 1.0547659 -2306.3732 0 1090000 -2306.3732 -2306.3732 0.3773469 0.32809515 0.11373809 0.69020747 -2306.3732 0 1090100 -2306.3732 -2306.3732 0.087156858 0.1686855 -0.04940003 0.14218511 -2306.3732 0 1090200 -2306.3732 -2306.3732 0.099985005 0.083188402 0.13529771 0.081468901 -2306.3732 0 1090300 -2306.3732 -2306.3732 -0.015250481 -0.068869832 0.015841983 0.0072764058 -2306.3732 0 1090400 -2306.3732 -2306.3732 -4.9466554e-05 -6.736754e-05 -5.5271954e-05 -2.5760168e-05 -2306.3732 0 1090500 -2306.3732 -2306.3732 6.1059414e-08 6.9345665e-07 -1.0834357e-06 5.7315727e-07 -2306.3732 0 1090565 -2306.3732 -2306.3732 2.9363156e-07 4.0303873e-07 1.9423511e-07 2.8362083e-07 -2306.3732 0 Loop time of 1.4813 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.36672301 -2306.37319926 -2306.37319926 Force two-norm initial, final = 4.87536 6.13721e-10 Force max component initial, final = 4.69371 4.37197e-10 Final line search alpha, max atom move = 1 4.37197e-10 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1329 | 1.1329 | 1.1329 | 0.0 | 76.48 Neigh | 0.1685 | 0.1685 | 0.1685 | 0.0 | 11.38 Comm | 0.055528 | 0.055528 | 0.055528 | 0.0 | 3.75 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.06 Other | | 0.1232 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 186 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090565 -2306.7869 -2306.7869 -2129.3476 542.88235 -54.201819 -6876.7232 -2306.7869 0 1090600 -2306.8022 -2306.8022 -42.550621 -96.471707 31.696389 -62.876546 -2306.8022 0 1090700 -2306.8035 -2306.8035 -134.92409 -291.87425 5.1061527 -118.00419 -2306.8035 0 1090800 -2306.8036 -2306.8036 1.563417 -0.45080304 1.8442568 3.2967972 -2306.8036 0 1090900 -2306.8036 -2306.8036 -2.6637652 -4.739561 -1.0853615 -2.1663732 -2306.8036 0 1090988 -2306.8036 -2306.8036 0.00058099194 -0.0050736647 0.0093747771 -0.0025581366 -2306.8036 0 Loop time of 0.715675 on 1 procs for 423 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.78687776 -2306.80357257 -2306.80357257 Force two-norm initial, final = 7.74332 4.72379e-05 Force max component initial, final = 7.4596 1.01677e-05 Final line search alpha, max atom move = 1 1.01677e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47696 | 0.47696 | 0.47696 | 0.0 | 66.65 Neigh | 0.15624 | 0.15624 | 0.15624 | 0.0 | 21.83 Comm | 0.029253 | 0.029253 | 0.029253 | 0.0 | 4.09 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.05 Other | | 0.05278 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59431 ave 59431 max 59431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59431 Ave neighs/atom = 512.336 Neighbor list builds = 172 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090988 -2307.3738 -2307.3738 -2922.4564 765.33072 -144.67619 -9388.0238 -2307.3738 0 1091000 -2307.399 -2307.399 441.98114 67.181568 635.94733 622.81454 -2307.399 0 1091100 -2307.4054 -2307.4054 -21.147865 -30.405954 -20.152312 -12.885328 -2307.4054 0 1091200 -2307.4055 -2307.4055 -0.45123996 -2.3902198 -7.654006 8.6905059 -2307.4055 0 1091300 -2307.4055 -2307.4055 -5.3578303 13.673854 -13.327798 -16.419548 -2307.4055 0 1091400 -2307.4055 -2307.4055 0.74686207 0.75034318 1.1217834 0.36845967 -2307.4055 0 1091500 -2307.4055 -2307.4055 -0.54952045 -0.57795637 -1.0513468 -0.019258187 -2307.4055 0 1091565 -2307.4055 -2307.4055 -0.070987126 0.12692819 -0.076393584 -0.26349599 -2307.4055 0 Loop time of 0.934157 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.37376652 -2307.40553076 -2307.40553076 Force two-norm initial, final = 10.5752 0.000343684 Force max component initial, final = 10.1819 0.000285775 Final line search alpha, max atom move = 1 0.000285775 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64267 | 0.64267 | 0.64267 | 0.0 | 68.80 Neigh | 0.18288 | 0.18288 | 0.18288 | 0.0 | 19.58 Comm | 0.037578 | 0.037578 | 0.037578 | 0.0 | 4.02 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.06 Other | | 0.0704 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59415 ave 59415 max 59415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59415 Ave neighs/atom = 512.198 Neighbor list builds = 202 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091565 -2308.1356 -2308.1356 -3665.8837 916.02389 -129.43195 -11784.243 -2308.1356 0 1091600 -2308.1826 -2308.1826 -183.67955 -1312.5295 -33.929912 795.42081 -2308.1826 0 1091700 -2308.187 -2308.187 -64.529237 -55.469445 -16.593728 -121.52454 -2308.187 0 1091800 -2308.1872 -2308.1872 -18.48755 -43.783112 -16.908561 5.2290245 -2308.1872 0 1091900 -2308.1872 -2308.1872 8.9766331 20.02173 12.442588 -5.5344187 -2308.1872 0 1092000 -2308.1872 -2308.1872 -0.67088493 0.24115822 -2.1994753 -0.05433775 -2308.1872 0 1092100 -2308.1872 -2308.1872 0.61439485 1.0372023 0.041672807 0.76430947 -2308.1872 0 1092200 -2308.1872 -2308.1872 0.24839425 0.37562946 0.26211059 0.1074427 -2308.1872 0 1092300 -2308.1872 -2308.1872 -0.0039217743 -0.012244196 -0.00081085327 0.0012897259 -2308.1872 0 1092400 -2308.1872 -2308.1872 0.0021404857 0.0019922212 0.0016748768 0.0027543592 -2308.1872 0 1092500 -2308.1872 -2308.1872 6.6972847e-05 -0.00030130858 0.00098960209 -0.00048737496 -2308.1872 0 1092600 -2308.1872 -2308.1872 1.6384823e-05 -3.677205e-05 5.7460021e-05 2.8466496e-05 -2308.1872 0 1092700 -2308.1872 -2308.1872 -3.2588307e-08 -4.2664708e-08 -5.7835794e-08 2.7355822e-09 -2308.1872 0 1092737 -2308.1872 -2308.1872 -1.1782071e-07 -1.0988742e-07 -3.2243518e-07 7.8860468e-08 -2308.1872 0 Loop time of 1.76272 on 1 procs for 1172 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.13563244 -2308.18717513 -2308.18717513 Force two-norm initial, final = 13.2772 4.10718e-10 Force max component initial, final = 12.7774 3.49508e-10 Final line search alpha, max atom move = 1 3.49508e-10 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3093 | 1.3093 | 1.3093 | 0.0 | 74.28 Neigh | 0.24182 | 0.24182 | 0.24182 | 0.0 | 13.72 Comm | 0.067317 | 0.067317 | 0.067317 | 0.0 | 3.82 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.06 Other | | 0.143 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59415 ave 59415 max 59415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59415 Ave neighs/atom = 512.198 Neighbor list builds = 266 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092737 -2309.0807 -2309.0807 -4530.3687 882.50395 -192.79233 -14280.818 -2309.0807 0 1092800 -2309.155 -2309.155 -191.03768 -59.418079 -14.144505 -499.55045 -2309.155 0 1092900 -2309.1571 -2309.1571 13.272467 329.22088 -147.37956 -142.02392 -2309.1571 0 1093000 -2309.1575 -2309.1575 -21.079182 -11.305613 -12.367531 -39.5644 -2309.1575 0 1093100 -2309.1575 -2309.1575 -1.2471588 9.7402377 -0.67055417 -12.81116 -2309.1575 0 1093200 -2309.1575 -2309.1575 2.134093 2.1198766 2.1982738 2.0841287 -2309.1575 0 1093265 -2309.1575 -2309.1575 -0.6564733 -0.25470456 -0.55146984 -1.1632455 -2309.1575 0 Loop time of 0.97757 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.08073212 -2309.15749965 -2309.15749965 Force two-norm initial, final = 16.0712 0.00175844 Force max component initial, final = 15.4794 0.00126087 Final line search alpha, max atom move = 1 0.00126087 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59107 | 0.59107 | 0.59107 | 0.0 | 60.46 Neigh | 0.27831 | 0.27831 | 0.27831 | 0.0 | 28.47 Comm | 0.042123 | 0.042123 | 0.042123 | 0.0 | 4.31 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.05 Other | | 0.06551 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59479 ave 59479 max 59479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59479 Ave neighs/atom = 512.75 Neighbor list builds = 308 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093265 -2310.2175 -2310.2175 -5303.0867 860.7951 -161.66246 -16608.393 -2310.2175 0 1093300 -2310.3169 -2310.3169 -559.09128 -124.58143 -51.40032 -1501.2921 -2310.3169 0 1093400 -2310.3236 -2310.3236 -351.96607 -555.71123 -265.8733 -234.31367 -2310.3236 0 1093500 -2310.3238 -2310.3238 7.1010287 14.461076 -1.4026095 8.2446192 -2310.3238 0 1093600 -2310.3238 -2310.3238 -37.695345 -39.66421 -47.2932 -26.128627 -2310.3238 0 1093700 -2310.3238 -2310.3238 -0.29557579 -0.44229169 -0.21208608 -0.2323496 -2310.3238 0 1093800 -2310.3238 -2310.3238 -0.012689276 0.065119113 -0.048450333 -0.054736609 -2310.3238 0 1093900 -2310.3238 -2310.3238 -0.023547813 -0.082135232 0.01762937 -0.0061375787 -2310.3238 0 1094000 -2310.3238 -2310.3238 -0.0011915611 -0.001782307 -0.0027327571 0.00094038083 -2310.3238 0 1094100 -2310.3238 -2310.3238 -1.7520793e-07 -1.0518151e-06 2.1482073e-06 -1.622016e-06 -2310.3238 0 1094133 -2310.3238 -2310.3238 8.2957234e-08 9.6635156e-07 -5.0446526e-07 -2.130146e-07 -2310.3238 0 Loop time of 1.36458 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.21751255 -2310.32384062 -2310.32384062 Force two-norm initial, final = 18.6852 5.79434e-09 Force max component initial, final = 17.9952 1.46306e-09 Final line search alpha, max atom move = 1 1.46306e-09 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97129 | 0.97129 | 0.97129 | 0.0 | 71.18 Neigh | 0.23102 | 0.23102 | 0.23102 | 0.0 | 16.93 Comm | 0.054289 | 0.054289 | 0.054289 | 0.0 | 3.98 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.05 Other | | 0.1071 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 254 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094133 -2311.5505 -2311.5505 -6100.8962 648.93222 -153.45516 -18798.166 -2311.5505 0 1094200 -2311.6859 -2311.6859 -927.70671 -825.08113 -278.23063 -1679.8084 -2311.6859 0 1094300 -2311.6897 -2311.6897 -66.264796 -52.817463 -263.42129 117.44436 -2311.6897 0 1094400 -2311.6899 -2311.6899 0.017008959 -5.5495633 -1.2239708 6.824561 -2311.6899 0 1094500 -2311.6899 -2311.6899 -6.7283559 4.8382973 -26.431479 1.4081138 -2311.6899 0 1094600 -2311.6899 -2311.6899 -2.2177059 -3.5819464 -2.3035775 -0.76759398 -2311.6899 0 1094700 -2311.6899 -2311.6899 -0.98623221 -1.915853 -1.0528222 0.0099786028 -2311.6899 0 1094790 -2311.6899 -2311.6899 -0.17216724 -0.021520803 -0.24811526 -0.24686567 -2311.6899 0 Loop time of 1.14824 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.55046149 -2311.68986961 -2311.68986961 Force two-norm initial, final = 21.1402 0.000629327 Force max component initial, final = 20.3584 0.000268583 Final line search alpha, max atom move = 1 0.000268583 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73576 | 0.73576 | 0.73576 | 0.0 | 64.08 Neigh | 0.28157 | 0.28157 | 0.28157 | 0.0 | 24.52 Comm | 0.048498 | 0.048498 | 0.048498 | 0.0 | 4.22 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.05 Other | | 0.08176 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 313 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094790 -2313.0772 -2313.0772 -6716.8795 460.69292 22.308801 -20633.64 -2313.0772 0 1094800 -2313.2084 -2313.2084 -7818.3142 -15494.578 -3170.7836 -4789.5811 -2313.2084 0 1094900 -2313.2483 -2313.2483 256.38991 99.36229 287.38809 382.41934 -2313.2483 0 1095000 -2313.2492 -2313.2492 14.661132 5.8954818 24.652875 13.435038 -2313.2492 0 1095100 -2313.2492 -2313.2492 89.663509 51.344601 144.77658 72.869345 -2313.2492 0 1095200 -2313.2492 -2313.2492 2.2192045 5.309208 3.9572955 -2.6088901 -2313.2492 0 1095300 -2313.2492 -2313.2492 -8.2123925 -2.3128209 -10.356846 -11.96751 -2313.2492 0 1095400 -2313.2492 -2313.2492 -0.020887302 -1.0258576 0.9356963 0.027499391 -2313.2492 0 1095500 -2313.2492 -2313.2492 -0.12797767 -0.12164442 -0.15552126 -0.10676731 -2313.2492 0 1095600 -2313.2492 -2313.2492 -0.0028329784 -0.0011998127 -0.0036325878 -0.0036665346 -2313.2492 0 1095700 -2313.2492 -2313.2492 -2.8735378e-06 0.00011580186 -2.1728602e-05 -0.00010269387 -2313.2492 0 1095800 -2313.2492 -2313.2492 2.1208605e-06 3.2547231e-06 2.8496331e-07 2.8228952e-06 -2313.2492 0 1095818 -2313.2492 -2313.2492 -2.9255108e-08 -3.1975536e-07 -1.3939241e-07 3.7138245e-07 -2313.2492 0 Loop time of 1.53655 on 1 procs for 1028 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.07717919 -2313.2492156 -2313.2492156 Force two-norm initial, final = 23.2089 9.55725e-10 Force max component initial, final = 22.3345 4.02009e-10 Final line search alpha, max atom move = 1 4.02009e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1522 | 1.1522 | 1.1522 | 0.0 | 74.99 Neigh | 0.19798 | 0.19798 | 0.19798 | 0.0 | 12.88 Comm | 0.05895 | 0.05895 | 0.05895 | 0.0 | 3.84 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.06 Other | | 0.1263 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 220 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095818 -2314.7693 -2314.7693 -7371.0639 -113.01248 68.03072 -22068.21 -2314.7693 0 1095900 -2314.9663 -2314.9663 -137.36302 81.903779 -59.05455 -434.9383 -2314.9663 0 1096000 -2314.9704 -2314.9704 -8.5509793 19.496067 -20.482146 -24.666859 -2314.9704 0 1096100 -2314.9704 -2314.9704 -4.5105594 -6.0054742 -1.9055574 -5.6206465 -2314.9704 0 1096200 -2314.9704 -2314.9704 1.2739677 1.3946003 1.4114777 1.0158251 -2314.9704 0 1096300 -2314.9704 -2314.9704 -0.21704418 0.052978995 -0.068734903 -0.63537663 -2314.9704 0 1096400 -2314.9704 -2314.9704 -0.34763127 -0.52477074 -0.22003964 -0.29808343 -2314.9704 0 1096500 -2314.9704 -2314.9704 -0.0034901471 0.00053490826 0.025452766 -0.036458115 -2314.9704 0 1096600 -2314.9704 -2314.9704 9.4650777e-05 9.6312047e-05 9.0092959e-05 9.7547325e-05 -2314.9704 0 1096700 -2314.9704 -2314.9704 2.3573229e-07 3.6057404e-07 1.1630464e-07 2.3031819e-07 -2314.9704 0 1096704 -2314.9704 -2314.9704 1.057305e-08 3.1734403e-07 -7.2767686e-07 4.4205199e-07 -2314.9704 0 Loop time of 1.36641 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 = -2314.76934853 -2314.97042922 -2314.97042922 Force two-norm initial, final = 24.8239 9.88522e-10 Force max component initial, final = 23.8739 7.86794e-10 Final line search alpha, max atom move = 1 7.86794e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99714 | 0.99714 | 0.99714 | 0.0 | 72.98 Neigh | 0.20682 | 0.20682 | 0.20682 | 0.0 | 15.14 Comm | 0.052737 | 0.052737 | 0.052737 | 0.0 | 3.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.06 Other | | 0.1088 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 228 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096704 -2316.5704 -2316.5704 -7601.9284 -798.50895 445.25504 -22452.531 -2316.5704 0 1096800 -2316.7821 -2316.7821 262.15016 138.17098 618.08391 30.195598 -2316.7821 0 1096900 -2316.7831 -2316.7831 -246.14132 -152.36124 -173.79883 -412.26388 -2316.7831 0 1097000 -2316.7831 -2316.7831 -27.78459 5.1676049 -34.655381 -53.865994 -2316.7831 0 1097100 -2316.7832 -2316.7832 -0.080400454 0.78458104 -4.0787547 3.0529722 -2316.7832 0 1097200 -2316.7832 -2316.7832 -0.13351233 0.13977057 -0.48470833 -0.055599235 -2316.7832 0 1097300 -2316.7832 -2316.7832 0.14973006 0.29606895 0.12029325 0.032828001 -2316.7832 0 1097339 -2316.7832 -2316.7832 -0.27757627 -0.18677293 -0.1234293 -0.52252658 -2316.7832 0 Loop time of 1.0419 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.57038746 -2316.78315858 -2316.78315858 Force two-norm initial, final = 25.2972 0.000672395 Force max component initial, final = 24.2751 0.000564984 Final line search alpha, max atom move = 1 0.000564984 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71384 | 0.71384 | 0.71384 | 0.0 | 68.51 Neigh | 0.208 | 0.208 | 0.208 | 0.0 | 19.96 Comm | 0.041773 | 0.041773 | 0.041773 | 0.0 | 4.01 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.06 Other | | 0.0776 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 231 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097339 -2318.3633 -2318.3633 -7416.0906 -1708.3738 950.20217 -21490.1 -2318.3633 0 1097400 -2318.5552 -2318.5552 -214.35464 -477.65258 -295.28616 129.87481 -2318.5552 0 1097500 -2318.5617 -2318.5617 89.322424 330.02468 52.101633 -114.15904 -2318.5617 0 1097600 -2318.5618 -2318.5618 -4.2364457 41.607329 -34.866232 -19.450434 -2318.5618 0 1097700 -2318.5618 -2318.5618 -2.2735424 -0.6021205 -1.5806697 -4.637837 -2318.5618 0 1097800 -2318.5618 -2318.5618 -0.85273319 0.5832274 -3.1664857 0.025058694 -2318.5618 0 1097851 -2318.5618 -2318.5618 -0.21640043 -0.0018100101 -0.33598214 -0.31140915 -2318.5618 0 Loop time of 0.933067 on 1 procs for 512 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.3633034 -2318.56178203 -2318.56178203 Force two-norm initial, final = 24.3046 0.00053012 Force max component initial, final = 23.2207 0.000362841 Final line search alpha, max atom move = 1 0.000362841 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57713 | 0.57713 | 0.57713 | 0.0 | 61.85 Neigh | 0.25238 | 0.25238 | 0.25238 | 0.0 | 27.05 Comm | 0.039589 | 0.039589 | 0.039589 | 0.0 | 4.24 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.05 Other | | 0.06342 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 280 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097851 -2319.9688 -2319.9688 -6570.3361 -2813.817 1757.9807 -18655.172 -2319.9688 0 1097900 -2320.1105 -2320.1105 61.64371 786.89104 -193.4807 -408.47922 -2320.1105 0 1098000 -2320.1174 -2320.1174 -195.03315 -150.77781 -384.24424 -50.077399 -2320.1174 0 1098100 -2320.1174 -2320.1174 14.543284 -14.038283 28.445562 29.222573 -2320.1174 0 1098200 -2320.1175 -2320.1175 32.924273 22.882964 37.279506 38.61035 -2320.1175 0 1098300 -2320.1175 -2320.1175 -1.2913784 -3.5543889 3.4405273 -3.7602736 -2320.1175 0 1098400 -2320.1175 -2320.1175 0.77123387 -0.49294393 0.66287167 2.1437739 -2320.1175 0 1098500 -2320.1175 -2320.1175 -0.10011581 -1.3855716 0.41679032 0.6684339 -2320.1175 0 1098600 -2320.1175 -2320.1175 -1.0712512 -1.0133101 -0.32925701 -1.8711865 -2320.1175 0 1098685 -2320.1175 -2320.1175 -0.028166825 0.18402198 -0.39713053 0.12860808 -2320.1175 0 Loop time of 1.33373 on 1 procs for 834 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.96882225 -2320.11745936 -2320.11745936 Force two-norm initial, final = 21.3295 0.000496246 Force max component initial, final = 20.1463 0.000428652 Final line search alpha, max atom move = 1 0.000428652 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93748 | 0.93748 | 0.93748 | 0.0 | 70.29 Neigh | 0.2408 | 0.2408 | 0.2408 | 0.0 | 18.05 Comm | 0.053006 | 0.053006 | 0.053006 | 0.0 | 3.97 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.05 Other | | 0.1016 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 267 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098685 -2321.1539 -2321.1539 -4702.2607 -3767.764 2860.4134 -13199.432 -2321.1539 0 1098700 -2321.2164 -2321.2164 -1268.2218 -4391.4597 39.771068 547.02338 -2321.2164 0 1098800 -2321.228 -2321.228 -475.6327 -56.258248 -736.97038 -633.66948 -2321.228 0 1098900 -2321.229 -2321.229 -1.6271096 -14.147709 0.004202612 9.2621775 -2321.229 0 1099000 -2321.229 -2321.229 0.11660286 -7.8789011 6.8549065 1.3738032 -2321.229 0 1099100 -2321.229 -2321.229 -5.6967206 -14.473391 -1.3255835 -1.2911876 -2321.229 0 1099200 -2321.229 -2321.229 0.0021379021 -3.4101823 4.4346637 -1.0180676 -2321.229 0 1099300 -2321.229 -2321.229 0.094353583 0.25121842 -0.21862652 0.25046885 -2321.229 0 1099343 -2321.229 -2321.229 -0.12794433 -0.91621952 -0.40428248 0.93666901 -2321.229 0 Loop time of 1.11274 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.15386332 -2321.22901051 -2321.22901051 Force two-norm initial, final = 15.7533 0.00164404 Force max component initial, final = 14.2479 0.00101116 Final line search alpha, max atom move = 1 0.00101116 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74015 | 0.74015 | 0.74015 | 0.0 | 66.52 Neigh | 0.2459 | 0.2459 | 0.2459 | 0.0 | 22.10 Comm | 0.045401 | 0.045401 | 0.045401 | 0.0 | 4.08 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.05 Other | | 0.08056 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 272 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099343 -2321.7242 -2321.7242 -2510.9536 -4806.7479 3814.2767 -6540.3897 -2321.7242 0 1099400 -2321.7405 -2321.7405 -962.99571 -511.983 -2217.6449 -159.35928 -2321.7405 0 1099500 -2321.7411 -2321.7411 27.527812 60.362224 92.56775 -70.346538 -2321.7411 0 1099600 -2321.7412 -2321.7412 -9.6017563 0.34571567 -16.550763 -12.600222 -2321.7412 0 1099700 -2321.7412 -2321.7412 -1.5106478 -4.1861997 -3.8861322 3.5403886 -2321.7412 0 1099800 -2321.7412 -2321.7412 3.2666916 3.0503562 5.4881796 1.2615392 -2321.7412 0 1099900 -2321.7412 -2321.7412 -0.2435347 0.19241181 -0.56754219 -0.35547372 -2321.7412 0 1099942 -2321.7412 -2321.7412 -0.31640283 -0.90027559 0.27108248 -0.32001539 -2321.7412 0 Loop time of 0.960859 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.72417941 -2321.74116877 -2321.74116877 Force two-norm initial, final = 9.89439 0.00122377 Force max component initial, final = 7.05768 0.000971485 Final line search alpha, max atom move = 1 0.000971485 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67525 | 0.67525 | 0.67525 | 0.0 | 70.28 Neigh | 0.1717 | 0.1717 | 0.1717 | 0.0 | 17.87 Comm | 0.038234 | 0.038234 | 0.038234 | 0.0 | 3.98 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.05 Other | | 0.07504 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 190 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099942 -2321.6439 -2321.6439 431.551 -4827.7088 4756.8564 1365.5053 -2321.6439 0 1100000 -2321.6457 -2321.6457 -3.7255074 43.037916 -44.308372 -9.9060656 -2321.6457 0 1100100 -2321.6458 -2321.6458 0.35589177 -3.2326466 -1.1941663 5.4944882 -2321.6458 0 1100200 -2321.6458 -2321.6458 -0.23494738 -0.29509948 -0.22049738 -0.1892453 -2321.6458 0 1100300 -2321.6458 -2321.6458 0.061027049 0.49564658 -0.46838468 0.15581925 -2321.6458 0 1100382 -2321.6458 -2321.6458 0.040107938 -0.34086244 0.15501878 0.30616748 -2321.6458 0 Loop time of 0.66651 on 1 procs for 440 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.64393026 -2321.64577653 -2321.64577653 Force two-norm initial, final = 7.4729 0.000550909 Force max component initial, final = 5.20874 0.000367857 Final line search alpha, max atom move = 1 0.000367857 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49433 | 0.49433 | 0.49433 | 0.0 | 74.17 Neigh | 0.091622 | 0.091622 | 0.091622 | 0.0 | 13.75 Comm | 0.025829 | 0.025829 | 0.025829 | 0.0 | 3.88 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.06 Other | | 0.05428 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100382 -2321.0634 -2321.0634 2617.1085 -4698.5121 5128.7249 7421.1128 -2321.0634 0 1100400 -2321.0823 -2321.0823 1643.1739 2542.487 1805.5201 581.51468 -2321.0823 0 1100500 -2321.0851 -2321.0851 34.568269 28.409849 41.645797 33.649162 -2321.0851 0 1100600 -2321.0853 -2321.0853 -1.2748416 13.5272 -6.8138007 -10.537924 -2321.0853 0 1100700 -2321.0853 -2321.0853 -0.54607406 0.81400853 -2.8691578 0.41692708 -2321.0853 0 1100800 -2321.0853 -2321.0853 0.08248525 0.12210207 0.1510281 -0.025674423 -2321.0853 0 1100853 -2321.0853 -2321.0853 -0.0015668406 -0.01624923 -0.035441635 0.046990343 -2321.0853 0 Loop time of 0.835474 on 1 procs for 471 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.06340182 -2321.08531246 -2321.08531246 Force two-norm initial, final = 11.2494 6.99365e-05 Force max component initial, final = 8.00703 5.06977e-05 Final line search alpha, max atom move = 1 5.06977e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52753 | 0.52753 | 0.52753 | 0.0 | 63.14 Neigh | 0.21348 | 0.21348 | 0.21348 | 0.0 | 25.55 Comm | 0.035549 | 0.035549 | 0.035549 | 0.0 | 4.25 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.05 Other | | 0.0584 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 238 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100853 -2320.218 -2320.218 4001.1336 -4159.9044 5054.1702 11109.135 -2320.218 0 1100900 -2320.2613 -2320.2613 -78.455293 455.30847 -1277.6816 587.00721 -2320.2613 0 1101000 -2320.2637 -2320.2637 -63.263119 -36.01731 -194.4805 40.708455 -2320.2637 0 1101100 -2320.2637 -2320.2637 -4.7093373 -6.8695742 5.6523578 -12.910796 -2320.2637 0 1101200 -2320.2637 -2320.2637 3.2345953 6.8140992 -2.0309564 4.9206431 -2320.2637 0 1101295 -2320.2637 -2320.2637 0.2252118 0.046200594 0.29757758 0.33185722 -2320.2637 0 Loop time of 0.76721 on 1 procs for 442 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.21802439 -2320.26373523 -2320.26373523 Force two-norm initial, final = 14.3885 0.000672112 Force max component initial, final = 11.9881 0.000358091 Final line search alpha, max atom move = 1 0.000358091 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4973 | 0.4973 | 0.4973 | 0.0 | 64.82 Neigh | 0.18193 | 0.18193 | 0.18193 | 0.0 | 23.71 Comm | 0.03178 | 0.03178 | 0.03178 | 0.0 | 4.14 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.05 Other | | 0.05572 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 201 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101295 -2319.3097 -2319.3097 4412.9031 -3542.9448 4514.1437 12267.51 -2319.3097 0 1101300 -2319.3433 -2319.3433 -8637.6287 -12519.668 -2755.0306 -10638.188 -2319.3433 0 1101400 -2319.3641 -2319.3641 -268.71143 92.277308 -878.01346 -20.398129 -2319.3641 0 1101500 -2319.3643 -2319.3643 6.4077435 7.767158 7.6512199 3.8048525 -2319.3643 0 1101600 -2319.3643 -2319.3643 -0.38991582 1.8404665 0.18215695 -3.192371 -2319.3643 0 1101700 -2319.3643 -2319.3643 0.24184496 -0.19805922 -0.70165652 1.6252506 -2319.3643 0 1101800 -2319.3643 -2319.3643 -0.37206603 -0.42297921 -0.43024038 -0.2629785 -2319.3643 0 1101900 -2319.3643 -2319.3643 -0.016336888 -0.079371557 0.025207796 0.005153098 -2319.3643 0 1102000 -2319.3643 -2319.3643 -0.00013586781 -5.985935e-05 -0.00015607673 -0.00019166734 -2319.3643 0 1102015 -2319.3643 -2319.3643 0.0014468601 0.0011309622 0.0018460373 0.0013635807 -2319.3643 0 Loop time of 1.15156 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.30967035 -2319.36426757 -2319.36426757 Force two-norm initial, final = 15.1643 3.54291e-06 Force max component initial, final = 13.2412 1.99291e-06 Final line search alpha, max atom move = 1 1.99291e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80572 | 0.80572 | 0.80572 | 0.0 | 69.97 Neigh | 0.21158 | 0.21158 | 0.21158 | 0.0 | 18.37 Comm | 0.045626 | 0.045626 | 0.045626 | 0.0 | 3.96 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.06 Other | | 0.08785 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59804 ave 59804 max 59804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59804 Ave neighs/atom = 515.552 Neighbor list builds = 233 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102015 -2318.4646 -2318.4646 4225.1184 -2882.2417 3784.114 11773.483 -2318.4646 0 1102100 -2318.5129 -2318.5129 -207.57975 -163.42878 -789.78434 330.47387 -2318.5129 0 1102200 -2318.5136 -2318.5136 6.0692348 6.8093885 4.735492 6.6628239 -2318.5136 0 1102300 -2318.5136 -2318.5136 -3.3845048 -18.700699 4.1879829 4.3592016 -2318.5136 0 1102400 -2318.5136 -2318.5136 3.9287333 13.009352 0.026348857 -1.2495005 -2318.5136 0 1102500 -2318.5136 -2318.5136 -0.53424856 -4.1368782 2.8488241 -0.31469162 -2318.5136 0 1102600 -2318.5136 -2318.5136 0.11921431 -0.44344518 1.0989858 -0.29789773 -2318.5136 0 1102700 -2318.5136 -2318.5136 -0.016085253 -0.010701328 -0.0058785442 -0.031675888 -2318.5136 0 1102800 -2318.5136 -2318.5136 3.8530762e-07 -5.8940255e-07 1.2228042e-05 -1.0482717e-05 -2318.5136 0 1102900 -2318.5136 -2318.5136 9.1389463e-08 1.1919492e-07 7.9377048e-08 7.5596423e-08 -2318.5136 0 1102906 -2318.5136 -2318.5136 4.6060528e-08 -7.9343625e-08 3.9129875e-07 -1.7377354e-07 -2318.5136 0 Loop time of 1.36892 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 = -2318.46462689 -2318.51361215 -2318.51361215 Force two-norm initial, final = 14.2313 4.78781e-10 Force max component initial, final = 12.7114 4.22555e-10 Final line search alpha, max atom move = 1 4.22555e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99822 | 0.99822 | 0.99822 | 0.0 | 72.92 Neigh | 0.20811 | 0.20811 | 0.20811 | 0.0 | 15.20 Comm | 0.052916 | 0.052916 | 0.052916 | 0.0 | 3.87 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.05 Other | | 0.1088 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59788 ave 59788 max 59788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59788 Ave neighs/atom = 515.414 Neighbor list builds = 229 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102906 -2317.7517 -2317.7517 3582.1536 -2254.384 3011.193 9989.6517 -2317.7517 0 1103000 -2317.7871 -2317.7871 80.951301 118.85791 104.44332 19.552678 -2317.7871 0 1103100 -2317.7873 -2317.7873 7.4588629 25.588717 -5.3876921 2.1755639 -2317.7873 0 1103200 -2317.7873 -2317.7873 4.7521675 8.6399058 9.9826301 -4.3660334 -2317.7873 0 1103300 -2317.7873 -2317.7873 -1.4624052 -2.0989628 -0.22063621 -2.0676167 -2317.7873 0 1103400 -2317.7873 -2317.7873 -1.1066139 -0.96459922 -2.3307469 -0.024495588 -2317.7873 0 1103500 -2317.7873 -2317.7873 -0.029989403 -0.035151016 -0.093863103 0.039045909 -2317.7873 0 1103600 -2317.7873 -2317.7873 -0.0016485097 0.014170874 -0.0047869519 -0.014329451 -2317.7873 0 1103700 -2317.7873 -2317.7873 -0.01954862 -0.0093131027 -0.026092902 -0.023239855 -2317.7873 0 1103800 -2317.7873 -2317.7873 -0.0010271981 -0.0039392999 0.00099285345 -0.00013514782 -2317.7873 0 1103900 -2317.7873 -2317.7873 0.0013475341 0.00083505316 0.0021463182 0.001061231 -2317.7873 0 1104000 -2317.7873 -2317.7873 1.7001742e-07 -3.7205674e-07 -5.7824615e-07 1.4603551e-06 -2317.7873 0 1104077 -2317.7873 -2317.7873 2.9927343e-08 4.1284662e-08 -5.8990368e-09 5.4396405e-08 -2317.7873 0 Loop time of 1.68457 on 1 procs for 1171 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.75174235 -2317.78730008 -2317.78730008 Force two-norm initial, final = 11.9748 2.63073e-10 Force max component initial, final = 10.7883 5.87433e-11 Final line search alpha, max atom move = 1 5.87433e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3103 | 1.3103 | 1.3103 | 0.0 | 77.78 Neigh | 0.16897 | 0.16897 | 0.16897 | 0.0 | 10.03 Comm | 0.062191 | 0.062191 | 0.062191 | 0.0 | 3.69 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.06 Other | | 0.1419 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 188 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104077 -2317.2084 -2317.2084 2800.342 -1544.6344 2249.6081 7696.0524 -2317.2084 0 1104100 -2317.2274 -2317.2274 118.55733 95.53228 168.15064 91.989066 -2317.2274 0 1104200 -2317.2294 -2317.2294 -13.17186 -16.836206 -0.12722209 -22.552153 -2317.2294 0 1104300 -2317.2296 -2317.2296 2.0154843 2.5312105 1.4637677 2.0514746 -2317.2296 0 1104400 -2317.2296 -2317.2296 -0.93871997 1.3128194 0.12463324 -4.2536126 -2317.2296 0 1104500 -2317.2296 -2317.2296 -0.52092558 -0.30998768 0.36939013 -1.6221792 -2317.2296 0 1104600 -2317.2296 -2317.2296 -0.25132725 -0.600798 -0.036978222 -0.11620554 -2317.2296 0 1104700 -2317.2296 -2317.2296 -0.0031878131 -0.011270259 -0.062502711 0.064209531 -2317.2296 0 1104800 -2317.2296 -2317.2296 -0.00049540823 -0.0036103585 0.0032403758 -0.001116242 -2317.2296 0 1104900 -2317.2296 -2317.2296 -0.00028697028 -0.0022158404 0.0034902129 -0.0021352834 -2317.2296 0 1105000 -2317.2296 -2317.2296 -2.0990582e-06 -5.3227435e-06 1.0380665e-05 -1.1355096e-05 -2317.2296 0 1105091 -2317.2296 -2317.2296 -3.35116e-09 7.7884518e-08 -1.8053567e-07 9.2597672e-08 -2317.2296 0 Loop time of 1.47347 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.20843752 -2317.22961078 -2317.22961078 Force two-norm initial, final = 9.16239 2.46184e-10 Force max component initial, final = 8.3132 1.95043e-10 Final line search alpha, max atom move = 1 1.95043e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1345 | 1.1345 | 1.1345 | 0.0 | 76.99 Neigh | 0.16041 | 0.16041 | 0.16041 | 0.0 | 10.89 Comm | 0.054621 | 0.054621 | 0.054621 | 0.0 | 3.71 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.06 Other | | 0.1229 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 177 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105091 -2316.852 -2316.852 1737.68 -1210.7606 1397.8467 5025.9538 -2316.852 0 1105100 -2316.8586 -2316.8586 -699.72747 2260.3061 -1279.1874 -3080.3012 -2316.8586 0 1105200 -2316.8611 -2316.8611 -35.267102 -22.301271 -54.878705 -28.621331 -2316.8611 0 1105300 -2316.8612 -2316.8612 2.2393536 0.2491453 2.5811645 3.887751 -2316.8612 0 1105400 -2316.8612 -2316.8612 2.1946968 -5.4908467 3.1670662 8.9078708 -2316.8612 0 1105500 -2316.8612 -2316.8612 0.48522039 0.74877868 0.14612773 0.56075474 -2316.8612 0 1105600 -2316.8612 -2316.8612 0.13302917 0.017879231 -0.78343551 1.1646438 -2316.8612 0 1105699 -2316.8612 -2316.8612 0.044037771 0.039918502 0.046518174 0.045676638 -2316.8612 0 Loop time of 0.927335 on 1 procs for 608 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.85198097 -2316.86115873 -2316.86115873 Force two-norm initial, final = 6.00841 0.000105469 Force max component initial, final = 5.42996 5.02625e-05 Final line search alpha, max atom move = 1 5.02625e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68038 | 0.68038 | 0.68038 | 0.0 | 73.37 Neigh | 0.13536 | 0.13536 | 0.13536 | 0.0 | 14.60 Comm | 0.036111 | 0.036111 | 0.036111 | 0.0 | 3.89 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.06 Other | | 0.07484 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 514.793 Neighbor list builds = 150 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105699 -2316.6914 -2316.6914 858.82709 -396.84854 642.63888 2330.6909 -2316.6914 0 1105700 -2316.6915 -2316.6915 -546.16828 -770.81565 -481.86773 -385.82147 -2316.6915 0 1105800 -2316.6934 -2316.6934 5.8221591 14.217102 9.3685187 -6.1191431 -2316.6934 0 1105900 -2316.6934 -2316.6934 -2.0959113 0.43568107 -3.9094429 -2.8139721 -2316.6934 0 1106000 -2316.6934 -2316.6934 -0.29056202 -0.057276041 -0.5562809 -0.25812913 -2316.6934 0 1106100 -2316.6934 -2316.6934 0.69514533 0.48991733 0.92510317 0.67041548 -2316.6934 0 1106200 -2316.6934 -2316.6934 -0.00079529911 0.012170494 0.071556704 -0.086113096 -2316.6934 0 1106300 -2316.6934 -2316.6934 -0.012237408 0.0040415697 -0.012084947 -0.028668847 -2316.6934 0 1106400 -2316.6934 -2316.6934 0.0051736886 0.01692171 -0.016557919 0.015157275 -2316.6934 0 1106500 -2316.6934 -2316.6934 -8.1879155e-05 0.00044378514 -3.7831109e-05 -0.0006515915 -2316.6934 0 1106600 -2316.6934 -2316.6934 -4.6425659e-05 5.7198747e-05 -0.00010182761 -9.4648114e-05 -2316.6934 0 1106610 -2316.6934 -2316.6934 -4.9713275e-06 -1.618059e-05 -1.5594648e-05 1.6861256e-05 -2316.6934 0 Loop time of 1.29117 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.69140919 -2316.69338811 -2316.69338811 Force two-norm initial, final = 2.74975 3.33959e-08 Force max component initial, final = 2.51833 1.82186e-08 Final line search alpha, max atom move = 1 1.82186e-08 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0194 | 1.0194 | 1.0194 | 0.0 | 78.95 Neigh | 0.11156 | 0.11156 | 0.11156 | 0.0 | 8.64 Comm | 0.047714 | 0.047714 | 0.047714 | 0.0 | 3.70 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.06 Other | | 0.1115 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106610 -2316.7278 -2316.7278 -68.782113 121.18412 16.819503 -344.34996 -2316.7278 0 1106700 -2316.7279 -2316.7279 -1.2422869 -0.19742345 -1.697574 -1.8318632 -2316.7279 0 1106800 -2316.7279 -2316.7279 0.57743967 -0.36606881 -0.29512308 2.3935109 -2316.7279 0 1106900 -2316.7279 -2316.7279 0.58026745 0.49887299 0.46224383 0.77968554 -2316.7279 0 1107000 -2316.7279 -2316.7279 0.013012943 0.035202714 0.014633416 -0.010797303 -2316.7279 0 1107100 -2316.7279 -2316.7279 0.027840741 0.015670524 0.031878785 0.035972913 -2316.7279 0 1107200 -2316.7279 -2316.7279 0.0029208322 0.00088144625 0.01141002 -0.0035289696 -2316.7279 0 1107206 -2316.7279 -2316.7279 0.004894095 -0.00051315574 0.014587322 0.00060811888 -2316.7279 0 Loop time of 0.802467 on 1 procs for 596 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.72783111 -2316.72788882 -2316.72788882 Force two-norm initial, final = 0.416195 1.89469e-05 Force max component initial, final = 0.372094 1.57625e-05 Final line search alpha, max atom move = 1 1.57625e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65413 | 0.65413 | 0.65413 | 0.0 | 81.51 Neigh | 0.045533 | 0.045533 | 0.045533 | 0.0 | 5.67 Comm | 0.029276 | 0.029276 | 0.029276 | 0.0 | 3.65 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.06 Other | | 0.07292 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 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 : 1107206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107206 -2316.962 -2316.962 -1179.894 558.25982 -893.41303 -3204.5288 -2316.962 0 1107300 -2316.9657 -2316.9657 -34.146955 -134.05915 69.631467 -38.013178 -2316.9657 0 1107400 -2316.9657 -2316.9657 -0.60396743 -5.7535983 -6.085264 10.02696 -2316.9657 0 1107500 -2316.9657 -2316.9657 3.8796268 7.6988128 -1.4262141 5.3662816 -2316.9657 0 1107600 -2316.9657 -2316.9657 -0.78797442 -0.3912169 -0.2091973 -1.763509 -2316.9657 0 1107700 -2316.9657 -2316.9657 0.00089993618 0.0096941391 -0.010603968 0.0036096371 -2316.9657 0 1107800 -2316.9657 -2316.9657 -0.00017525946 -0.00026155009 -2.1616921e-05 -0.00024261137 -2316.9657 0 1107900 -2316.9657 -2316.9657 -3.4338752e-07 8.6554429e-08 -1.1650701e-06 4.8353074e-08 -2316.9657 0 1107910 -2316.9657 -2316.9657 1.3305784e-07 9.3716556e-07 7.6191487e-07 -1.2999069e-06 -2316.9657 0 Loop time of 1.00876 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.96203411 -2316.96574174 -2316.96574174 Force two-norm initial, final = 3.77745 1.92888e-09 Force max component initial, final = 3.4627 1.40464e-09 Final line search alpha, max atom move = 1 1.40464e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77383 | 0.77383 | 0.77383 | 0.0 | 76.71 Neigh | 0.11051 | 0.11051 | 0.11051 | 0.0 | 10.95 Comm | 0.038112 | 0.038112 | 0.038112 | 0.0 | 3.78 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.06 Other | | 0.08554 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107910 -2317.3895 -2317.3895 -1959.0476 1297.1196 -1571.182 -5603.0804 -2317.3895 0 1108000 -2317.4013 -2317.4013 -64.311668 186.95049 -255.18102 -124.70448 -2317.4013 0 1108100 -2317.4015 -2317.4015 -17.355124 -8.3258551 -13.083911 -30.655606 -2317.4015 0 1108200 -2317.4015 -2317.4015 -0.87292321 -1.3270496 -0.69232804 -0.59939199 -2317.4015 0 1108215 -2317.4015 -2317.4015 0.87428742 0.83442425 0.84456457 0.94387346 -2317.4015 0 Loop time of 0.514795 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 = -2317.38947612 -2317.40153947 -2317.40153947 Force two-norm initial, final = 6.68628 0.00205784 Force max component initial, final = 6.054 0.00101985 Final line search alpha, max atom move = 1 0.00101985 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33416 | 0.33416 | 0.33416 | 0.0 | 64.91 Neigh | 0.12131 | 0.12131 | 0.12131 | 0.0 | 23.57 Comm | 0.021683 | 0.021683 | 0.021683 | 0.0 | 4.21 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.05 Other | | 0.03733 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108215 -2317.9971 -2317.9971 -2817.9651 1703.7449 -2279.4522 -7878.1879 -2317.9971 0 1108300 -2318.0212 -2318.0212 -31.980428 43.433619 -76.610577 -62.764328 -2318.0212 0 1108400 -2318.0214 -2318.0214 -5.1929424 -10.998245 23.566179 -28.146762 -2318.0214 0 1108500 -2318.0214 -2318.0214 2.7082063 -1.3471752 6.5828035 2.8889905 -2318.0214 0 1108600 -2318.0214 -2318.0214 -0.21789824 -0.49704292 1.4275076 -1.5841594 -2318.0214 0 1108700 -2318.0214 -2318.0214 0.14181575 0.52682456 -0.075342569 -0.026034739 -2318.0214 0 1108800 -2318.0214 -2318.0214 -0.68611535 -0.53923157 -0.97721371 -0.54190075 -2318.0214 0 1108900 -2318.0214 -2318.0214 0.066526117 0.021321684 -0.084744709 0.26300138 -2318.0214 0 1108929 -2318.0214 -2318.0214 0.030001036 -0.070681845 -0.13865261 0.29933756 -2318.0214 0 Loop time of 1.07935 on 1 procs for 714 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.9971325 -2318.02139512 -2318.02139512 Force two-norm initial, final = 9.39454 0.000384579 Force max component initial, final = 8.51105 0.000323392 Final line search alpha, max atom move = 1 0.000323392 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78247 | 0.78247 | 0.78247 | 0.0 | 72.49 Neigh | 0.16698 | 0.16698 | 0.16698 | 0.0 | 15.47 Comm | 0.042425 | 0.042425 | 0.042425 | 0.0 | 3.93 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.05 Other | | 0.08675 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 186 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108929 -2318.7603 -2318.7603 -3528.6149 2198.9079 -3004.9541 -9779.7985 -2318.7603 0 1109000 -2318.7972 -2318.7972 -15.465584 -200.37227 106.27464 47.700877 -2318.7972 0 1109100 -2318.7981 -2318.7981 1.8197825 -1.1207185 3.811105 2.7689609 -2318.7981 0 1109200 -2318.7981 -2318.7981 -0.6777607 -1.4644241 -1.1357269 0.56686882 -2318.7981 0 1109300 -2318.7981 -2318.7981 -0.020602127 -0.046633408 -0.049062242 0.033889268 -2318.7981 0 1109400 -2318.7981 -2318.7981 0.0012643455 0.018798525 -0.0089711999 -0.0060342884 -2318.7981 0 1109500 -2318.7981 -2318.7981 2.2565606e-05 0.00010149507 -8.966859e-06 -2.4831395e-05 -2318.7981 0 1109600 -2318.7981 -2318.7981 -1.0918442e-06 -1.2648533e-06 -1.87114e-06 -1.3953937e-07 -2318.7981 0 1109622 -2318.7981 -2318.7981 -2.4031689e-07 -6.1540262e-07 -3.9343769e-07 2.8788964e-07 -2318.7981 0 Loop time of 0.98819 on 1 procs for 693 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.76029797 -2318.79814739 -2318.79814739 Force two-norm initial, final = 11.7287 1.77889e-09 Force max component initial, final = 10.5634 6.64495e-10 Final line search alpha, max atom move = 1 6.64495e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76213 | 0.76213 | 0.76213 | 0.0 | 77.12 Neigh | 0.104 | 0.104 | 0.104 | 0.0 | 10.52 Comm | 0.037367 | 0.037367 | 0.037367 | 0.0 | 3.78 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.06 Other | | 0.08395 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109622 -2319.6319 -2319.6319 -3976.3346 2744.6024 -3647.5583 -11026.048 -2319.6319 0 1109700 -2319.6796 -2319.6796 -160.33425 -70.519689 -343.18091 -67.302148 -2319.6796 0 1109800 -2319.6803 -2319.6803 9.2976707 -9.919687 33.303526 4.5091729 -2319.6803 0 1109900 -2319.6803 -2319.6803 -4.8461851 -3.3347682 -10.040199 -1.1635878 -2319.6803 0 1110000 -2319.6804 -2319.6804 -0.049853233 -1.3068487 0.68431466 0.47297438 -2319.6804 0 1110100 -2319.6804 -2319.6804 0.28328446 -0.44015864 0.047502468 1.2425096 -2319.6804 0 1110115 -2319.6804 -2319.6804 -0.79703859 -0.95179307 -0.43589969 -1.003423 -2319.6804 0 Loop time of 0.834445 on 1 procs for 493 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.63187494 -2319.68035117 -2319.68035117 Force two-norm initial, final = 13.3606 0.00187219 Force max component initial, final = 11.9066 0.00108361 Final line search alpha, max atom move = 1 0.00108361 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.541 | 0.541 | 0.541 | 0.0 | 64.83 Neigh | 0.19728 | 0.19728 | 0.19728 | 0.0 | 23.64 Comm | 0.035154 | 0.035154 | 0.035154 | 0.0 | 4.21 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.05 Other | | 0.06048 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 220 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110115 -2320.5271 -2320.5271 -3908.3824 3412.2287 -4221.3576 -10916.018 -2320.5271 0 1110200 -2320.5764 -2320.5764 37.930335 -1.2889325 64.957693 50.122244 -2320.5764 0 1110300 -2320.5771 -2320.5771 -30.520714 -68.56045 -50.696529 27.694838 -2320.5771 0 1110400 -2320.5771 -2320.5771 52.840179 61.808997 61.906058 34.805483 -2320.5771 0 1110500 -2320.5771 -2320.5771 -5.4142304 -2.7321487 -6.3823893 -7.1281532 -2320.5771 0 1110600 -2320.5771 -2320.5771 0.677205 0.50901796 0.79046191 0.73213514 -2320.5771 0 1110700 -2320.5771 -2320.5771 0.053586026 0.28095641 -0.35519468 0.23499635 -2320.5771 0 1110800 -2320.5771 -2320.5771 -0.021336181 0.075543109 -0.1517703 0.012218643 -2320.5771 0 1110900 -2320.5771 -2320.5771 0.0050603018 -0.010600874 0.0088046436 0.016977136 -2320.5771 0 1110965 -2320.5771 -2320.5771 0.0022190191 -0.0057177157 0.012955846 -0.0005810733 -2320.5771 0 Loop time of 1.28701 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.52709264 -2320.57707498 -2320.57707498 Force two-norm initial, final = 13.6368 3.73193e-05 Force max component initial, final = 11.7847 1.39846e-05 Final line search alpha, max atom move = 1 1.39846e-05 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93632 | 0.93632 | 0.93632 | 0.0 | 72.75 Neigh | 0.19403 | 0.19403 | 0.19403 | 0.0 | 15.08 Comm | 0.050886 | 0.050886 | 0.050886 | 0.0 | 3.95 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.06 Other | | 0.1049 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 216 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110965 -2321.3058 -2321.3058 -3338.1136 3968.7386 -4653.9223 -9329.1572 -2321.3058 0 1111000 -2321.34 -2321.34 795.40105 379.27534 1675.4866 331.44116 -2321.34 0 1111100 -2321.3425 -2321.3425 264.23216 665.40394 -63.491409 190.78395 -2321.3425 0 1111200 -2321.3426 -2321.3426 0.01778447 6.8435934 -2.345363 -4.444877 -2321.3426 0 1111300 -2321.3426 -2321.3426 -0.40629671 -0.19841484 1.6232516 -2.6437269 -2321.3426 0 1111400 -2321.3426 -2321.3426 0.81364598 1.5243056 0.22687183 0.68976051 -2321.3426 0 1111479 -2321.3426 -2321.3426 -0.41409323 -0.33326588 -0.34506602 -0.56394779 -2321.3426 0 Loop time of 0.845281 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.30577878 -2321.34259287 -2321.34259287 Force two-norm initial, final = 12.4266 0.00082266 Force max component initial, final = 10.0689 0.0006087 Final line search alpha, max atom move = 1 0.0006087 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56387 | 0.56387 | 0.56387 | 0.0 | 66.71 Neigh | 0.18215 | 0.18215 | 0.18215 | 0.0 | 21.55 Comm | 0.035204 | 0.035204 | 0.035204 | 0.0 | 4.16 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.05 Other | | 0.06354 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 204 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111479 -2321.7679 -2321.7679 -1884.1023 4567.7053 -4762.6558 -5457.3565 -2321.7679 0 1111500 -2321.7799 -2321.7799 -198.77655 -520.28144 -39.115206 -36.932998 -2321.7799 0 1111600 -2321.7811 -2321.7811 -121.05247 -326.8161 429.0444 -465.3857 -2321.7811 0 1111700 -2321.7812 -2321.7812 -1.9689586 -1.8047323 -3.8393259 -0.26281753 -2321.7812 0 1111800 -2321.7812 -2321.7812 -1.0552438 -1.6445518 -0.61595061 -0.90522906 -2321.7812 0 1111900 -2321.7812 -2321.7812 -2.6847975 -5.0515498 -0.39467609 -2.6081667 -2321.7812 0 1112000 -2321.7812 -2321.7812 -0.068644017 -0.16165028 -0.029815824 -0.014465943 -2321.7812 0 1112100 -2321.7812 -2321.7812 -0.036260036 -0.029625984 -0.031733062 -0.047421062 -2321.7812 0 1112126 -2321.7812 -2321.7812 -0.01391218 -0.0022943714 0.0080550476 -0.047497217 -2321.7812 0 Loop time of 1.00828 on 1 procs for 647 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 = -2321.76785027 -2321.78117388 -2321.78117388 Force two-norm initial, final = 9.41637 8.04788e-05 Force max component initial, final = 5.88881 5.12546e-05 Final line search alpha, max atom move = 1 5.12546e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7036 | 0.7036 | 0.7036 | 0.0 | 69.78 Neigh | 0.1831 | 0.1831 | 0.1831 | 0.0 | 18.16 Comm | 0.04113 | 0.04113 | 0.04113 | 0.0 | 4.08 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.06 Other | | 0.07973 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 204 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112126 -2321.6943 -2321.6943 437.06297 4859.654 -4504.8941 956.42906 -2321.6943 0 1112200 -2321.6957 -2321.6957 -3.4191832 -7.6544253 -1.1161887 -1.4869355 -2321.6957 0 1112300 -2321.6957 -2321.6957 -0.1719114 0.27442469 0.46653209 -1.256691 -2321.6957 0 1112400 -2321.6957 -2321.6957 0.082575294 0.16790028 -0.32732933 0.40715493 -2321.6957 0 1112500 -2321.6957 -2321.6957 0.074497181 -0.52523487 1.0248149 -0.27608849 -2321.6957 0 1112545 -2321.6957 -2321.6957 -0.037081236 -0.021667392 -0.053192702 -0.036383613 -2321.6957 0 Loop time of 0.62786 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.69429673 -2321.69568773 -2321.69568773 Force two-norm initial, final = 7.23058 8.22614e-05 Force max component initial, final = 5.24324 5.74047e-05 Final line search alpha, max atom move = 1 5.74047e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45602 | 0.45602 | 0.45602 | 0.0 | 72.63 Neigh | 0.095578 | 0.095578 | 0.095578 | 0.0 | 15.22 Comm | 0.024739 | 0.024739 | 0.024739 | 0.0 | 3.94 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.06 Other | | 0.0511 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1112545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112545 -2320.9501 -2320.9501 3484.0633 4800.8082 -3775.2531 9426.6346 -2320.9501 0 1112600 -2320.9824 -2320.9824 -138.91356 -20.178192 -462.60159 66.039103 -2320.9824 0 1112700 -2320.9834 -2320.9834 57.451183 48.527033 -11.025895 134.85241 -2320.9834 0 1112800 -2320.9834 -2320.9834 -5.344941 10.906058 -14.045775 -12.895105 -2320.9834 0 1112900 -2320.9834 -2320.9834 -29.450227 -6.6938179 -55.765063 -25.8918 -2320.9834 0 1113000 -2320.9834 -2320.9834 -0.37169079 -1.0159799 1.0224975 -1.1215899 -2320.9834 0 1113100 -2320.9834 -2320.9834 0.01249232 0.01248013 0.0084833707 0.016513461 -2320.9834 0 1113200 -2320.9834 -2320.9834 -1.8825859e-05 -0.000129755 0.00031772717 -0.00024444975 -2320.9834 0 1113300 -2320.9834 -2320.9834 -1.1466642e-05 8.2169235e-05 -9.2124134e-05 -2.4445027e-05 -2320.9834 0 1113359 -2320.9834 -2320.9834 -1.2680265e-07 7.0754807e-07 -1.5191578e-07 -9.3604024e-07 -2320.9834 0 Loop time of 1.27572 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.9501031 -2320.98342508 -2320.98342508 Force two-norm initial, final = 12.506 1.41644e-09 Force max component initial, final = 10.171 1.00989e-09 Final line search alpha, max atom move = 1 1.00989e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88343 | 0.88343 | 0.88343 | 0.0 | 69.25 Neigh | 0.24003 | 0.24003 | 0.24003 | 0.0 | 18.82 Comm | 0.052143 | 0.052143 | 0.052143 | 0.0 | 4.09 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.05 Other | | 0.09926 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 270 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113359 -2319.5945 -2319.5945 6327.9315 4150.8621 -2799.6983 17632.631 -2319.5945 0 1113400 -2319.6982 -2319.6982 357.31765 128.67821 430.72552 512.54923 -2319.6982 0 1113500 -2319.7043 -2319.7043 -21.284458 32.647909 -39.112104 -57.38918 -2319.7043 0 1113600 -2319.7043 -2319.7043 32.315965 85.371257 -9.5466039 21.123242 -2319.7043 0 1113700 -2319.7043 -2319.7043 -4.182151 -21.008956 -1.5763994 10.038902 -2319.7043 0 1113800 -2319.7043 -2319.7043 -1.7808637 0.36137813 -3.1923874 -2.5115817 -2319.7043 0 1113900 -2319.7043 -2319.7043 -0.190512 -0.13889614 -0.19255457 -0.24008528 -2319.7043 0 1114000 -2319.7043 -2319.7043 -0.023008303 -0.0461964 -0.0068990279 -0.015929482 -2319.7043 0 1114100 -2319.7043 -2319.7043 -0.00049324392 0.0007864665 0.00099627346 -0.0032624717 -2319.7043 0 1114200 -2319.7043 -2319.7043 -0.0010005784 -0.00051025251 0.00023003989 -0.0027215227 -2319.7043 0 1114300 -2319.7043 -2319.7043 5.0881435e-07 -1.2206517e-07 3.0311205e-09 1.6454771e-06 -2319.7043 0 1114391 -2319.7043 -2319.7043 -7.139485e-08 9.2526518e-07 -9.297221e-07 -2.0972763e-07 -2319.7043 0 Loop time of 1.49918 on 1 procs for 1032 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.59448369 -2319.70434069 -2319.70434069 Force two-norm initial, final = 20.624 1.47774e-09 Force max component initial, final = 19.0288 1.00381e-09 Final line search alpha, max atom move = 1 1.00381e-09 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1224 | 1.1224 | 1.1224 | 0.0 | 74.87 Neigh | 0.19209 | 0.19209 | 0.19209 | 0.0 | 12.81 Comm | 0.058068 | 0.058068 | 0.058068 | 0.0 | 3.87 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.06 Other | | 0.1256 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 214 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114391 -2317.855 -2317.855 8521.8967 3189.118 -1772.0506 24148.623 -2317.855 0 1114400 -2318.0013 -2318.0013 -5185.0532 -18104.82 6093.5031 -3543.8426 -2318.0013 0 1114500 -2318.0485 -2318.0485 -152.00351 277.33955 -1057.1857 323.8356 -2318.0485 0 1114600 -2318.049 -2318.049 -43.467037 18.85217 -41.247973 -108.00531 -2318.049 0 1114700 -2318.049 -2318.049 45.177998 98.371128 1.6921767 35.470689 -2318.049 0 1114800 -2318.049 -2318.049 1.414177 5.9842919 2.5371095 -4.2788704 -2318.049 0 1114900 -2318.049 -2318.049 1.2281134 1.4725526 0.42217596 1.7896115 -2318.049 0 1115000 -2318.049 -2318.049 -0.072362974 0.24386952 -0.18185996 -0.27909848 -2318.049 0 1115100 -2318.049 -2318.049 0.01787082 -0.027091205 0.028882313 0.051821353 -2318.049 0 1115200 -2318.049 -2318.049 0.062437095 0.12171133 0.040754163 0.024845793 -2318.049 0 1115245 -2318.049 -2318.049 -0.072401912 -0.093898305 -0.055897277 -0.067410155 -2318.049 0 Loop time of 1.31535 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.8550443 -2318.04901261 -2318.04901261 Force two-norm initial, final = 27.5187 0.000139079 Force max component initial, final = 26.0702 0.000101428 Final line search alpha, max atom move = 1 0.000101428 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9284 | 0.9284 | 0.9284 | 0.0 | 70.58 Neigh | 0.22855 | 0.22855 | 0.22855 | 0.0 | 17.38 Comm | 0.053076 | 0.053076 | 0.053076 | 0.0 | 4.04 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.06 Other | | 0.1044 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 258 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115245 -2315.9938 -2315.9938 9472.0286 1856.893 -995.55611 27554.749 -2315.9938 0 1115300 -2316.2258 -2316.2258 -469.6225 -289.98171 -535.42127 -583.46452 -2316.2258 0 1115400 -2316.2356 -2316.2356 106.40292 91.859991 144.54132 82.807435 -2316.2356 0 1115500 -2316.2357 -2316.2357 55.664331 106.50384 -117.90887 178.39802 -2316.2357 0 1115600 -2316.2357 -2316.2357 -18.332563 -10.206741 -49.946772 5.1558225 -2316.2357 0 1115700 -2316.2357 -2316.2357 -0.58037013 0.96916245 -1.4114731 -1.2987997 -2316.2357 0 1115796 -2316.2357 -2316.2357 0.098848309 0.14315051 -0.043466414 0.19686083 -2316.2357 0 Loop time of 0.957124 on 1 procs for 551 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.99375 -2316.23570351 -2316.23570351 Force two-norm initial, final = 31.1436 0.000278598 Force max component initial, final = 29.7623 0.000212613 Final line search alpha, max atom move = 1 0.000212613 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59783 | 0.59783 | 0.59783 | 0.0 | 62.46 Neigh | 0.2496 | 0.2496 | 0.2496 | 0.0 | 26.08 Comm | 0.041304 | 0.041304 | 0.041304 | 0.0 | 4.32 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.04 Other | | 0.06788 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 280 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115796 -2314.1865 -2314.1865 9514.834 657.42196 -435.45072 28322.531 -2314.1865 0 1115800 -2314.2663 -2314.2663 -22681.702 -35463.182 -37466.589 4884.6651 -2314.2663 0 1115900 -2314.4341 -2314.4341 -145.33745 -343.4069 -124.64362 32.038183 -2314.4341 0 1116000 -2314.435 -2314.435 -12.091589 -18.025773 0.78094216 -19.029935 -2314.435 0 1116100 -2314.435 -2314.435 21.189622 43.090332 -33.210401 53.688934 -2314.435 0 1116200 -2314.435 -2314.435 13.941777 14.214016 11.026561 16.584755 -2314.435 0 1116300 -2314.435 -2314.435 -2.4930411 -1.689988 -3.3871347 -2.4020006 -2314.435 0 1116400 -2314.435 -2314.435 0.0091147969 0.020563315 0.026399902 -0.019618826 -2314.435 0 1116500 -2314.435 -2314.435 0.00092418088 0.0055855652 0.005949969 -0.0087629915 -2314.435 0 1116600 -2314.435 -2314.435 -2.1904307e-07 -1.043315e-05 -1.1324466e-05 2.1100487e-05 -2314.435 0 1116667 -2314.435 -2314.435 8.3535922e-08 5.2797547e-08 4.667081e-08 1.5113941e-07 -2314.435 0 Loop time of 1.41835 on 1 procs for 871 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.1864889 -2314.4350392 -2314.4350392 Force two-norm initial, final = 31.9137 2.83111e-10 Force max component initial, final = 30.609 1.6333e-10 Final line search alpha, max atom move = 1 1.6333e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94355 | 0.94355 | 0.94355 | 0.0 | 66.52 Neigh | 0.30505 | 0.30505 | 0.30505 | 0.0 | 21.51 Comm | 0.059772 | 0.059772 | 0.059772 | 0.0 | 4.21 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.05 Other | | 0.1091 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 343 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116667 -2312.5301 -2312.5301 8993.8582 -196.06324 -112.72321 27290.361 -2312.5301 0 1116700 -2312.7376 -2312.7376 -1695.47 -602.75507 -2776.9688 -1706.6862 -2312.7376 0 1116800 -2312.7556 -2312.7556 25.137769 53.703037 1.108129 20.602143 -2312.7556 0 1116900 -2312.7558 -2312.7558 -23.512551 -9.0080241 -38.960918 -22.56871 -2312.7558 0 1117000 -2312.7559 -2312.7559 3.3114888 -0.70570297 5.2307701 5.4093994 -2312.7559 0 1117051 -2312.7559 -2312.7559 -1.230703 -0.3401435 -0.9549027 -2.3970629 -2312.7559 0 Loop time of 0.695366 on 1 procs for 384 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.53007921 -2312.75586363 -2312.75586363 Force two-norm initial, final = 30.7092 0.00308946 Force max component initial, final = 29.5112 0.00259201 Final line search alpha, max atom move = 1 0.00259201 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41743 | 0.41743 | 0.41743 | 0.0 | 60.03 Neigh | 0.19831 | 0.19831 | 0.19831 | 0.0 | 28.52 Comm | 0.031098 | 0.031098 | 0.031098 | 0.0 | 4.47 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.04 Other | | 0.04814 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 223 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117051 -2311.0626 -2311.0626 8081.5732 -679.98035 38.442125 24886.258 -2311.0626 0 1117100 -2311.2408 -2311.2408 3.7741845 221.8726 33.575672 -244.12572 -2311.2408 0 1117200 -2311.2507 -2311.2507 0.66460197 -143.46182 43.961727 101.4939 -2311.2507 0 1117300 -2311.2507 -2311.2507 -38.806295 -0.80999566 -22.37473 -93.23416 -2311.2507 0 1117400 -2311.2507 -2311.2507 -9.4328142 -24.311689 0.87361644 -4.8603703 -2311.2507 0 1117500 -2311.2507 -2311.2507 0.27152855 0.60261767 1.7042363 -1.4922683 -2311.2507 0 1117600 -2311.2507 -2311.2507 0.25231589 -0.23669797 -0.7454614 1.739107 -2311.2507 0 1117700 -2311.2507 -2311.2507 -0.51242155 -0.66508491 -1.5420934 0.66991364 -2311.2507 0 1117800 -2311.2507 -2311.2507 -0.031111218 -0.052220924 -0.040788528 -0.00032420126 -2311.2507 0 1117900 -2311.2507 -2311.2507 -0.00070215729 -0.0005886371 -0.00016885033 -0.0013489845 -2311.2507 0 1118000 -2311.2507 -2311.2507 7.1367267e-06 0.00024451122 -0.00013042675 -9.267429e-05 -2311.2507 0 1118100 -2311.2507 -2311.2507 -5.378478e-08 8.4229794e-07 5.104676e-07 -1.5141199e-06 -2311.2507 0 1118157 -2311.2507 -2311.2507 5.7865932e-09 2.8312444e-08 4.3774714e-09 -1.5330136e-08 -2311.2507 0 Loop time of 1.64389 on 1 procs for 1106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.06262501 -2311.25074804 -2311.25074804 Force two-norm initial, final = 28.0032 5.60703e-11 Force max component initial, final = 26.9273 3.06541e-11 Final line search alpha, max atom move = 1 3.06541e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2139 | 1.2139 | 1.2139 | 0.0 | 73.84 Neigh | 0.22794 | 0.22794 | 0.22794 | 0.0 | 13.87 Comm | 0.064496 | 0.064496 | 0.064496 | 0.0 | 3.92 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.06 Other | | 0.1363 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 Neighbor list builds = 253 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118157 -2311.5364 -2311.5364 -1425.0608 -337.63649 404.90287 -4342.4487 -2311.5364 0 1118200 -2311.5426 -2311.5426 -8.580567 153.64204 -77.253012 -102.13073 -2311.5426 0 1118300 -2311.5431 -2311.5431 15.88575 -2.4651753 21.880573 28.241853 -2311.5431 0 1118400 -2311.5431 -2311.5431 -4.5069804 -8.699982 -1.4985322 -3.3224271 -2311.5431 0 1118500 -2311.5431 -2311.5431 2.7718365 2.7416611 4.7346198 0.83922866 -2311.5431 0 1118600 -2311.5431 -2311.5431 -0.071235189 -0.093282027 -0.13049903 0.010075489 -2311.5431 0 1118700 -2311.5431 -2311.5431 -0.024878158 -0.097029225 -0.05107552 0.073470273 -2311.5431 0 1118800 -2311.5431 -2311.5431 -6.2673876e-05 -0.00062874342 0.00029484105 0.00014588074 -2311.5431 0 1118900 -2311.5431 -2311.5431 -3.8234459e-06 5.4898441e-06 -3.9349925e-05 2.2389744e-05 -2311.5431 0 1118978 -2311.5431 -2311.5431 -2.4556078e-06 1.6058346e-07 -1.6029369e-06 -5.92447e-06 -2311.5431 0 Loop time of 1.20941 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.53639504 -2311.54310846 -2311.54310846 Force two-norm initial, final = 4.91444 6.67731e-09 Force max component initial, final = 4.7012 6.41394e-09 Final line search alpha, max atom move = 1 6.41394e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9014 | 0.9014 | 0.9014 | 0.0 | 74.53 Neigh | 0.15633 | 0.15633 | 0.15633 | 0.0 | 12.93 Comm | 0.047949 | 0.047949 | 0.047949 | 0.0 | 3.96 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.06 Other | | 0.1029 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 174 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 : 1118978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118978 -2310.0892 -2310.0892 7116.7033 -880.65219 274.87744 21955.885 -2310.0892 0 1119000 -2310.2208 -2310.2208 1191.2228 250.32456 -819.57684 4142.9208 -2310.2208 0 1119100 -2310.2351 -2310.2351 -105.40379 -111.03064 -24.436712 -180.74401 -2310.2351 0 1119200 -2310.2355 -2310.2355 6.4614201 5.311329 3.8687985 10.204133 -2310.2355 0 1119300 -2310.2355 -2310.2355 3.853285 4.1427056 0.17092525 7.2462242 -2310.2355 0 1119400 -2310.2355 -2310.2355 1.1823598 2.3015464 4.1835822 -2.9380491 -2310.2355 0 1119500 -2310.2355 -2310.2355 -0.072093686 -0.12033086 -0.10074871 0.0047985109 -2310.2355 0 1119600 -2310.2355 -2310.2355 -0.30199563 -0.090862414 -0.050334703 -0.76478978 -2310.2355 0 1119700 -2310.2355 -2310.2355 0.093339555 0.046943889 0.36529499 -0.13222022 -2310.2355 0 1119800 -2310.2355 -2310.2355 0.00037427655 0.00055778441 0.001196633 -0.0006315878 -2310.2355 0 1119900 -2310.2355 -2310.2355 3.9267791e-05 2.7773869e-06 -0.00011461241 0.00022963839 -2310.2355 0 1119909 -2310.2355 -2310.2355 -6.9505377e-06 -1.2940983e-05 -1.5115584e-05 7.2049543e-06 -2310.2355 0 Loop time of 1.41774 on 1 procs for 931 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.08924445 -2310.23547788 -2310.23547788 Force two-norm initial, final = 24.7005 5.22025e-08 Force max component initial, final = 23.7671 1.63699e-08 Final line search alpha, max atom move = 1 1.63699e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0209 | 1.0209 | 1.0209 | 0.0 | 72.01 Neigh | 0.22166 | 0.22166 | 0.22166 | 0.0 | 15.63 Comm | 0.057248 | 0.057248 | 0.057248 | 0.0 | 4.04 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.06 Other | | 0.1169 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59535 ave 59535 max 59535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59535 Ave neighs/atom = 513.233 Neighbor list builds = 246 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119909 -2309.0164 -2309.0164 5936.6539 -1217.6892 266.73872 18760.912 -2309.0164 0 1120000 -2309.1236 -2309.1236 -75.748319 357.97276 -272.93516 -312.28256 -2309.1236 0 1120100 -2309.1245 -2309.1245 -41.628973 1.1839438 -81.416905 -44.653957 -2309.1245 0 1120200 -2309.1246 -2309.1246 21.81931 -41.956818 39.865329 67.54942 -2309.1246 0 1120300 -2309.1246 -2309.1246 1.751061 1.9776987 0.9079088 2.3675754 -2309.1246 0 1120400 -2309.1246 -2309.1246 -0.19948841 0.095983056 -0.093348967 -0.60109933 -2309.1246 0 1120500 -2309.1246 -2309.1246 0.047096181 -0.38728642 0.3599792 0.16859576 -2309.1246 0 1120600 -2309.1246 -2309.1246 0.029117904 0.14653354 -0.11285012 0.053670297 -2309.1246 0 1120700 -2309.1246 -2309.1246 0.00051896488 -0.002098449 -0.006009548 0.0096648916 -2309.1246 0 1120800 -2309.1246 -2309.1246 6.6993847e-06 4.151168e-05 3.9146019e-05 -6.0559545e-05 -2309.1246 0 1120805 -2309.1246 -2309.1246 -7.1546414e-05 -1.3421796e-05 -0.00021350763 1.2290181e-05 -2309.1246 0 Loop time of 1.35247 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.01639752 -2309.12456318 -2309.12456318 Force two-norm initial, final = 21.1306 2.48804e-07 Force max component initial, final = 20.3188 2.31326e-07 Final line search alpha, max atom move = 1 2.31326e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98421 | 0.98421 | 0.98421 | 0.0 | 72.77 Neigh | 0.20185 | 0.20185 | 0.20185 | 0.0 | 14.92 Comm | 0.05395 | 0.05395 | 0.05395 | 0.0 | 3.99 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.06 Other | | 0.1115 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 224 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120805 -2308.1318 -2308.1318 4955.3171 -1101.9908 286.97955 15680.963 -2308.1318 0 1120900 -2308.2073 -2308.2073 -103.40149 -158.13893 -138.71661 -13.348934 -2308.2073 0 1121000 -2308.2077 -2308.2077 -5.7807549 -6.8604398 -7.5248536 -2.9569713 -2308.2077 0 1121100 -2308.2077 -2308.2077 -15.907491 -16.750098 -30.903467 -0.068909574 -2308.2077 0 1121200 -2308.2077 -2308.2077 0.12845314 -0.83482464 2.0432379 -0.82305382 -2308.2077 0 1121300 -2308.2077 -2308.2077 0.24401891 0.045868373 0.41795557 0.26823278 -2308.2077 0 1121400 -2308.2077 -2308.2077 0.027869377 0.040644543 0.028963345 0.014000242 -2308.2077 0 1121500 -2308.2077 -2308.2077 0.016146554 0.021647104 0.029445726 -0.0026531692 -2308.2077 0 1121600 -2308.2077 -2308.2077 -6.4127284e-05 -0.00015866058 -0.00024467681 0.00021095554 -2308.2077 0 1121700 -2308.2077 -2308.2077 -1.1946662e-06 5.6719788e-07 -3.3651849e-07 -3.8146779e-06 -2308.2077 0 1121755 -2308.2077 -2308.2077 -3.1450156e-07 -8.2006244e-07 1.8100893e-06 -1.9335316e-06 -2308.2077 0 Loop time of 1.40495 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.13183961 -2308.2077199 -2308.2077199 Force two-norm initial, final = 17.6583 3.54364e-09 Force max component initial, final = 16.9905 2.09501e-09 Final line search alpha, max atom move = 1 2.09501e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0393 | 1.0393 | 1.0393 | 0.0 | 73.97 Neigh | 0.19153 | 0.19153 | 0.19153 | 0.0 | 13.63 Comm | 0.055495 | 0.055495 | 0.055495 | 0.0 | 3.95 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.06 Other | | 0.1177 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 212 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121755 -2307.4275 -2307.4275 3836.6787 -1070.0752 161.5213 12418.59 -2307.4275 0 1121800 -2307.4736 -2307.4736 45.699948 -989.40652 795.53919 330.96717 -2307.4736 0 1121900 -2307.4763 -2307.4763 150.1317 203.76977 249.05748 -2.4321576 -2307.4763 0 1122000 -2307.4764 -2307.4764 -12.564471 31.627075 -23.279771 -46.040716 -2307.4764 0 1122100 -2307.4764 -2307.4764 0.66647266 -2.5468123 1.1461985 3.4000318 -2307.4764 0 1122200 -2307.4764 -2307.4764 0.82909168 4.644299 0.083703068 -2.2407271 -2307.4764 0 1122269 -2307.4764 -2307.4764 0.1208282 0.30665638 -0.00068085835 0.056509079 -2307.4764 0 Loop time of 0.86132 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.42750378 -2307.47637575 -2307.47637575 Force two-norm initial, final = 14.0037 0.000562469 Force max component initial, final = 13.4607 0.000332501 Final line search alpha, max atom move = 1 0.000332501 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56389 | 0.56389 | 0.56389 | 0.0 | 65.47 Neigh | 0.19603 | 0.19603 | 0.19603 | 0.0 | 22.76 Comm | 0.036655 | 0.036655 | 0.036655 | 0.0 | 4.26 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.05 Other | | 0.06424 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 216 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122269 -2306.8957 -2306.8957 2831.8173 -942.58209 110.33713 9327.697 -2306.8957 0 1122300 -2306.9216 -2306.9216 118.41358 117.31722 -49.921321 287.84486 -2306.9216 0 1122400 -2306.9238 -2306.9238 7.9889619 10.167509 2.5300042 11.269373 -2306.9238 0 1122500 -2306.9238 -2306.9238 -3.0480515 4.1342806 -1.2862269 -11.992208 -2306.9238 0 1122600 -2306.9238 -2306.9238 0.11258348 -0.24337103 0.90577203 -0.32465055 -2306.9238 0 1122700 -2306.9238 -2306.9238 0.11292977 -2.3136054 -1.1397533 3.7921481 -2306.9238 0 1122800 -2306.9238 -2306.9238 0.099330187 -0.25037004 0.070873498 0.47748711 -2306.9238 0 1122900 -2306.9238 -2306.9238 0.34571868 2.3656046 -1.174044 -0.15440457 -2306.9238 0 1123000 -2306.9238 -2306.9238 -0.055373227 0.010361964 -0.0024160194 -0.17406562 -2306.9238 0 1123100 -2306.9238 -2306.9238 -0.014946271 0.051518115 -0.017712118 -0.07864481 -2306.9238 0 1123200 -2306.9238 -2306.9238 0.001466436 0.00039870897 0.0087129904 -0.0047123914 -2306.9238 0 1123300 -2306.9238 -2306.9238 1.3130713e-05 2.2041582e-05 2.2957747e-05 -5.6071912e-06 -2306.9238 0 1123312 -2306.9238 -2306.9238 0.00018925531 7.2260056e-05 0.00021684395 0.00027866193 -2306.9238 0 Loop time of 1.49856 on 1 procs for 1043 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.89568405 -2306.9237856 -2306.9237856 Force two-norm initial, final = 10.5338 3.98669e-07 Force max component initial, final = 10.1135 3.02139e-07 Final line search alpha, max atom move = 1 3.02139e-07 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1453 | 1.1453 | 1.1453 | 0.0 | 76.43 Neigh | 0.16506 | 0.16506 | 0.16506 | 0.0 | 11.01 Comm | 0.057993 | 0.057993 | 0.057993 | 0.0 | 3.87 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.06 Other | | 0.129 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 182 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123312 -2306.5283 -2306.5283 1996.7131 -635.46154 119.32868 6506.2722 -2306.5283 0 1123400 -2306.5417 -2306.5417 -83.086035 88.423829 43.537106 -381.21904 -2306.5417 0 1123500 -2306.5419 -2306.5419 1.037111 -3.1662894 3.7193112 2.5583113 -2306.5419 0 1123600 -2306.5419 -2306.5419 -0.49861258 -0.42007558 -0.34212375 -0.73363841 -2306.5419 0 1123700 -2306.5419 -2306.5419 0.018092043 0.88890752 -0.15301929 -0.6816121 -2306.5419 0 1123800 -2306.5419 -2306.5419 -0.1593033 0.14706001 -0.5868911 -0.038078807 -2306.5419 0 1123900 -2306.5419 -2306.5419 -0.23440035 -0.1024234 -0.089059438 -0.5117182 -2306.5419 0 1124000 -2306.5419 -2306.5419 -0.0024148226 0.017172616 -0.11180731 0.087390222 -2306.5419 0 1124100 -2306.5419 -2306.5419 0.0021218631 0.0013656864 0.00031247465 0.0046874281 -2306.5419 0 1124200 -2306.5419 -2306.5419 8.90751e-07 -3.9434969e-05 -8.6611841e-05 0.00012871906 -2306.5419 0 1124300 -2306.5419 -2306.5419 7.5554359e-06 3.0074393e-06 5.2402603e-06 1.4418608e-05 -2306.5419 0 1124400 -2306.5419 -2306.5419 9.2220486e-08 9.1956193e-08 1.4768433e-07 3.7020934e-08 -2306.5419 0 1124415 -2306.5419 -2306.5419 -2.8136853e-07 -2.3759264e-07 -5.6542444e-07 -4.1088509e-08 -2306.5419 0 Loop time of 1.53257 on 1 procs for 1103 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.52826742 -2306.54193811 -2306.54193811 Force two-norm initial, final = 7.33933 7.53052e-10 Force max component initial, final = 7.05603 6.13291e-10 Final line search alpha, max atom move = 1 6.13291e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2083 | 1.2083 | 1.2083 | 0.0 | 78.84 Neigh | 0.1267 | 0.1267 | 0.1267 | 0.0 | 8.27 Comm | 0.058506 | 0.058506 | 0.058506 | 0.0 | 3.82 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.06 Other | | 0.1379 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124415 -2306.3203 -2306.3203 1167.4696 -283.00546 110.23073 3675.1836 -2306.3203 0 1124500 -2306.3246 -2306.3246 184.34196 257.25937 105.5766 190.18992 -2306.3246 0 1124600 -2306.3247 -2306.3247 1.0078187 1.3004012 0.070483253 1.6525717 -2306.3247 0 1124700 -2306.3247 -2306.3247 -0.93011869 -5.4885813 0.12691029 2.571315 -2306.3247 0 1124800 -2306.3247 -2306.3247 0.070440554 -1.2896567 -1.8086882 3.3096666 -2306.3247 0 1124900 -2306.3247 -2306.3247 0.10668682 0.14987506 1.2193296 -1.0491442 -2306.3247 0 1125000 -2306.3247 -2306.3247 -0.017740944 -0.066983631 -0.012942815 0.026703613 -2306.3247 0 1125100 -2306.3247 -2306.3247 0.036802235 0.013591658 0.06763444 0.029180606 -2306.3247 0 1125200 -2306.3247 -2306.3247 -0.000112806 -0.00011260784 -0.00011256509 -0.00011324508 -2306.3247 0 1125300 -2306.3247 -2306.3247 -1.2602591e-06 -3.1061631e-06 4.1075133e-06 -4.7821275e-06 -2306.3247 0 1125310 -2306.3247 -2306.3247 -9.3331348e-08 9.6716513e-08 -1.8776267e-07 -1.8894788e-07 -2306.3247 0 Loop time of 1.28641 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.32028568 -2306.32472378 -2306.32472378 Force two-norm initial, final = 4.13941 7.83159e-10 Force max component initial, final = 3.98638 2.04948e-10 Final line search alpha, max atom move = 1 2.04948e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98315 | 0.98315 | 0.98315 | 0.0 | 76.43 Neigh | 0.13939 | 0.13939 | 0.13939 | 0.0 | 10.84 Comm | 0.050819 | 0.050819 | 0.050819 | 0.0 | 3.95 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.06 Other | | 0.1121 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 154 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125310 -2306.2704 -2306.2704 298.49345 -52.397076 13.843624 934.0338 -2306.2704 0 1125400 -2306.2707 -2306.2707 38.211577 12.420092 -2.6423308 104.85697 -2306.2707 0 1125500 -2306.2707 -2306.2707 -4.7916273 0.68626844 -9.8705791 -5.1905712 -2306.2707 0 1125600 -2306.2707 -2306.2707 0.20301347 0.22425323 0.49821192 -0.11342474 -2306.2707 0 1125700 -2306.2707 -2306.2707 0.084309972 0.14486919 0.30486531 -0.19680459 -2306.2707 0 1125800 -2306.2707 -2306.2707 0.057505174 0.016101275 0.098357171 0.058057076 -2306.2707 0 1125900 -2306.2707 -2306.2707 0.040352086 0.016214546 0.060237476 0.044604235 -2306.2707 0 1125910 -2306.2707 -2306.2707 0.059482544 0.093606653 0.082594489 0.0022464891 -2306.2707 0 Loop time of 0.855039 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 = -2306.27038275 -2306.27066798 -2306.27066798 Force two-norm initial, final = 1.0491 0.000153376 Force max component initial, final = 1.01322 0.000101545 Final line search alpha, max atom move = 1 0.000101545 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67136 | 0.67136 | 0.67136 | 0.0 | 78.52 Neigh | 0.07601 | 0.07601 | 0.07601 | 0.0 | 8.89 Comm | 0.032171 | 0.032171 | 0.032171 | 0.0 | 3.76 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.06 Other | | 0.07488 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 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 : 1125910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125910 -2306.3775 -2306.3775 -544.85272 139.65108 -12.304089 -1761.9052 -2306.3775 0 1126000 -2306.3785 -2306.3785 1.4370461 26.744352 -117.52204 95.088823 -2306.3785 0 1126100 -2306.3785 -2306.3785 1.5414119 1.5246986 1.5311832 1.5683538 -2306.3785 0 1126200 -2306.3785 -2306.3785 0.059052209 0.030431668 0.70723887 -0.56051392 -2306.3785 0 1126300 -2306.3785 -2306.3785 -0.058140615 -0.11359257 -0.066686892 0.0058576139 -2306.3785 0 1126400 -2306.3785 -2306.3785 -0.0042563493 0.0027189361 -0.012789138 -0.0026988457 -2306.3785 0 1126500 -2306.3785 -2306.3785 -0.0021586671 0.00073642807 -0.0011928012 -0.0060196282 -2306.3785 0 1126600 -2306.3785 -2306.3785 -5.3929356e-05 -8.3635816e-05 3.9859937e-05 -0.00011801219 -2306.3785 0 1126687 -2306.3785 -2306.3785 1.0937798e-07 -3.214118e-08 4.2062811e-07 -6.0353002e-08 -2306.3785 0 Loop time of 1.11545 on 1 procs for 777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.3774882 -2306.37854086 -2306.37854086 Force two-norm initial, final = 1.98362 4.98177e-10 Force max component initial, final = 1.91133 4.56281e-10 Final line search alpha, max atom move = 1 4.56281e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86675 | 0.86675 | 0.86675 | 0.0 | 77.70 Neigh | 0.10826 | 0.10826 | 0.10826 | 0.0 | 9.71 Comm | 0.042354 | 0.042354 | 0.042354 | 0.0 | 3.80 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.06 Other | | 0.09726 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 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 : 1126687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126687 -2306.6418 -2306.6418 -1351.7341 429.17948 -116.12671 -4368.2552 -2306.6418 0 1126700 -2306.6471 -2306.6471 -197.74299 -181.03254 -163.05046 -249.14596 -2306.6471 0 1126800 -2306.6484 -2306.6484 -38.840128 -6.9680204 -84.990299 -24.562063 -2306.6484 0 1126900 -2306.6484 -2306.6484 2.5816654 -0.18580913 2.1702249 5.7605805 -2306.6484 0 1127000 -2306.6484 -2306.6484 2.3187843 1.7045924 2.120147 3.1316137 -2306.6484 0 1127100 -2306.6484 -2306.6484 0.080667114 -0.12425311 0.091895309 0.27435915 -2306.6484 0 1127200 -2306.6484 -2306.6484 0.025493518 -0.02002226 0.0095486579 0.086954155 -2306.6484 0 1127300 -2306.6484 -2306.6484 0.03617941 0.031594358 -0.0098177677 0.08676164 -2306.6484 0 1127400 -2306.6484 -2306.6484 -0.006353659 -0.0078512092 -0.0047171665 -0.0064926012 -2306.6484 0 1127500 -2306.6484 -2306.6484 6.5641411e-06 1.0445849e-05 2.5184079e-06 6.7281664e-06 -2306.6484 0 1127518 -2306.6484 -2306.6484 9.7063471e-07 -2.4701954e-07 3.043322e-06 1.1560166e-07 -2306.6484 0 Loop time of 1.22084 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 = -2306.64182283 -2306.64843592 -2306.64843592 Force two-norm initial, final = 4.92786 3.66906e-09 Force max component initial, final = 4.7385 3.30092e-09 Final line search alpha, max atom move = 1 3.30092e-09 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93055 | 0.93055 | 0.93055 | 0.0 | 76.22 Neigh | 0.13941 | 0.13941 | 0.13941 | 0.0 | 11.42 Comm | 0.046552 | 0.046552 | 0.046552 | 0.0 | 3.81 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.06 Other | | 0.1034 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59479 ave 59479 max 59479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59479 Ave neighs/atom = 512.75 Neighbor list builds = 152 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127518 -2307.0675 -2307.0675 -2132.4242 599.27353 -93.662423 -6902.8837 -2307.0675 0 1127600 -2307.0842 -2307.0842 49.32731 52.269864 212.63534 -116.92327 -2307.0842 0 1127700 -2307.0844 -2307.0844 -8.5393892 -12.477868 -13.455667 0.31536694 -2307.0844 0 1127800 -2307.0844 -2307.0844 -0.33532157 -4.0425561 14.282249 -11.245658 -2307.0844 0 1127900 -2307.0844 -2307.0844 -3.0238092 -1.0112249 0.53185825 -8.592061 -2307.0844 0 1128000 -2307.0844 -2307.0844 0.14531802 -0.48886245 0.30587322 0.61894331 -2307.0844 0 1128100 -2307.0844 -2307.0844 0.30028628 0.80975253 0.28400222 -0.1928959 -2307.0844 0 1128106 -2307.0844 -2307.0844 -0.028433055 -0.34472601 -0.011677406 0.27110425 -2307.0844 0 Loop time of 0.944577 on 1 procs for 588 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 = -2307.06754017 -2307.08444374 -2307.08444374 Force two-norm initial, final = 7.77976 0.000683344 Force max component initial, final = 7.48708 0.000373825 Final line search alpha, max atom move = 1 0.000373825 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65765 | 0.65765 | 0.65765 | 0.0 | 69.62 Neigh | 0.17483 | 0.17483 | 0.17483 | 0.0 | 18.51 Comm | 0.038259 | 0.038259 | 0.038259 | 0.0 | 4.05 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.05 Other | | 0.07326 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59471 ave 59471 max 59471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59471 Ave neighs/atom = 512.681 Neighbor list builds = 192 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128106 -2307.6609 -2307.6609 -2944.7246 765.74432 -165.26429 -9434.6537 -2307.6609 0 1128200 -2307.6928 -2307.6928 7.3423647 -378.91857 243.92538 157.02029 -2307.6928 0 1128300 -2307.693 -2307.693 -21.026188 -25.62317 9.6254917 -47.080884 -2307.693 0 1128400 -2307.693 -2307.693 -0.15912559 -2.6444066 8.61594 -6.4489102 -2307.693 0 1128500 -2307.693 -2307.693 1.7299463 -0.46627904 6.8977898 -1.2416719 -2307.693 0 1128600 -2307.693 -2307.693 -1.6142571 -1.0364351 -1.8874019 -1.9189344 -2307.693 0 1128700 -2307.693 -2307.693 -0.0052255895 0.00079851189 -0.0045117481 -0.011963532 -2307.693 0 1128800 -2307.693 -2307.693 -8.9548926e-05 -0.0008373688 8.0397399e-05 0.00048832462 -2307.693 0 1128900 -2307.693 -2307.693 -5.5409617e-08 -1.248152e-08 1.8605422e-08 -1.7235275e-07 -2307.693 0 1129000 -2307.693 -2307.693 -1.9218201e-08 -5.6373425e-08 -1.3392169e-07 1.3264051e-07 -2307.693 0 1129022 -2307.693 -2307.693 -4.1678834e-08 6.6032889e-09 1.002872e-08 -1.4166851e-07 -2307.693 0 Loop time of 1.40173 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.66090357 -2307.69304373 -2307.69304373 Force two-norm initial, final = 10.6286 1.7359e-10 Force max component initial, final = 10.2312 1.53629e-10 Final line search alpha, max atom move = 1 1.53629e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0436 | 1.0436 | 1.0436 | 0.0 | 74.45 Neigh | 0.18899 | 0.18899 | 0.18899 | 0.0 | 13.48 Comm | 0.053933 | 0.053933 | 0.053933 | 0.0 | 3.85 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.05 Other | | 0.1143 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129022 -2308.4297 -2308.4297 -3704.7407 918.19601 -188.00585 -11844.412 -2308.4297 0 1129100 -2308.4811 -2308.4811 99.790433 37.830474 191.64385 69.896977 -2308.4811 0 1129200 -2308.4818 -2308.4818 -30.276265 -88.049585 12.544774 -15.323983 -2308.4818 0 1129300 -2308.4818 -2308.4818 -4.4771345 -6.0037568 0.61322674 -8.0408734 -2308.4818 0 1129400 -2308.4818 -2308.4818 0.51850067 -3.4119808 4.636613 0.33086983 -2308.4818 0 1129500 -2308.4818 -2308.4818 6.846894 13.667064 3.295637 3.577981 -2308.4818 0 1129583 -2308.4818 -2308.4818 -0.0082378645 -0.41750033 -1.0192818 1.4120686 -2308.4818 0 Loop time of 0.999047 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.42966065 -2308.48184363 -2308.48184363 Force two-norm initial, final = 13.3454 0.00214937 Force max component initial, final = 12.8411 0.00153089 Final line search alpha, max atom move = 1 0.00153089 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62675 | 0.62675 | 0.62675 | 0.0 | 62.73 Neigh | 0.25849 | 0.25849 | 0.25849 | 0.0 | 25.87 Comm | 0.042737 | 0.042737 | 0.042737 | 0.0 | 4.28 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.05 Other | | 0.0705 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59431 ave 59431 max 59431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59431 Ave neighs/atom = 512.336 Neighbor list builds = 283 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129583 -2309.3825 -2309.3825 -4498.4305 969.13154 -232.8814 -14231.542 -2309.3825 0 1129600 -2309.4471 -2309.4471 -1676.3999 -2837.8194 473.80696 -2665.1872 -2309.4471 0 1129700 -2309.4589 -2309.4589 227.38656 292.39765 76.236683 313.52534 -2309.4589 0 1129800 -2309.4594 -2309.4594 -5.6709732 -10.495751 3.538218 -10.055387 -2309.4594 0 1129900 -2309.4594 -2309.4594 -27.47887 29.944489 -55.880175 -56.500925 -2309.4594 0 1130000 -2309.4594 -2309.4594 -2.2369516 -2.1400635 -2.6407093 -1.9300821 -2309.4594 0 1130100 -2309.4594 -2309.4594 -0.0098286111 0.017080428 -0.096632839 0.050066578 -2309.4594 0 1130200 -2309.4594 -2309.4594 0.0045562432 0.0073439592 0.0065687776 -0.00024400728 -2309.4594 0 1130300 -2309.4594 -2309.4594 -7.2906324e-06 3.0325903e-05 -4.8930347e-05 -3.2674527e-06 -2309.4594 0 1130381 -2309.4594 -2309.4594 -2.5808808e-06 -2.6290518e-06 -2.158787e-06 -2.9548036e-06 -2309.4594 0 Loop time of 1.29924 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.3825106 -2309.45941264 -2309.45941264 Force two-norm initial, final = 16.0291 4.94546e-09 Force max component initial, final = 15.424 3.2024e-09 Final line search alpha, max atom move = 1 3.2024e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93318 | 0.93318 | 0.93318 | 0.0 | 71.82 Neigh | 0.21538 | 0.21538 | 0.21538 | 0.0 | 16.58 Comm | 0.050452 | 0.050452 | 0.050452 | 0.0 | 3.88 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.05 Other | | 0.0994 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 236 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130381 -2310.5252 -2310.5252 -5311.4398 896.13149 -233.88638 -16596.565 -2310.5252 0 1130400 -2310.6147 -2310.6147 -350.44744 -282.99735 -632.58579 -135.75918 -2310.6147 0 1130500 -2310.6312 -2310.6312 -398.93695 -587.89884 -693.86852 84.956526 -2310.6312 0 1130600 -2310.6314 -2310.6314 2.6224693 0.65144298 15.210991 -7.9950264 -2310.6314 0 1130700 -2310.6315 -2310.6315 -0.4718076 11.289358 -8.0301974 -4.6745831 -2310.6315 0 1130800 -2310.6315 -2310.6315 1.190742 0.73098422 1.0445946 1.7966473 -2310.6315 0 1130900 -2310.6315 -2310.6315 0.046950654 0.0052790077 0.11941658 0.016156373 -2310.6315 0 1131000 -2310.6315 -2310.6315 0.0032601545 0.0045500606 -0.0057281549 0.010958558 -2310.6315 0 1131100 -2310.6315 -2310.6315 -0.0010703446 -0.0014499856 -0.00038924375 -0.0013718043 -2310.6315 0 1131170 -2310.6315 -2310.6315 3.2171097e-08 3.8868291e-08 -5.7639355e-09 6.3408935e-08 -2310.6315 0 Loop time of 1.25726 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.52517381 -2310.63145432 -2310.63145432 Force two-norm initial, final = 18.6765 9.1434e-11 Force max component initial, final = 17.9802 6.86957e-11 Final line search alpha, max atom move = 1 6.86957e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88143 | 0.88143 | 0.88143 | 0.0 | 70.11 Neigh | 0.22431 | 0.22431 | 0.22431 | 0.0 | 17.84 Comm | 0.051286 | 0.051286 | 0.051286 | 0.0 | 4.08 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.05 Other | | 0.0994 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 244 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131170 -2311.8602 -2311.8602 -6053.6641 694.64945 -160.81728 -18694.824 -2311.8602 0 1131200 -2311.9843 -2311.9843 -590.48245 -554.13234 -407.50185 -809.81317 -2311.9843 0 1131300 -2311.9983 -2311.9983 -478.34723 -512.24698 -775.35255 -147.44217 -2311.9983 0 1131400 -2311.9988 -2311.9988 -7.6567828 -8.5889446 -0.67876884 -13.702635 -2311.9988 0 1131500 -2311.9988 -2311.9988 -7.3377576 -46.295816 -38.151737 62.43428 -2311.9988 0 1131600 -2311.9988 -2311.9988 -11.771631 -16.327453 -1.4471268 -17.540313 -2311.9988 0 1131700 -2311.9988 -2311.9988 0.43097129 2.7264078 -0.31956257 -1.1139314 -2311.9988 0 1131800 -2311.9988 -2311.9988 0.017051724 -0.45539939 0.24230678 0.26424778 -2311.9988 0 1131900 -2311.9988 -2311.9988 0.00018357414 0.00018525332 0.00017186678 0.00019360232 -2311.9988 0 1132000 -2311.9988 -2311.9988 1.7141918e-06 1.7301125e-06 8.9777276e-07 2.5146901e-06 -2311.9988 0 1132091 -2311.9988 -2311.9988 -4.328528e-07 -9.049659e-07 -1.6384696e-07 -2.2974552e-07 -2311.9988 0 Loop time of 1.44738 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.86018461 -2311.99878423 -2311.99878423 Force two-norm initial, final = 21.0293 1.03285e-09 Force max component initial, final = 20.2441 9.79379e-10 Final line search alpha, max atom move = 1 9.79379e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0347 | 1.0347 | 1.0347 | 0.0 | 71.48 Neigh | 0.23729 | 0.23729 | 0.23729 | 0.0 | 16.39 Comm | 0.058006 | 0.058006 | 0.058006 | 0.0 | 4.01 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.05 Other | | 0.1165 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 262 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132091 -2313.3802 -2313.3802 -6698.9131 488.04783 -93.932282 -20490.855 -2313.3802 0 1132100 -2313.4972 -2313.4972 4994.9621 2688.0218 12115.855 181.01007 -2313.4972 0 1132200 -2313.5489 -2313.5489 -41.086003 -113.99375 252.09992 -261.36418 -2313.5489 0 1132300 -2313.5495 -2313.5495 -10.214215 -7.7345807 -20.088612 -2.8194529 -2313.5495 0 1132400 -2313.5496 -2313.5496 0.52773702 -4.4261668 7.1590375 -1.1496597 -2313.5496 0 1132500 -2313.5496 -2313.5496 0.80027474 -1.3880275 -2.9340007 6.7228524 -2313.5496 0 1132600 -2313.5496 -2313.5496 1.379438 1.1406936 -0.79975423 3.7973747 -2313.5496 0 1132700 -2313.5496 -2313.5496 0.12987592 0.091415367 0.037553226 0.26065916 -2313.5496 0 1132757 -2313.5496 -2313.5496 -0.11540863 -0.11450703 0.1656295 -0.39734835 -2313.5496 0 Loop time of 1.10204 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.38015342 -2313.54957168 -2313.54957168 Force two-norm initial, final = 23.0476 0.000541023 Force max component initial, final = 22.1774 0.000430068 Final line search alpha, max atom move = 1 0.000430068 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74679 | 0.74679 | 0.74679 | 0.0 | 67.76 Neigh | 0.22486 | 0.22486 | 0.22486 | 0.0 | 20.40 Comm | 0.045885 | 0.045885 | 0.045885 | 0.0 | 4.16 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.05 Other | | 0.08383 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 248 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132757 -2315.0515 -2315.0515 -7117.8665 42.246423 170.87203 -21566.718 -2315.0515 0 1132800 -2315.2336 -2315.2336 31.409865 8.5927914 -623.40616 709.04296 -2315.2336 0 1132900 -2315.2436 -2315.2436 -193.13674 -708.98063 223.18067 -93.610256 -2315.2436 0 1133000 -2315.2441 -2315.2441 -20.753059 -72.48457 -39.139227 49.364621 -2315.2441 0 1133100 -2315.2441 -2315.2441 -16.721942 -10.147281 -32.140378 -7.8781657 -2315.2441 0 1133200 -2315.2441 -2315.2441 -14.993119 -23.526955 -13.419916 -8.0324856 -2315.2441 0 1133274 -2315.2441 -2315.2441 0.0827135 -0.078905693 -0.15398017 0.48102637 -2315.2441 0 Loop time of 0.943808 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.05152756 -2315.24409651 -2315.24409651 Force two-norm initial, final = 24.2708 0.000582747 Force max component initial, final = 23.3287 0.000520357 Final line search alpha, max atom move = 1 0.000520357 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58016 | 0.58016 | 0.58016 | 0.0 | 61.47 Neigh | 0.25746 | 0.25746 | 0.25746 | 0.0 | 27.28 Comm | 0.040482 | 0.040482 | 0.040482 | 0.0 | 4.29 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.05 Other | | 0.06517 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 284 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133274 -2316.7991 -2316.7991 -7365.3174 -713.65665 343.16261 -21725.458 -2316.7991 0 1133300 -2316.9787 -2316.9787 -3277.6867 -4443.004 -2175.2005 -3214.8556 -2316.9787 0 1133400 -2316.997 -2316.997 42.441401 -315.62885 623.14407 -180.19101 -2316.997 0 1133500 -2316.998 -2316.998 -38.477388 21.935128 -40.326158 -97.041135 -2316.998 0 1133600 -2316.998 -2316.998 -88.334979 -105.99792 -143.43408 -15.572939 -2316.998 0 1133700 -2316.998 -2316.998 0.64346273 0.65971813 0.6223474 0.64832266 -2316.998 0 1133800 -2316.998 -2316.998 0.36170794 0.14553378 0.52912281 0.41046725 -2316.998 0 1133900 -2316.998 -2316.998 -0.01742469 -0.022792091 -0.015560611 -0.013921367 -2316.998 0 1134000 -2316.998 -2316.998 7.8453523e-06 0.00024515577 -4.0170931e-05 -0.00018144878 -2316.998 0 1134100 -2316.998 -2316.998 -5.3494926e-08 -1.8051072e-07 3.4997063e-07 -3.2994468e-07 -2316.998 0 1134200 -2316.998 -2316.998 -3.442275e-07 -4.5810327e-07 -4.0722319e-07 -1.6735604e-07 -2316.998 0 1134225 -2316.998 -2316.998 -5.4301304e-08 -8.4528839e-08 -7.2068029e-08 -6.3070428e-09 -2316.998 0 Loop time of 1.5013 on 1 procs for 951 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.79906545 -2316.99801857 -2316.99801857 Force two-norm initial, final = 24.4771 1.63289e-10 Force max component initial, final = 23.4869 9.13195e-11 Final line search alpha, max atom move = 1 9.13195e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0683 | 1.0683 | 1.0683 | 0.0 | 71.16 Neigh | 0.25441 | 0.25441 | 0.25441 | 0.0 | 16.95 Comm | 0.059777 | 0.059777 | 0.059777 | 0.0 | 3.98 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.06 Other | | 0.1177 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 280 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134225 -2318.4942 -2318.4942 -7092.0818 -1673.8675 773.53284 -20375.911 -2318.4942 0 1134300 -2318.6661 -2318.6661 280.11008 385.00314 337.16977 118.15731 -2318.6661 0 1134400 -2318.6705 -2318.6705 -33.309517 -8.7921364 -272.0295 180.89308 -2318.6705 0 1134500 -2318.6706 -2318.6706 15.352 23.632691 84.033598 -61.610288 -2318.6706 0 1134600 -2318.6706 -2318.6706 -1.8762077 -6.197505 0.3569844 0.21189744 -2318.6706 0 1134700 -2318.6706 -2318.6706 -1.5435292 4.8679059 -8.9270739 -0.5714197 -2318.6706 0 1134800 -2318.6706 -2318.6706 0.15810937 -1.8799431 0.49365437 1.8606168 -2318.6706 0 1134900 -2318.6706 -2318.6706 0.049153409 -0.24963718 0.29801987 0.099077541 -2318.6706 0 1135000 -2318.6706 -2318.6706 -0.12951998 0.0030003987 -0.15407134 -0.237489 -2318.6706 0 1135100 -2318.6706 -2318.6706 -0.017194364 -0.033340905 -0.0078490751 -0.010393112 -2318.6706 0 1135142 -2318.6706 -2318.6706 -0.0020144156 0.00099071666 0.006560543 -0.013594506 -2318.6706 0 Loop time of 1.45807 on 1 procs for 917 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.49421619 -2318.67060736 -2318.67060736 Force two-norm initial, final = 23.0386 2.04573e-05 Force max component initial, final = 22.0154 1.46897e-05 Final line search alpha, max atom move = 1 1.46897e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0312 | 1.0312 | 1.0312 | 0.0 | 70.72 Neigh | 0.25467 | 0.25467 | 0.25467 | 0.0 | 17.47 Comm | 0.057444 | 0.057444 | 0.057444 | 0.0 | 3.94 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.05 Other | | 0.1138 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 280 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135142 -2319.9417 -2319.9417 -5915.3483 -2604.1567 1589.605 -16731.493 -2319.9417 0 1135200 -2320.0584 -2320.0584 52.626021 870.52209 -860.57011 147.92609 -2320.0584 0 1135300 -2320.0608 -2320.0608 0.66550231 253.38739 -161.15976 -90.231129 -2320.0608 0 1135400 -2320.061 -2320.061 29.970014 37.737677 12.738381 39.433983 -2320.061 0 1135500 -2320.061 -2320.061 -0.53202187 -1.3306776 1.5852663 -1.8506543 -2320.061 0 1135600 -2320.061 -2320.061 0.0017020844 0.026790449 -0.026133806 0.0044496107 -2320.061 0 1135700 -2320.061 -2320.061 0.00021313322 0.0033983659 0.0046473745 -0.0074063408 -2320.061 0 1135800 -2320.061 -2320.061 5.0170226e-06 -0.00013801546 9.8628043e-05 5.4438489e-05 -2320.061 0 1135900 -2320.061 -2320.061 1.8840731e-06 1.2248561e-05 -5.1693679e-06 -1.4269736e-06 -2320.061 0 1135955 -2320.061 -2320.061 8.4619374e-08 3.4206527e-07 3.0454662e-08 -1.1866181e-07 -2320.061 0 Loop time of 1.26318 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.94174379 -2320.06097244 -2320.06097244 Force two-norm initial, final = 19.1528 4.6131e-10 Force max component initial, final = 18.0683 3.69231e-10 Final line search alpha, max atom move = 1 3.69231e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.912 | 0.912 | 0.912 | 0.0 | 72.20 Neigh | 0.19915 | 0.19915 | 0.19915 | 0.0 | 15.77 Comm | 0.049988 | 0.049988 | 0.049988 | 0.0 | 3.96 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.05 Other | | 0.1012 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 220 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135955 -2320.9068 -2320.9068 -3918.7613 -3491.6883 2575.9274 -10840.523 -2320.9068 0 1136000 -2320.9536 -2320.9536 59.421415 239.94719 110.86397 -172.54691 -2320.9536 0 1136100 -2320.9562 -2320.9562 -401.78359 -292.77233 -397.55615 -515.02229 -2320.9562 0 1136200 -2320.9563 -2320.9563 -9.1796547 11.504433 -44.268542 5.2251448 -2320.9563 0 1136300 -2320.9563 -2320.9563 -4.4833271 6.8377166 -8.4135412 -11.874157 -2320.9563 0 1136400 -2320.9563 -2320.9563 -3.1448841 -1.7398618 -2.7117145 -4.9830759 -2320.9563 0 1136428 -2320.9563 -2320.9563 1.043702 -0.060006487 0.7145417 2.4765707 -2320.9563 0 Loop time of 0.838053 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.90678008 -2320.95631487 -2320.95631487 Force two-norm initial, final = 13.0992 0.00281259 Force max component initial, final = 11.7019 0.00267353 Final line search alpha, max atom move = 1 0.00267353 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53241 | 0.53241 | 0.53241 | 0.0 | 63.53 Neigh | 0.20975 | 0.20975 | 0.20975 | 0.0 | 25.03 Comm | 0.035714 | 0.035714 | 0.035714 | 0.0 | 4.26 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.05 Other | | 0.05965 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 230 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136428 -2321.2311 -2321.2311 -1307.7889 -4194.1098 3643.6116 -3372.8686 -2321.2311 0 1136500 -2321.2362 -2321.2362 -205.57395 -55.089832 -263.35434 -298.27768 -2321.2362 0 1136600 -2321.2364 -2321.2364 3.7573613 4.558561 4.894705 1.8188178 -2321.2364 0 1136700 -2321.2364 -2321.2364 0.78924409 1.6934971 2.3007804 -1.6265452 -2321.2364 0 1136800 -2321.2364 -2321.2364 0.38493991 0.1729678 0.22628248 0.75556946 -2321.2364 0 1136900 -2321.2364 -2321.2364 -0.003020697 0.074738294 -0.027687858 -0.056112527 -2321.2364 0 1137000 -2321.2364 -2321.2364 -0.016519318 -0.017918103 -0.0016821812 -0.029957669 -2321.2364 0 1137027 -2321.2364 -2321.2364 -0.0013871012 0.03980467 -0.020982034 -0.022983939 -2321.2364 0 Loop time of 0.934044 on 1 procs for 599 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.23109781 -2321.23640359 -2321.23640359 Force two-norm initial, final = 7.10315 5.74464e-05 Force max component initial, final = 4.5262 4.29598e-05 Final line search alpha, max atom move = 1 4.29598e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6738 | 0.6738 | 0.6738 | 0.0 | 72.14 Neigh | 0.14715 | 0.14715 | 0.14715 | 0.0 | 15.75 Comm | 0.037273 | 0.037273 | 0.037273 | 0.0 | 3.99 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.06 Other | | 0.07518 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 162 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137027 -2320.9353 -2320.9353 1264.2305 -4445.5532 4389.8098 3848.435 -2320.9353 0 1137100 -2320.9421 -2320.9421 -48.991385 -97.513929 -42.567435 -6.8927912 -2320.9421 0 1137200 -2320.9422 -2320.9422 -5.4910843 10.979534 -19.0552 -8.397587 -2320.9422 0 1137300 -2320.9422 -2320.9422 1.6807787 0.13736704 7.5172099 -2.6122407 -2320.9422 0 1137400 -2320.9422 -2320.9422 -4.2009122 -5.6222016 0.60281413 -7.5833492 -2320.9422 0 1137500 -2320.9422 -2320.9422 0.23361935 0.36301877 -0.047262234 0.38510153 -2320.9422 0 1137600 -2320.9422 -2320.9422 -0.015051705 -0.24772225 0.21617385 -0.013606711 -2320.9422 0 1137700 -2320.9422 -2320.9422 -0.16104997 -0.18581638 -0.037600611 -0.25973293 -2320.9422 0 1137755 -2320.9422 -2320.9422 -0.012804979 -0.017084938 -0.02382682 0.0024968219 -2320.9422 0 Loop time of 1.07261 on 1 procs for 728 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.93531809 -2320.94224999 -2320.94224999 Force two-norm initial, final = 8.0264 6.39443e-05 Force max component initial, final = 4.79715 2.57085e-05 Final line search alpha, max atom move = 1 2.57085e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81299 | 0.81299 | 0.81299 | 0.0 | 75.80 Neigh | 0.12644 | 0.12644 | 0.12644 | 0.0 | 11.79 Comm | 0.041496 | 0.041496 | 0.041496 | 0.0 | 3.87 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.06 Other | | 0.09092 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137755 -2320.2066 -2320.2066 3311.4499 -4214.4066 4668.5575 9480.1989 -2320.2066 0 1137800 -2320.2388 -2320.2388 -96.3042 -118.48333 -115.57686 -54.852411 -2320.2388 0 1137900 -2320.2405 -2320.2405 -57.138099 -81.063631 -12.644228 -77.706437 -2320.2405 0 1138000 -2320.2406 -2320.2406 -2.6411774 1.0724392 -3.5620907 -5.4338808 -2320.2406 0 1138100 -2320.2406 -2320.2406 4.3838299 9.8920838 -5.9893469 9.2487528 -2320.2406 0 1138200 -2320.2406 -2320.2406 -1.5102009 -1.4354126 -0.96579634 -2.1293936 -2320.2406 0 1138300 -2320.2406 -2320.2406 -0.092826144 -0.13893649 0.13241902 -0.27196096 -2320.2406 0 1138400 -2320.2406 -2320.2406 0.06734832 0.064219528 0.12212874 0.015696693 -2320.2406 0 1138500 -2320.2406 -2320.2406 0.00070941605 -0.0023433942 -0.005586474 0.010058116 -2320.2406 0 1138600 -2320.2406 -2320.2406 8.6270227e-05 0.00017806941 6.5539025e-05 1.5202249e-05 -2320.2406 0 1138643 -2320.2406 -2320.2406 -1.4312078e-06 5.535243e-06 4.4921732e-06 -1.432104e-05 -2320.2406 0 Loop time of 1.33399 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.20655185 -2320.24057642 -2320.24057642 Force two-norm initial, final = 12.6722 1.73636e-08 Force max component initial, final = 10.2308 1.54539e-08 Final line search alpha, max atom move = 1 1.54539e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.992 | 0.992 | 0.992 | 0.0 | 74.36 Neigh | 0.17759 | 0.17759 | 0.17759 | 0.0 | 13.31 Comm | 0.052399 | 0.052399 | 0.052399 | 0.0 | 3.93 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.06 Other | | 0.111 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 196 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138643 -2319.2802 -2319.2802 4450.1158 -3729.201 4484.1359 12595.413 -2319.2802 0 1138700 -2319.3351 -2319.3351 30.322789 694.94079 -488.77286 -115.19957 -2319.3351 0 1138800 -2319.3364 -2319.3364 22.062547 121.3734 30.081089 -85.266848 -2319.3364 0 1138900 -2319.3365 -2319.3365 -1.979613 9.0707103 -11.917493 -3.0920558 -2319.3365 0 1139000 -2319.3365 -2319.3365 -2.9505514 -8.1150511 0.52329469 -1.2598978 -2319.3365 0 1139100 -2319.3365 -2319.3365 -0.11857217 2.5148934 1.9727192 -4.8433292 -2319.3365 0 1139150 -2319.3365 -2319.3365 0.55732671 0.40137431 0.594941 0.67566481 -2319.3365 0 Loop time of 0.867213 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.28020992 -2319.33646585 -2319.33646585 Force two-norm initial, final = 15.5311 0.00107009 Force max component initial, final = 13.5953 0.000729254 Final line search alpha, max atom move = 1 0.000729254 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56835 | 0.56835 | 0.56835 | 0.0 | 65.54 Neigh | 0.19864 | 0.19864 | 0.19864 | 0.0 | 22.91 Comm | 0.03624 | 0.03624 | 0.03624 | 0.0 | 4.18 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.05 Other | | 0.06344 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 219 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139150 -2318.3353 -2318.3353 4673.4738 -3188.5561 4049.1058 13159.871 -2318.3353 0 1139200 -2318.3927 -2318.3927 -385.62727 -1197.9852 -0.49782425 41.601206 -2318.3927 0 1139300 -2318.3963 -2318.3963 215.3989 268.17262 49.181093 328.84298 -2318.3963 0 1139400 -2318.3964 -2318.3964 13.641965 -13.271368 25.706121 28.491142 -2318.3964 0 1139500 -2318.3964 -2318.3964 21.882152 13.657309 29.48225 22.506897 -2318.3964 0 1139600 -2318.3964 -2318.3964 3.2697176 13.895101 -1.6270931 -2.4588556 -2318.3964 0 1139700 -2318.3964 -2318.3964 -0.84618197 -2.3894025 1.3312918 -1.4804352 -2318.3964 0 1139800 -2318.3964 -2318.3964 0.29476927 0.44868783 0.21199669 0.22362329 -2318.3964 0 1139900 -2318.3964 -2318.3964 -0.0080315293 0.025953127 -0.065953398 0.015905682 -2318.3964 0 1139910 -2318.3964 -2318.3964 -0.020832999 -0.03307405 -0.003012938 -0.02641201 -2318.3964 0 Loop time of 1.24572 on 1 procs for 760 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.33534385 -2318.39638585 -2318.39638585 Force two-norm initial, final = 15.8471 5.83299e-05 Force max component initial, final = 14.2083 3.57242e-05 Final line search alpha, max atom move = 1 3.57242e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85067 | 0.85067 | 0.85067 | 0.0 | 68.29 Neigh | 0.24881 | 0.24881 | 0.24881 | 0.0 | 19.97 Comm | 0.051025 | 0.051025 | 0.051025 | 0.0 | 4.10 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.05 Other | | 0.09443 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59804 ave 59804 max 59804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59804 Ave neighs/atom = 515.552 Neighbor list builds = 275 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139910 -2317.4789 -2317.4789 4299.8421 -2643.4504 3399.3255 12143.651 -2317.4789 0 1140000 -2317.5297 -2317.5297 358.34356 526.87574 169.4341 378.72084 -2317.5297 0 1140100 -2317.5305 -2317.5305 -1.4645609 5.3934278 -6.7490159 -3.0380947 -2317.5305 0 1140200 -2317.5305 -2317.5305 2.6195693 7.4483052 -3.9661389 4.3765415 -2317.5305 0 1140300 -2317.5305 -2317.5305 0.13061761 0.51802388 -0.468557 0.34238595 -2317.5305 0 1140400 -2317.5305 -2317.5305 -0.46658746 -0.86766355 -0.7223519 0.19025308 -2317.5305 0 1140500 -2317.5305 -2317.5305 -0.024767568 -0.040161388 -0.012084933 -0.022056382 -2317.5305 0 1140600 -2317.5305 -2317.5305 -0.0028990806 -0.0032077509 -0.0011609884 -0.0043285024 -2317.5305 0 1140700 -2317.5305 -2317.5305 4.0527203e-06 3.0383214e-06 4.3813637e-06 4.7384757e-06 -2317.5305 0 1140769 -2317.5305 -2317.5305 -5.7770847e-08 -1.2955807e-07 -6.0240279e-08 1.6485814e-08 -2317.5305 0 Loop time of 1.27678 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 = -2317.4788687 -2317.53054941 -2317.53054941 Force two-norm initial, final = 14.4606 1.70606e-10 Force max component initial, final = 13.1149 1.39972e-10 Final line search alpha, max atom move = 1 1.39972e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96278 | 0.96278 | 0.96278 | 0.0 | 75.41 Neigh | 0.1604 | 0.1604 | 0.1604 | 0.0 | 12.56 Comm | 0.047938 | 0.047938 | 0.047938 | 0.0 | 3.75 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.06 Other | | 0.1047 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 177 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 : 1140769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140769 -2316.7658 -2316.7658 3603.2071 -2094.4635 2672.6721 10231.413 -2316.7658 0 1140800 -2316.7996 -2316.7996 -168.89158 -85.667859 -189.82344 -231.18343 -2316.7996 0 1140900 -2316.8025 -2316.8025 18.462661 129.02116 -93.092304 19.45913 -2316.8025 0 1141000 -2316.8025 -2316.8025 -4.5229641 -7.6266101 6.39248 -12.334762 -2316.8025 0 1141100 -2316.8025 -2316.8025 1.5156792 6.1605313 -3.2164034 1.6029096 -2316.8025 0 1141200 -2316.8025 -2316.8025 -0.020738485 -0.50623239 0.53647923 -0.092462299 -2316.8025 0 1141241 -2316.8025 -2316.8025 -0.00031965726 -0.10174489 0.067551695 0.033234223 -2316.8025 0 Loop time of 0.808579 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.7657613 -2316.80248129 -2316.80248129 Force two-norm initial, final = 12.1012 0.000150791 Force max component initial, final = 11.0527 0.000109945 Final line search alpha, max atom move = 1 0.000109945 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52676 | 0.52676 | 0.52676 | 0.0 | 65.15 Neigh | 0.18995 | 0.18995 | 0.18995 | 0.0 | 23.49 Comm | 0.033488 | 0.033488 | 0.033488 | 0.0 | 4.14 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.05 Other | | 0.05786 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59740 ave 59740 max 59740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59740 Ave neighs/atom = 515 Neighbor list builds = 211 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141241 -2316.2274 -2316.2274 2805.284 -1408.2586 1996.3842 7827.7263 -2316.2274 0 1141300 -2316.2479 -2316.2479 75.957158 126.53505 112.73543 -11.399006 -2316.2479 0 1141400 -2316.2489 -2316.2489 -43.485713 -73.854964 -71.462382 14.860206 -2316.2489 0 1141500 -2316.2489 -2316.2489 3.1371403 -13.543475 22.184583 0.77031341 -2316.2489 0 1141600 -2316.2489 -2316.2489 0.53962355 0.84666819 0.53388194 0.23832053 -2316.2489 0 1141700 -2316.2489 -2316.2489 0.025008011 0.32436681 -0.27295212 0.023609336 -2316.2489 0 1141800 -2316.2489 -2316.2489 -0.19654505 -0.20665705 -0.16185285 -0.22112526 -2316.2489 0 1141875 -2316.2489 -2316.2489 -0.60442979 0.65487478 -1.4712705 -0.99689368 -2316.2489 0 Loop time of 1.04309 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 = -2316.22743104 -2316.24890097 -2316.24890097 Force two-norm initial, final = 9.20415 0.00216392 Force max component initial, final = 8.45805 0.00159 Final line search alpha, max atom move = 1 0.00159 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70827 | 0.70827 | 0.70827 | 0.0 | 67.90 Neigh | 0.21438 | 0.21438 | 0.21438 | 0.0 | 20.55 Comm | 0.042395 | 0.042395 | 0.042395 | 0.0 | 4.06 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.05 Other | | 0.07739 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 238 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141875 -2315.8766 -2315.8766 1732.8604 -1078.2546 1215.857 5060.9789 -2315.8766 0 1141900 -2315.8848 -2315.8848 54.847556 109.7002 31.635586 23.206886 -2315.8848 0 1142000 -2315.8857 -2315.8857 -5.2457874 14.128769 -21.452374 -8.4137574 -2315.8857 0 1142100 -2315.8857 -2315.8857 -1.1898704 -16.008187 1.3803953 11.058181 -2315.8857 0 1142200 -2315.8857 -2315.8857 -3.0221709 -3.4644217 -3.1793071 -2.4227839 -2315.8857 0 1142300 -2315.8857 -2315.8857 -1.5419001 -5.7160201 -0.3917724 1.482092 -2315.8857 0 1142400 -2315.8857 -2315.8857 -1.3383648 -1.0711704 -1.5924554 -1.3514687 -2315.8857 0 1142500 -2315.8857 -2315.8857 0.1893866 0.21592888 0.23383045 0.11840046 -2315.8857 0 1142600 -2315.8857 -2315.8857 0.05061069 0.010383794 0.14645815 -0.0050098709 -2315.8857 0 1142699 -2315.8857 -2315.8857 -0.0022077246 0.00056229576 -0.0063514379 -0.00083403162 -2315.8857 0 Loop time of 1.25934 on 1 procs for 824 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.87655543 -2315.88572346 -2315.88572346 Force two-norm initial, final = 5.96775 8.90432e-06 Force max component initial, final = 5.46952 6.86485e-06 Final line search alpha, max atom move = 1 6.86485e-06 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92015 | 0.92015 | 0.92015 | 0.0 | 73.07 Neigh | 0.18847 | 0.18847 | 0.18847 | 0.0 | 14.97 Comm | 0.048497 | 0.048497 | 0.048497 | 0.0 | 3.85 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.05 Other | | 0.1014 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 194 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142699 -2315.7198 -2315.7198 823.95767 -404.53898 554.84821 2321.5638 -2315.7198 0 1142700 -2315.7199 -2315.7199 -537.24179 -740.87591 -481.50242 -389.34703 -2315.7199 0 1142800 -2315.7217 -2315.7217 -12.091129 -13.418211 -7.5466399 -15.308538 -2315.7217 0 1142900 -2315.7217 -2315.7217 -17.497797 -26.141695 -12.312536 -14.03916 -2315.7217 0 1143000 -2315.7217 -2315.7217 6.2786756 8.9629768 1.5568743 8.3161757 -2315.7217 0 1143100 -2315.7217 -2315.7217 0.02707951 -0.011149227 0.11715496 -0.024767204 -2315.7217 0 1143200 -2315.7217 -2315.7217 0.0078244195 0.0047107169 0.011081297 0.0076812442 -2315.7217 0 1143300 -2315.7217 -2315.7217 -0.00017882352 -0.00023716057 6.1287963e-05 -0.00036059794 -2315.7217 0 1143381 -2315.7217 -2315.7217 -2.4898859e-07 -4.6416383e-06 1.4675982e-06 2.4270744e-06 -2315.7217 0 Loop time of 0.99088 on 1 procs for 682 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.71975195 -2315.72168632 -2315.72168632 Force two-norm initial, final = 2.71762 9.2353e-09 Force max component initial, final = 2.50926 5.01724e-09 Final line search alpha, max atom move = 1 5.01724e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76248 | 0.76248 | 0.76248 | 0.0 | 76.95 Neigh | 0.10623 | 0.10623 | 0.10623 | 0.0 | 10.72 Comm | 0.03747 | 0.03747 | 0.03747 | 0.0 | 3.78 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.06 Other | | 0.08398 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143381 -2315.7573 -2315.7573 -163.67804 87.084857 -107.76475 -470.35423 -2315.7573 0 1143400 -2315.7574 -2315.7574 -62.318129 -22.49002 -122.58437 -41.879993 -2315.7574 0 1143500 -2315.7574 -2315.7574 -11.980817 -10.446668 -13.425023 -12.070759 -2315.7574 0 1143600 -2315.7574 -2315.7574 -0.33175718 -0.49162874 -0.42502514 -0.078617651 -2315.7574 0 1143666 -2315.7574 -2315.7574 -0.067135261 0.12491848 -0.22207935 -0.10424491 -2315.7574 0 Loop time of 0.433033 on 1 procs for 285 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.75730136 -2315.7573798 -2315.7573798 Force two-norm initial, final = 0.549551 0.000359139 Force max component initial, final = 0.508411 0.000240045 Final line search alpha, max atom move = 1 0.000240045 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31264 | 0.31264 | 0.31264 | 0.0 | 72.20 Neigh | 0.067824 | 0.067824 | 0.067824 | 0.0 | 15.66 Comm | 0.017265 | 0.017265 | 0.017265 | 0.0 | 3.99 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.05 Other | | 0.03502 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 1143666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143666 -2315.9903 -2315.9903 -1109.8203 608.85354 -720.79751 -3217.5169 -2315.9903 0 1143700 -2315.9938 -2315.9938 63.182499 318.15796 -187.01039 58.39993 -2315.9938 0 1143800 -2315.994 -2315.994 -7.5795587 -26.634147 1.006758 2.8887129 -2315.994 0 1143900 -2315.9941 -2315.9941 -0.56628561 1.2026983 -5.3347303 2.4331752 -2315.9941 0 1144000 -2315.9941 -2315.9941 0.1837388 1.3604712 -0.41024942 -0.39900537 -2315.9941 0 1144100 -2315.9941 -2315.9941 -0.00040018697 -0.00039594339 -0.00037864426 -0.00042597326 -2315.9941 0 1144200 -2315.9941 -2315.9941 -2.6965244e-06 7.1139388e-06 7.2650751e-06 -2.2468587e-05 -2315.9941 0 1144263 -2315.9941 -2315.9941 2.5416379e-07 9.2696919e-07 -3.2534321e-07 1.6086539e-07 -2315.9941 0 Loop time of 0.893885 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.99031618 -2315.99405682 -2315.99405682 Force two-norm initial, final = 3.75909 1.09435e-09 Force max component initial, final = 3.47781 1.00187e-09 Final line search alpha, max atom move = 1 1.00187e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65549 | 0.65549 | 0.65549 | 0.0 | 73.33 Neigh | 0.13022 | 0.13022 | 0.13022 | 0.0 | 14.57 Comm | 0.034843 | 0.034843 | 0.034843 | 0.0 | 3.90 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.06 Other | | 0.07271 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 146 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144263 -2316.4161 -2316.4161 -1991.4779 1149.2131 -1403.3749 -5720.2718 -2316.4161 0 1144300 -2316.4278 -2316.4278 131.36111 310.05586 241.19385 -157.16639 -2316.4278 0 1144400 -2316.4285 -2316.4285 -0.66409387 -13.632152 23.977882 -12.338011 -2316.4285 0 1144500 -2316.4285 -2316.4285 -11.27605 -13.373692 -22.887391 2.4329345 -2316.4285 0 1144600 -2316.4285 -2316.4285 -0.022898517 -0.68027436 1.2856747 -0.67409594 -2316.4285 0 1144700 -2316.4285 -2316.4285 -2.2710869 0.71673112 -5.4937622 -2.0362297 -2316.4285 0 1144800 -2316.4285 -2316.4285 0.077515125 0.43802763 -0.089141186 -0.11634107 -2316.4285 0 1144900 -2316.4285 -2316.4285 0.15080442 0.29626465 0.16120635 -0.0050577371 -2316.4285 0 1144942 -2316.4285 -2316.4285 -0.27100819 -0.51159746 -0.20205786 -0.099369239 -2316.4285 0 Loop time of 1.05312 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.41614738 -2316.42850831 -2316.42850831 Force two-norm initial, final = 6.73319 0.000668596 Force max component initial, final = 6.18255 0.000552846 Final line search alpha, max atom move = 1 0.000552846 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74556 | 0.74556 | 0.74556 | 0.0 | 70.80 Neigh | 0.18212 | 0.18212 | 0.18212 | 0.0 | 17.29 Comm | 0.042105 | 0.042105 | 0.042105 | 0.0 | 4.00 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.05 Other | | 0.08268 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 204 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144942 -2317.0239 -2317.0239 -2826.2081 1567.4637 -2005.3494 -8040.7386 -2317.0239 0 1145000 -2317.0481 -2317.0481 -248.61356 -19.297864 -1017.1763 290.63347 -2317.0481 0 1145100 -2317.0489 -2317.0489 14.888425 23.057471 5.0323071 16.575497 -2317.0489 0 1145200 -2317.0489 -2317.0489 0.58107701 -6.1236738 -2.6188683 10.485773 -2317.0489 0 1145300 -2317.0489 -2317.0489 1.4087247 2.1422052 0.30825487 1.7757142 -2317.0489 0 1145400 -2317.0489 -2317.0489 -0.044485795 0.079857966 -0.47209976 0.25878441 -2317.0489 0 1145500 -2317.0489 -2317.0489 0.01949767 0.28637334 -0.099031248 -0.12884909 -2317.0489 0 1145600 -2317.0489 -2317.0489 0.0055932374 -0.33078868 0.39998097 -0.052412575 -2317.0489 0 1145700 -2317.0489 -2317.0489 -0.024419529 -0.032205318 0.0070172151 -0.048070485 -2317.0489 0 1145800 -2317.0489 -2317.0489 -0.00014923153 0.00053016917 -0.00013641583 -0.00084144792 -2317.0489 0 1145850 -2317.0489 -2317.0489 -0.00012580336 0.00050371297 -0.00075972823 -0.00012139483 -2317.0489 0 Loop time of 1.30107 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.02393298 -2317.04888677 -2317.04888677 Force two-norm initial, final = 9.46524 1.00781e-06 Force max component initial, final = 8.68933 8.20869e-07 Final line search alpha, max atom move = 1 8.20869e-07 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99582 | 0.99582 | 0.99582 | 0.0 | 76.54 Neigh | 0.14588 | 0.14588 | 0.14588 | 0.0 | 11.21 Comm | 0.048465 | 0.048465 | 0.048465 | 0.0 | 3.73 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.06 Other | | 0.11 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 164 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 : 1145850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145850 -2317.7932 -2317.7932 -3513.2653 2059.6178 -2615.7943 -9983.6194 -2317.7932 0 1145900 -2317.8306 -2317.8306 -351.21629 -374.92964 -159.98323 -518.736 -2317.8306 0 1146000 -2317.8326 -2317.8326 13.22403 21.883708 15.249751 2.5386303 -2317.8326 0 1146100 -2317.8326 -2317.8326 -5.6763922 -3.4711753 -3.7568344 -9.8011668 -2317.8326 0 1146200 -2317.8326 -2317.8326 -4.4750907 -14.544551 -6.3873899 7.5066682 -2317.8326 0 1146300 -2317.8326 -2317.8326 1.73451 2.2259948 0.5687748 2.4087604 -2317.8326 0 1146400 -2317.8326 -2317.8326 0.60090165 0.67207902 0.7345039 0.39612204 -2317.8326 0 1146500 -2317.8326 -2317.8326 0.089708894 0.31332844 -0.25871548 0.21451372 -2317.8326 0 1146600 -2317.8326 -2317.8326 -0.046807702 0.047752378 -0.038277562 -0.14989792 -2317.8326 0 1146700 -2317.8326 -2317.8326 0.00021917466 0.00021219614 -0.000131895 0.00057722285 -2317.8326 0 1146752 -2317.8326 -2317.8326 0.00016093843 2.6217333e-05 0.0001456011 0.00031099687 -2317.8326 0 Loop time of 1.34775 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.79319453 -2317.83262046 -2317.83262046 Force two-norm initial, final = 11.8097 3.73181e-07 Force max component initial, final = 10.7868 3.36027e-07 Final line search alpha, max atom move = 1 3.36027e-07 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9949 | 0.9949 | 0.9949 | 0.0 | 73.82 Neigh | 0.18598 | 0.18598 | 0.18598 | 0.0 | 13.80 Comm | 0.053142 | 0.053142 | 0.053142 | 0.0 | 3.94 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.06 Other | | 0.1127 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 208 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 : 1146752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146752 -2318.686 -2318.686 -4009.5074 2513.7742 -3210.7449 -11331.551 -2318.686 0 1146800 -2318.7356 -2318.7356 44.589868 92.372974 -64.015 105.41163 -2318.7356 0 1146900 -2318.7379 -2318.7379 59.25637 43.427997 134.4436 -0.10248612 -2318.7379 0 1147000 -2318.7379 -2318.7379 -78.341292 -23.288206 -100.26948 -111.46619 -2318.7379 0 1147100 -2318.738 -2318.738 -3.4934565 -3.3173931 0.50577121 -7.6687475 -2318.738 0 1147200 -2318.738 -2318.738 2.9592714 3.602601 3.6807344 1.5944788 -2318.738 0 1147300 -2318.738 -2318.738 1.4795408 -0.82575245 1.462065 3.8023098 -2318.738 0 1147400 -2318.738 -2318.738 -0.035452339 -0.02127554 0.0067977099 -0.091879187 -2318.738 0 1147500 -2318.738 -2318.738 0.0025093216 0.0021490723 0.0021846734 0.003194219 -2318.738 0 1147529 -2318.738 -2318.738 7.3130945e-07 -2.4722157e-05 2.8390385e-05 -1.4743e-06 -2318.738 0 Loop time of 1.18691 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 = -2318.68602598 -2318.73795403 -2318.73795403 Force two-norm initial, final = 13.5099 4.08378e-08 Force max component initial, final = 12.2401 3.066e-08 Final line search alpha, max atom move = 1 3.066e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85444 | 0.85444 | 0.85444 | 0.0 | 71.99 Neigh | 0.1878 | 0.1878 | 0.1878 | 0.0 | 15.82 Comm | 0.047561 | 0.047561 | 0.047561 | 0.0 | 4.01 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.06 Other | | 0.09628 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 210 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147529 -2319.6298 -2319.6298 -4126.7069 3059.4141 -3728.5522 -11710.983 -2319.6298 0 1147600 -2319.6844 -2319.6844 -240.64567 -692.87914 -593.41842 564.36056 -2319.6844 0 1147700 -2319.6859 -2319.6859 153.73736 339.9237 62.908866 58.379517 -2319.6859 0 1147800 -2319.6861 -2319.6861 5.6613095 11.748452 3.4531931 1.7822834 -2319.6861 0 1147900 -2319.6861 -2319.6861 5.8172945 11.034824 0.47083569 5.9462241 -2319.6861 0 1148000 -2319.6861 -2319.6861 -0.19642979 -0.36618929 0.92567799 -1.1487781 -2319.6861 0 1148100 -2319.6861 -2319.6861 0.0035123128 0.0084898219 0.010959131 -0.0089120149 -2319.6861 0 1148200 -2319.6861 -2319.6861 0.0015536903 -0.0017918512 0.0066277975 -0.00017487527 -2319.6861 0 1148300 -2319.6861 -2319.6861 2.5827915e-05 1.7064052e-05 1.5286344e-05 4.513335e-05 -2319.6861 0 1148371 -2319.6861 -2319.6861 7.7685452e-09 2.5741484e-08 3.0925932e-08 -3.3361781e-08 -2319.6861 0 Loop time of 1.32841 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.62977596 -2319.68606371 -2319.68606371 Force two-norm initial, final = 14.1946 7.71965e-11 Force max component initial, final = 12.6464 3.60287e-11 Final line search alpha, max atom move = 1 3.60287e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92426 | 0.92426 | 0.92426 | 0.0 | 69.58 Neigh | 0.24195 | 0.24195 | 0.24195 | 0.0 | 18.21 Comm | 0.054945 | 0.054945 | 0.054945 | 0.0 | 4.14 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.05 Other | | 0.1064 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 268 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148371 -2320.4999 -2320.4999 -3789.5301 3520.7667 -4127.0973 -10762.26 -2320.4999 0 1148400 -2320.5429 -2320.5429 -1463.7168 -1547.4261 -2010.5733 -833.15099 -2320.5429 0 1148500 -2320.5469 -2320.5469 -23.64916 4.0154042 -28.408328 -46.554556 -2320.5469 0 1148600 -2320.5471 -2320.5471 -12.207636 -20.488874 10.085153 -26.219186 -2320.5471 0 1148700 -2320.5471 -2320.5471 -12.196368 -4.1078584 -3.2813854 -29.19986 -2320.5471 0 1148800 -2320.5471 -2320.5471 -0.1378588 -0.46170443 0.0026571603 0.045470861 -2320.5471 0 1148900 -2320.5471 -2320.5471 0.0064795561 0.0036415421 0.016361335 -0.0005642089 -2320.5471 0 1149000 -2320.5471 -2320.5471 0.00041044968 0.00053551766 0.0003334054 0.00036242599 -2320.5471 0 1149100 -2320.5471 -2320.5471 -2.5819176e-05 -2.2552339e-05 -2.3569057e-05 -3.1336133e-05 -2320.5471 0 1149156 -2320.5471 -2320.5471 -1.7186943e-08 -2.3598279e-08 -1.3951133e-08 -1.4011417e-08 -2320.5471 0 Loop time of 1.18996 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 = -2320.49992491 -2320.54711583 -2320.54711583 Force two-norm initial, final = 13.4657 1.04021e-10 Force max component initial, final = 11.6187 2.54647e-11 Final line search alpha, max atom move = 1 2.54647e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86385 | 0.86385 | 0.86385 | 0.0 | 72.59 Neigh | 0.17871 | 0.17871 | 0.17871 | 0.0 | 15.02 Comm | 0.048001 | 0.048001 | 0.048001 | 0.0 | 4.03 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.06 Other | | 0.09855 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 198 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149156 -2321.1146 -2321.1146 -2550.0298 3988.7777 -4273.389 -7365.4782 -2321.1146 0 1149200 -2321.1363 -2321.1363 234.7141 130.12 495.63581 78.3865 -2321.1363 0 1149300 -2321.1377 -2321.1377 -62.031592 -57.100849 -106.11481 -22.879121 -2321.1377 0 1149400 -2321.1377 -2321.1377 3.7308014 5.7566978 2.7632596 2.6724469 -2321.1377 0 1149500 -2321.1377 -2321.1377 -5.2653741 -13.958182 -14.12515 12.287209 -2321.1377 0 1149600 -2321.1377 -2321.1377 -0.20888409 -0.16320693 0.0086549363 -0.47210029 -2321.1377 0 1149700 -2321.1377 -2321.1377 0.033478457 0.27916139 -0.20190686 0.023180839 -2321.1377 0 1149739 -2321.1377 -2321.1377 -0.087068154 -0.15798065 -0.046967435 -0.056256374 -2321.1377 0 Loop time of 0.92197 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 = -2321.11457133 -2321.13768269 -2321.13768269 Force two-norm initial, final = 10.4356 0.000231058 Force max component initial, final = 7.94959 0.000170444 Final line search alpha, max atom move = 1 0.000170444 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63292 | 0.63292 | 0.63292 | 0.0 | 68.65 Neigh | 0.17666 | 0.17666 | 0.17666 | 0.0 | 19.16 Comm | 0.038718 | 0.038718 | 0.038718 | 0.0 | 4.20 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.05 Other | | 0.07305 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 198 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149739 -2321.2524 -2321.2524 -399.59651 4299.5332 -4062.8649 -1435.4579 -2321.2524 0 1149800 -2321.2542 -2321.2542 2.5709165 7.1767014 7.7815078 -7.2454597 -2321.2542 0 1149900 -2321.2543 -2321.2543 1.6990713 0.47386129 -1.1374337 5.7607863 -2321.2543 0 1150000 -2321.2543 -2321.2543 0.22657764 0.20136073 2.10632 -1.6279478 -2321.2543 0 1150100 -2321.2543 -2321.2543 -0.62787637 0.31828838 -1.2608548 -0.94106263 -2321.2543 0 1150200 -2321.2543 -2321.2543 -0.045717639 0.023672052 -0.038208086 -0.12261688 -2321.2543 0 1150219 -2321.2543 -2321.2543 0.016853552 0.015193535 0.03186094 0.0035061815 -2321.2543 0 Loop time of 0.711794 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.2523843 -2321.25425188 -2321.25425188 Force two-norm initial, final = 6.59007 3.93596e-05 Force max component initial, final = 4.63975 3.43875e-05 Final line search alpha, max atom move = 1 3.43875e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52241 | 0.52241 | 0.52241 | 0.0 | 73.39 Neigh | 0.10084 | 0.10084 | 0.10084 | 0.0 | 14.17 Comm | 0.028477 | 0.028477 | 0.028477 | 0.0 | 4.00 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.06 Other | | 0.05952 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150219 -2320.7451 -2320.7451 2356.6664 4231.604 -3474.8551 6313.2504 -2320.7451 0 1150300 -2320.7606 -2320.7606 -64.018195 -112.75351 -147.94287 68.641792 -2320.7606 0 1150400 -2320.7607 -2320.7607 -38.118248 -35.71743 -66.535738 -12.101576 -2320.7607 0 1150500 -2320.7607 -2320.7607 8.9735737 13.916921 9.2029888 3.8008111 -2320.7607 0 1150600 -2320.7607 -2320.7607 1.2243374 2.6623599 5.7585014 -4.7478492 -2320.7607 0 1150700 -2320.7607 -2320.7607 -0.0035654087 0.0069759012 0.013691409 -0.031363537 -2320.7607 0 1150800 -2320.7607 -2320.7607 -0.00022001513 -0.00099273096 0.00070365393 -0.00037096837 -2320.7607 0 1150900 -2320.7607 -2320.7607 -7.4430027e-05 -2.795922e-05 -5.9707217e-05 -0.00013562364 -2320.7607 0 1150954 -2320.7607 -2320.7607 -1.8408408e-07 1.4795025e-06 -9.2766189e-07 -1.1040929e-06 -2320.7607 0 Loop time of 1.2316 on 1 procs for 735 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.74508372 -2320.76073243 -2320.76073243 Force two-norm initial, final = 9.25788 4.73784e-09 Force max component initial, final = 6.81264 1.59655e-09 Final line search alpha, max atom move = 1 1.59655e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92617 | 0.92617 | 0.92617 | 0.0 | 75.20 Neigh | 0.16884 | 0.16884 | 0.16884 | 0.0 | 13.71 Comm | 0.044633 | 0.044633 | 0.044633 | 0.0 | 3.62 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.05 Other | | 0.09121 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 188 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150954 -2319.5949 -2319.5949 5324.3001 3722.0418 -2573.5083 14824.367 -2319.5949 0 1151000 -2319.6698 -2319.6698 -627.73702 1576.5736 -2445.7654 -1014.0193 -2319.6698 0 1151100 -2319.6736 -2319.6736 -29.472755 9.3451815 -127.15981 29.396361 -2319.6736 0 1151200 -2319.6737 -2319.6737 -36.675467 -18.928367 -85.639687 -5.4583472 -2319.6737 0 1151300 -2319.6737 -2319.6737 -0.62237142 0.40956244 14.142619 -16.419296 -2319.6737 0 1151400 -2319.6737 -2319.6737 1.3898994 1.1864935 1.6961541 1.2870507 -2319.6737 0 1151500 -2319.6737 -2319.6737 -0.62445243 0.076532338 -1.2222986 -0.72759103 -2319.6737 0 1151600 -2319.6737 -2319.6737 0.014558728 0.041387901 -0.020081276 0.022369558 -2319.6737 0 1151700 -2319.6737 -2319.6737 0.00019566457 0.00025290278 -0.00016974755 0.00050383849 -2319.6737 0 1151800 -2319.6737 -2319.6737 2.3826943e-06 5.3470474e-06 8.3063455e-07 9.7040092e-07 -2319.6737 0 1151850 -2319.6737 -2319.6737 3.9415541e-07 3.7816446e-07 6.2415554e-07 1.8014624e-07 -2319.6737 0 Loop time of 1.3837 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.59489063 -2319.67366748 -2319.67366748 Force two-norm initial, final = 17.4299 8.141e-10 Force max component initial, final = 15.9992 6.73898e-10 Final line search alpha, max atom move = 1 6.73898e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97827 | 0.97827 | 0.97827 | 0.0 | 70.70 Neigh | 0.23597 | 0.23597 | 0.23597 | 0.0 | 17.05 Comm | 0.056546 | 0.056546 | 0.056546 | 0.0 | 4.09 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.06 Other | | 0.1119 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 264 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151850 -2317.9967 -2317.9967 7735.0457 2894.3493 -1594.6376 21905.425 -2317.9967 0 1151900 -2318.1521 -2318.1521 -2353.2912 -3874.316 -2936.4601 -249.09753 -2318.1521 0 1152000 -2318.1579 -2318.1579 8.1256217 -106.75493 6.1495464 124.98225 -2318.1579 0 1152100 -2318.1581 -2318.1581 0.95514204 6.4780637 -3.591954 -0.020683662 -2318.1581 0 1152200 -2318.1581 -2318.1581 -15.114193 -16.67166 -14.475157 -14.195762 -2318.1581 0 1152300 -2318.1581 -2318.1581 0.068713276 -0.38680072 0.31283032 0.28011023 -2318.1581 0 1152400 -2318.1581 -2318.1581 0.0075054451 -0.015368181 0.07143178 -0.033547263 -2318.1581 0 1152443 -2318.1581 -2318.1581 0.10306924 0.32512773 -0.036366468 0.020446452 -2318.1581 0 Loop time of 0.971566 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.99670078 -2318.15813895 -2318.15813895 Force two-norm initial, final = 24.961 0.000356231 Force max component initial, final = 23.6488 0.000351186 Final line search alpha, max atom move = 1 0.000351186 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64439 | 0.64439 | 0.64439 | 0.0 | 66.33 Neigh | 0.21132 | 0.21132 | 0.21132 | 0.0 | 21.75 Comm | 0.041347 | 0.041347 | 0.041347 | 0.0 | 4.26 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.05 Other | | 0.07388 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 237 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152443 -2316.2146 -2316.2146 8946.5001 1667.9484 -838.24985 26009.802 -2316.2146 0 1152500 -2316.4241 -2316.4241 520.16735 865.62264 514.98103 179.89839 -2316.4241 0 1152600 -2316.4323 -2316.4323 -42.498765 -144.69811 24.438561 -7.2367496 -2316.4323 0 1152700 -2316.4325 -2316.4325 7.4488148 4.3871147 7.7998614 10.159468 -2316.4325 0 1152800 -2316.4325 -2316.4325 -3.955815 -3.3701455 -4.464041 -4.0332586 -2316.4325 0 1152900 -2316.4325 -2316.4325 -29.436009 -39.462057 -2.1584556 -46.687513 -2316.4325 0 1153000 -2316.4325 -2316.4325 0.14206675 -0.1262749 -0.23284101 0.78531615 -2316.4325 0 1153011 -2316.4325 -2316.4325 -0.28836494 -0.77350763 -0.52019509 0.4286079 -2316.4325 0 Loop time of 0.975386 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 = -2316.21457993 -2316.43253262 -2316.43253262 Force two-norm initial, final = 29.3897 0.00120643 Force max component initial, final = 28.0927 0.000835992 Final line search alpha, max atom move = 1 0.000835992 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61799 | 0.61799 | 0.61799 | 0.0 | 63.36 Neigh | 0.24307 | 0.24307 | 0.24307 | 0.0 | 24.92 Comm | 0.042464 | 0.042464 | 0.042464 | 0.0 | 4.35 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.05 Other | | 0.07127 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 272 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153011 -2314.4462 -2314.4462 9219.8575 577.96247 -302.10433 27383.714 -2314.4462 0 1153100 -2314.6782 -2314.6782 -210.61011 -497.30426 393.56652 -528.0926 -2314.6782 0 1153200 -2314.6803 -2314.6803 -12.814141 -14.743929 7.6813111 -31.379804 -2314.6803 0 1153300 -2314.6803 -2314.6803 11.436316 -10.821983 40.361896 4.7690349 -2314.6803 0 1153400 -2314.6803 -2314.6803 0.83922345 0.51651345 0.46368856 1.5374683 -2314.6803 0 1153500 -2314.6803 -2314.6803 0.73289063 1.3180534 -0.45218944 1.332808 -2314.6803 0 1153600 -2314.6803 -2314.6803 0.20125843 0.38174254 0.40182712 -0.17979437 -2314.6803 0 1153700 -2314.6803 -2314.6803 -0.067831881 0.031639992 -0.54816947 0.31303384 -2314.6803 0 1153800 -2314.6803 -2314.6803 0.025671357 -0.0082831164 0.092554467 -0.0072572801 -2314.6803 0 1153900 -2314.6803 -2314.6803 0.00033716383 0.00051546697 -0.00022031696 0.00071634148 -2314.6803 0 1154000 -2314.6803 -2314.6803 -1.614324e-07 -7.959031e-06 4.0055491e-06 3.4691847e-06 -2314.6803 0 1154100 -2314.6803 -2314.6803 5.1151826e-08 -5.1279111e-08 2.9822236e-07 -9.3487768e-08 -2314.6803 0 1154200 -2314.6803 -2314.6803 -1.1554486e-07 -1.022953e-07 -6.7852851e-08 -1.7648642e-07 -2314.6803 0 1154223 -2314.6803 -2314.6803 -3.8385731e-08 -1.3579108e-07 1.8850457e-07 -1.6787068e-07 -2314.6803 0 Loop time of 1.74917 on 1 procs for 1212 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.44623193 -2314.68032023 -2314.68032023 Force two-norm initial, final = 30.8541 3.70009e-10 Force max component initial, final = 29.5925 2.03817e-10 Final line search alpha, max atom move = 1 2.03817e-10 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3153 | 1.3153 | 1.3153 | 0.0 | 75.20 Neigh | 0.21144 | 0.21144 | 0.21144 | 0.0 | 12.09 Comm | 0.069478 | 0.069478 | 0.069478 | 0.0 | 3.97 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.06 Other | | 0.1517 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 237 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154223 -2312.8063 -2312.8063 8774.609 -223.29859 -75.04825 26622.174 -2312.8063 0 1154300 -2313.0198 -2313.0198 -134.39228 -150.02691 -140.70844 -112.44149 -2313.0198 0 1154400 -2313.024 -2313.024 -237.79377 4.2182585 -314.14733 -403.45223 -2313.024 0 1154500 -2313.0241 -2313.0241 -4.8183537 45.073724 -60.595947 1.0671615 -2313.0241 0 1154600 -2313.0241 -2313.0241 -4.4572126 -2.9281495 -8.1636571 -2.2798312 -2313.0241 0 1154700 -2313.0241 -2313.0241 0.24732389 0.063497442 0.16773738 0.51073686 -2313.0241 0 1154800 -2313.0241 -2313.0241 0.74521427 1.4975125 -0.099079381 0.83720969 -2313.0241 0 1154900 -2313.0241 -2313.0241 0.085199222 0.089951745 0.083271963 0.082373956 -2313.0241 0 1155000 -2313.0241 -2313.0241 -0.0027985434 -0.0031590052 -0.0033010902 -0.0019355347 -2313.0241 0 1155100 -2313.0241 -2313.0241 -0.00011233356 -0.00016083625 -0.00010291753 -7.3246899e-05 -2313.0241 0 1155200 -2313.0241 -2313.0241 -9.0407318e-07 -7.6257461e-06 9.1688453e-06 -4.2553188e-06 -2313.0241 0 1155224 -2313.0241 -2313.0241 -6.3819599e-07 -3.6710445e-06 2.8082853e-06 -1.0518287e-06 -2313.0241 0 Loop time of 1.4947 on 1 procs for 1001 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.80633628 -2313.0241136 -2313.0241136 Force two-norm initial, final = 29.9698 6.24739e-09 Force max component initial, final = 28.7862 3.97216e-09 Final line search alpha, max atom move = 1 3.97216e-09 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0851 | 1.0851 | 1.0851 | 0.0 | 72.60 Neigh | 0.22181 | 0.22181 | 0.22181 | 0.0 | 14.84 Comm | 0.060817 | 0.060817 | 0.060817 | 0.0 | 4.07 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.06 Other | | 0.1259 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 248 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155224 -2311.3436 -2311.3436 8018.0948 -728.21363 189.62039 24592.878 -2311.3436 0 1155300 -2311.5225 -2311.5225 -7.9956112 -18.903321 70.978984 -76.062496 -2311.5225 0 1155400 -2311.528 -2311.528 -12.408977 -19.524033 -2.0310644 -15.671832 -2311.528 0 1155500 -2311.528 -2311.528 -9.2988374 -15.747916 3.9813785 -16.129974 -2311.528 0 1155600 -2311.528 -2311.528 0.0072088082 1.6158154 -6.4105041 4.8163151 -2311.528 0 1155700 -2311.528 -2311.528 -0.0031752625 -1.0994249 2.1970751 -1.107176 -2311.528 0 1155800 -2311.528 -2311.528 0.080718101 0.20219181 0.17466437 -0.13470187 -2311.528 0 1155889 -2311.528 -2311.528 0.041848116 0.013285791 0.071711183 0.040547374 -2311.528 0 Loop time of 1.09279 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 = -2311.34362769 -2311.52801975 -2311.52801975 Force two-norm initial, final = 27.6779 9.24747e-05 Force max component initial, final = 26.6072 7.76227e-05 Final line search alpha, max atom move = 1 7.76227e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74862 | 0.74862 | 0.74862 | 0.0 | 68.50 Neigh | 0.21485 | 0.21485 | 0.21485 | 0.0 | 19.66 Comm | 0.044779 | 0.044779 | 0.044779 | 0.0 | 4.10 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.05 Other | | 0.08383 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 239 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155889 -2311.8705 -2311.8705 -1664.1389 -381.38472 537.47623 -5148.5082 -2311.8705 0 1155900 -2311.8782 -2311.8782 -586.84539 -889.22756 0.63667855 -871.94529 -2311.8782 0 1156000 -2311.88 -2311.88 -134.7014 -110.2831 -138.13566 -155.68544 -2311.88 0 1156100 -2311.8801 -2311.8801 -3.7727135 5.4188466 -28.555343 11.818356 -2311.8801 0 1156200 -2311.8801 -2311.8801 2.157445 3.6170659 2.6683787 0.18689049 -2311.8801 0 1156300 -2311.8801 -2311.8801 0.61791779 -1.7200906 -1.5996723 5.1735163 -2311.8801 0 1156400 -2311.8801 -2311.8801 -0.16494269 -0.086939687 0.04451898 -0.45240737 -2311.8801 0 1156500 -2311.8801 -2311.8801 0.082744729 -0.027827977 0.15973238 0.11632979 -2311.8801 0 1156549 -2311.8801 -2311.8801 -0.0061054713 -0.031177918 0.018386085 -0.0055245812 -2311.8801 0 Loop time of 0.971553 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 = -2311.87052802 -2311.88009051 -2311.88009051 Force two-norm initial, final = 5.83321 4.99697e-05 Force max component initial, final = 5.57326 3.37459e-05 Final line search alpha, max atom move = 1 3.37459e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72444 | 0.72444 | 0.72444 | 0.0 | 74.57 Neigh | 0.12449 | 0.12449 | 0.12449 | 0.0 | 12.81 Comm | 0.038997 | 0.038997 | 0.038997 | 0.0 | 4.01 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.06 Other | | 0.08293 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 138 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 : 1156549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156549 -2310.4296 -2310.4296 7092.6057 -930.43652 356.76501 21851.489 -2310.4296 0 1156600 -2310.5695 -2310.5695 -645.50666 -2456.6421 504.5249 15.597176 -2310.5695 0 1156700 -2310.5741 -2310.5741 296.09475 121.55218 578.59274 188.13934 -2310.5741 0 1156800 -2310.5744 -2310.5744 -4.0903265 2.1619058 -24.838021 10.405136 -2310.5744 0 1156900 -2310.5744 -2310.5744 5.4342745 0.30015735 9.8247184 6.1779477 -2310.5744 0 1157000 -2310.5744 -2310.5744 3.8971669 5.9436953 3.1445993 2.6032062 -2310.5744 0 1157074 -2310.5744 -2310.5744 -0.21217006 -0.2626662 -0.25711859 -0.1167254 -2310.5744 0 Loop time of 0.918531 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 = -2310.42957307 -2310.57438946 -2310.57438946 Force two-norm initial, final = 24.5831 0.000469428 Force max component initial, final = 23.6511 0.00028446 Final line search alpha, max atom move = 1 0.00028446 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5749 | 0.5749 | 0.5749 | 0.0 | 62.59 Neigh | 0.2361 | 0.2361 | 0.2361 | 0.0 | 25.70 Comm | 0.04044 | 0.04044 | 0.04044 | 0.0 | 4.40 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.05 Other | | 0.06654 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 262 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157074 -2309.3542 -2309.3542 5939.5056 -1245.4923 397.64006 18666.369 -2309.3542 0 1157100 -2309.4522 -2309.4522 -319.30528 219.97416 -463.96701 -713.92298 -2309.4522 0 1157200 -2309.4616 -2309.4616 64.318758 173.64238 -56.540725 75.854623 -2309.4616 0 1157300 -2309.4616 -2309.4616 -73.775294 -74.770431 -47.386917 -99.168534 -2309.4616 0 1157400 -2309.4616 -2309.4616 2.2904152 4.2156198 1.0047173 1.6509085 -2309.4616 0 1157500 -2309.4616 -2309.4616 -0.892035 -1.4179853 -1.5046109 0.24649121 -2309.4616 0 1157600 -2309.4616 -2309.4616 0.22153219 0.061217297 0.73607468 -0.13269541 -2309.4616 0 1157700 -2309.4616 -2309.4616 -0.037740851 -0.016205919 0.11920652 -0.21622316 -2309.4616 0 1157705 -2309.4616 -2309.4616 0.10258175 -0.027674504 0.2135927 0.12182705 -2309.4616 0 Loop time of 1.04785 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.35418401 -2309.46164852 -2309.46164852 Force two-norm initial, final = 21.0313 0.000315144 Force max component initial, final = 20.2138 0.000231388 Final line search alpha, max atom move = 1 0.000231388 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72978 | 0.72978 | 0.72978 | 0.0 | 69.65 Neigh | 0.19689 | 0.19689 | 0.19689 | 0.0 | 18.79 Comm | 0.041777 | 0.041777 | 0.041777 | 0.0 | 3.99 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.05 Other | | 0.07872 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 218 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157705 -2308.4651 -2308.4651 4922.1329 -1157.2175 337.31327 15586.303 -2308.4651 0 1157800 -2308.5401 -2308.5401 126.24319 72.440775 28.371957 277.91683 -2308.5401 0 1157900 -2308.5406 -2308.5406 -11.448557 -21.323415 -41.438124 28.415866 -2308.5406 0 1158000 -2308.5406 -2308.5406 0.24168564 -11.97752 14.249277 -1.5467001 -2308.5406 0 1158100 -2308.5406 -2308.5406 -0.042621757 1.6315995 0.29565307 -2.0551178 -2308.5406 0 1158200 -2308.5406 -2308.5406 -0.012089618 -0.027361985 -0.061262898 0.052356029 -2308.5406 0 1158300 -2308.5406 -2308.5406 -0.017111588 0.022996705 -0.033958896 -0.040372574 -2308.5406 0 1158400 -2308.5406 -2308.5406 0.072782895 0.063494967 0.072268278 0.082585441 -2308.5406 0 1158500 -2308.5406 -2308.5406 -0.0002641665 0.00010419594 -0.00028578448 -0.00061091096 -2308.5406 0 1158594 -2308.5406 -2308.5406 -3.6272602e-07 -8.058225e-07 5.893805e-07 -8.7173605e-07 -2308.5406 0 Loop time of 1.33014 on 1 procs for 889 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 = -2308.46510972 -2308.54060533 -2308.54060533 Force two-norm initial, final = 17.5625 1.84667e-09 Force max component initial, final = 16.8857 9.44409e-10 Final line search alpha, max atom move = 1 9.44409e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97331 | 0.97331 | 0.97331 | 0.0 | 73.17 Neigh | 0.19275 | 0.19275 | 0.19275 | 0.0 | 14.49 Comm | 0.052936 | 0.052936 | 0.052936 | 0.0 | 3.98 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.06 Other | | 0.1103 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 214 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158594 -2307.7567 -2307.7567 3825.5391 -1131.9341 228.8202 12379.731 -2307.7567 0 1158600 -2307.7884 -2307.7884 -498.32989 -397.93594 351.57335 -1448.6271 -2307.7884 0 1158700 -2307.805 -2307.805 14.204867 102.85288 -153.04942 92.811149 -2307.805 0 1158800 -2307.8053 -2307.8053 5.9318875 47.688844 -121.01466 91.121475 -2307.8053 0 1158900 -2307.8054 -2307.8054 -5.6125795 -7.5715839 -9.3366838 0.070529115 -2307.8054 0 1159000 -2307.8054 -2307.8054 -0.01437531 3.4429914 -6.4290976 2.9429803 -2307.8054 0 1159100 -2307.8054 -2307.8054 -1.0877614 -0.67797218 -1.0493209 -1.5359909 -2307.8054 0 1159200 -2307.8054 -2307.8054 -0.0076166251 -0.0022658065 0.00093385409 -0.021517923 -2307.8054 0 1159300 -2307.8054 -2307.8054 -0.0089641364 -0.0097402773 -0.0086940465 -0.0084580853 -2307.8054 0 1159346 -2307.8054 -2307.8054 0.0017355787 0.0017836889 0.0015073786 0.0019156685 -2307.8054 0 Loop time of 1.17172 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.75670219 -2307.8053581 -2307.8053581 Force two-norm initial, final = 13.9699 3.50382e-06 Force max component initial, final = 13.4168 2.07614e-06 Final line search alpha, max atom move = 1 2.07614e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82394 | 0.82394 | 0.82394 | 0.0 | 70.32 Neigh | 0.20575 | 0.20575 | 0.20575 | 0.0 | 17.56 Comm | 0.047673 | 0.047673 | 0.047673 | 0.0 | 4.07 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.06 Other | | 0.09353 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 226 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159346 -2307.2211 -2307.2211 2925.9104 -858.14929 212.6968 9423.1838 -2307.2211 0 1159400 -2307.2482 -2307.2482 -771.50858 -1125.9414 -683.56667 -505.01762 -2307.2482 0 1159500 -2307.2495 -2307.2495 -13.349085 77.245704 -125.11901 7.8260528 -2307.2495 0 1159600 -2307.2495 -2307.2495 -11.206486 -7.8351716 -12.498733 -13.285555 -2307.2495 0 1159700 -2307.2495 -2307.2495 -4.4737601 -5.8262138 -7.5396925 -0.055374122 -2307.2495 0 1159792 -2307.2495 -2307.2495 -0.015085538 -0.048115616 -0.082261573 0.085120576 -2307.2495 0 Loop time of 0.766911 on 1 procs for 446 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.2211246 -2307.24949743 -2307.24949743 Force two-norm initial, final = 10.6283 0.000148049 Force max component initial, final = 10.2156 9.22788e-05 Final line search alpha, max atom move = 1 9.22788e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48956 | 0.48956 | 0.48956 | 0.0 | 63.83 Neigh | 0.18782 | 0.18782 | 0.18782 | 0.0 | 24.49 Comm | 0.033067 | 0.033067 | 0.033067 | 0.0 | 4.31 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.05 Other | | 0.056 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 206 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159792 -2306.852 -2306.852 2017.1583 -636.964 190.09778 6498.3412 -2306.852 0 1159800 -2306.8608 -2306.8608 -1008.526 -1081.7865 -2369.4003 425.60894 -2306.8608 0 1159900 -2306.8656 -2306.8656 -20.030454 -6.6069197 -15.953652 -37.530789 -2306.8656 0 1160000 -2306.8656 -2306.8656 0.85235353 6.9874887 0.43641399 -4.8668421 -2306.8656 0 1160100 -2306.8656 -2306.8656 -3.4285036 -5.3730297 -5.1185269 0.20604589 -2306.8656 0 1160200 -2306.8656 -2306.8656 0.2373649 0.46346446 -0.29047121 0.53910146 -2306.8656 0 1160300 -2306.8656 -2306.8656 0.2399088 0.42678947 0.73137961 -0.43844269 -2306.8656 0 1160330 -2306.8656 -2306.8656 -0.089881978 -0.02964603 -0.094471161 -0.14552874 -2306.8656 0 Loop time of 0.855802 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.85196411 -2306.86563052 -2306.86563052 Force two-norm initial, final = 7.333 0.000220643 Force max component initial, final = 7.04645 0.000157804 Final line search alpha, max atom move = 1 0.000157804 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59049 | 0.59049 | 0.59049 | 0.0 | 69.00 Neigh | 0.16119 | 0.16119 | 0.16119 | 0.0 | 18.83 Comm | 0.03567 | 0.03567 | 0.03567 | 0.0 | 4.17 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.05 Other | | 0.0679 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 178 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160330 -2306.6436 -2306.6436 1165.6095 -249.13882 71.786838 3674.1804 -2306.6436 0 1160400 -2306.6479 -2306.6479 14.862088 448.38235 45.921076 -449.71717 -2306.6479 0 1160500 -2306.648 -2306.648 -15.943898 -26.335622 -33.384819 11.888747 -2306.648 0 1160600 -2306.648 -2306.648 -2.8265953 0.77365534 -7.0277132 -2.225728 -2306.648 0 1160700 -2306.648 -2306.648 2.2894217 2.0318468 4.0270398 0.80937831 -2306.648 0 1160800 -2306.648 -2306.648 0.16877253 0.13940805 0.39984492 -0.032935382 -2306.648 0 1160810 -2306.648 -2306.648 -0.027270987 -0.027899613 0.018477526 -0.072390875 -2306.648 0 Loop time of 0.753248 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 = -2306.64356155 -2306.64797273 -2306.64797273 Force two-norm initial, final = 4.13376 0.000137924 Force max component initial, final = 3.98474 7.85099e-05 Final line search alpha, max atom move = 1 7.85099e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52474 | 0.52474 | 0.52474 | 0.0 | 69.66 Neigh | 0.13648 | 0.13648 | 0.13648 | 0.0 | 18.12 Comm | 0.031195 | 0.031195 | 0.031195 | 0.0 | 4.14 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.05 Other | | 0.06032 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160810 -2306.5952 -2306.5952 273.41927 -103.94471 38.174272 886.02825 -2306.5952 0 1160900 -2306.5954 -2306.5954 -19.12642 -27.120457 -73.572309 43.313505 -2306.5954 0 1161000 -2306.5954 -2306.5954 -1.3557837 1.7876837 0.34903411 -6.2040687 -2306.5954 0 1161100 -2306.5954 -2306.5954 -0.3171289 -0.048037647 0.41563872 -1.3189878 -2306.5954 0 1161200 -2306.5954 -2306.5954 0.018594431 0.010968745 0.031311849 0.013502701 -2306.5954 0 1161299 -2306.5954 -2306.5954 0.0010950533 0.0059686625 -0.010996583 0.0083130809 -2306.5954 0 Loop time of 0.716986 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 = -2306.59515722 -2306.59542093 -2306.59542093 Force two-norm initial, final = 1.00224 2.63158e-05 Force max component initial, final = 0.961011 1.19274e-05 Final line search alpha, max atom move = 1 1.19274e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54443 | 0.54443 | 0.54443 | 0.0 | 75.93 Neigh | 0.08358 | 0.08358 | 0.08358 | 0.0 | 11.66 Comm | 0.027296 | 0.027296 | 0.027296 | 0.0 | 3.81 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.06 Other | | 0.06115 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 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 : 1161299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161299 -2306.705 -2306.705 -522.75574 225.29661 -20.644211 -1772.9196 -2306.705 0 1161300 -2306.705 -2306.705 267.51243 412.73592 327.68633 62.115042 -2306.705 0 1161400 -2306.706 -2306.706 12.034845 6.276611 3.3829963 26.444926 -2306.706 0 1161500 -2306.7061 -2306.7061 1.1229848 6.2046106 1.6439549 -4.479611 -2306.7061 0 1161600 -2306.7061 -2306.7061 0.94070481 -0.1984711 1.1776985 1.842887 -2306.7061 0 1161700 -2306.7061 -2306.7061 -0.022174072 -0.043749059 0.045315288 -0.068088444 -2306.7061 0 1161800 -2306.7061 -2306.7061 -0.038747638 -0.027224266 -0.032979555 -0.056039093 -2306.7061 0 1161900 -2306.7061 -2306.7061 -0.0026086533 -0.0085539712 -0.0071657689 0.0078937803 -2306.7061 0 1161954 -2306.7061 -2306.7061 -0.0014067809 -0.0015516395 -0.00099042345 -0.0016782797 -2306.7061 0 Loop time of 0.975267 on 1 procs for 655 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.704973 -2306.70605476 -2306.70605476 Force two-norm initial, final = 2.00671 4.18484e-06 Force max component initial, final = 1.923 1.82035e-06 Final line search alpha, max atom move = 1 1.82035e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73244 | 0.73244 | 0.73244 | 0.0 | 75.10 Neigh | 0.12207 | 0.12207 | 0.12207 | 0.0 | 12.52 Comm | 0.038054 | 0.038054 | 0.038054 | 0.0 | 3.90 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.06 Other | | 0.08197 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59487 ave 59487 max 59487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59487 Ave neighs/atom = 512.819 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161954 -2306.9738 -2306.9738 -1352.2146 452.35775 -100.80612 -4408.1954 -2306.9738 0 1162000 -2306.9801 -2306.9801 1.6927818 38.272914 -23.775526 -9.419042 -2306.9801 0 1162100 -2306.9805 -2306.9805 -13.16721 -24.733555 -8.1893373 -6.5787392 -2306.9805 0 1162200 -2306.9805 -2306.9805 -5.0718841 -2.2371034 -17.819993 4.8414439 -2306.9805 0 1162300 -2306.9805 -2306.9805 2.2816068 2.8159203 3.5514811 0.47741892 -2306.9805 0 1162400 -2306.9805 -2306.9805 -0.71828933 -0.96930236 -0.46995952 -0.71560611 -2306.9805 0 1162500 -2306.9805 -2306.9805 0.050832287 -0.01144497 -0.034083616 0.19802545 -2306.9805 0 1162600 -2306.9805 -2306.9805 0.015492412 -0.0046974902 0.025107374 0.026067351 -2306.9805 0 1162700 -2306.9805 -2306.9805 0.0041929473 -0.00057416953 0.011526946 0.0016260657 -2306.9805 0 1162800 -2306.9805 -2306.9805 -3.3933689e-06 -2.578611e-06 -4.6592198e-06 -2.9422759e-06 -2306.9805 0 1162812 -2306.9805 -2306.9805 -3.1390889e-07 -7.5914837e-08 -5.2704181e-07 -3.3877003e-07 -2306.9805 0 Loop time of 1.36291 on 1 procs for 858 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.97376973 -2306.98051663 -2306.98051663 Force two-norm initial, final = 4.9749 7.17819e-10 Force max component initial, final = 4.78115 5.71571e-10 Final line search alpha, max atom move = 1 5.71571e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0028 | 1.0028 | 1.0028 | 0.0 | 73.58 Neigh | 0.20038 | 0.20038 | 0.20038 | 0.0 | 14.70 Comm | 0.052034 | 0.052034 | 0.052034 | 0.0 | 3.82 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.05 Other | | 0.1067 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59503 ave 59503 max 59503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59503 Ave neighs/atom = 512.957 Neighbor list builds = 220 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162812 -2307.4059 -2307.4059 -2172.5169 606.21867 -167.99005 -6955.7792 -2307.4059 0 1162900 -2307.4229 -2307.4229 -84.2226 -207.09198 126.61754 -172.19335 -2307.4229 0 1163000 -2307.4231 -2307.4231 16.918496 12.33359 8.1133145 30.308584 -2307.4231 0 1163100 -2307.4231 -2307.4231 -6.7624079 -0.11385018 -12.617631 -7.5557421 -2307.4231 0 1163200 -2307.4231 -2307.4231 0.37291778 -0.79690961 1.6259757 0.28968723 -2307.4231 0 1163300 -2307.4231 -2307.4231 0.017217118 0.013989958 0.0011014626 0.036559933 -2307.4231 0 1163364 -2307.4231 -2307.4231 0.054882477 0.16107618 -0.049517005 0.05308826 -2307.4231 0 Loop time of 0.886566 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.40591837 -2307.42311419 -2307.42311419 Force two-norm initial, final = 7.84165 0.000195208 Force max component initial, final = 7.54338 0.000174648 Final line search alpha, max atom move = 1 0.000174648 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61693 | 0.61693 | 0.61693 | 0.0 | 69.59 Neigh | 0.1645 | 0.1645 | 0.1645 | 0.0 | 18.56 Comm | 0.035946 | 0.035946 | 0.035946 | 0.0 | 4.05 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.05 Other | | 0.06862 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 180 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163364 -2308.0071 -2308.0071 -2935.4799 794.20495 -139.95397 -9460.6907 -2308.0071 0 1163400 -2308.0368 -2308.0368 -575.41153 -385.05527 -1182.8695 -158.30987 -2308.0368 0 1163500 -2308.0395 -2308.0395 162.58349 40.203547 144.64375 302.90316 -2308.0395 0 1163600 -2308.0395 -2308.0395 58.086343 90.225021 31.812281 52.221727 -2308.0395 0 1163700 -2308.0395 -2308.0395 -13.078317 -13.095385 -13.685053 -12.454513 -2308.0395 0 1163774 -2308.0395 -2308.0395 0.62731817 0.59646024 0.59011558 0.6953787 -2308.0395 0 Loop time of 0.760064 on 1 procs for 410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.00708232 -2308.03953446 -2308.03953446 Force two-norm initial, final = 10.662 0.00157505 Force max component initial, final = 10.258 0.000753979 Final line search alpha, max atom move = 1 0.000753979 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45806 | 0.45806 | 0.45806 | 0.0 | 60.27 Neigh | 0.21686 | 0.21686 | 0.21686 | 0.0 | 28.53 Comm | 0.033223 | 0.033223 | 0.033223 | 0.0 | 4.37 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.05 Other | | 0.05148 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 238 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163774 -2308.7837 -2308.7837 -3797.2663 889.71475 -317.43972 -11964.074 -2308.7837 0 1163800 -2308.8302 -2308.8302 -386.82059 3228.4105 -2421.5687 -1967.3036 -2308.8302 0 1163900 -2308.8365 -2308.8365 -140.69201 -109.89812 -108.06195 -204.11595 -2308.8365 0 1164000 -2308.8366 -2308.8366 18.032527 51.295757 -33.617688 36.419512 -2308.8366 0 1164100 -2308.8366 -2308.8366 -10.757641 -13.878487 -21.911153 3.5167165 -2308.8366 0 1164200 -2308.8366 -2308.8366 -0.065550839 -0.52102648 0.12629096 0.198083 -2308.8366 0 1164300 -2308.8366 -2308.8366 0.21187111 0.36767541 -0.0049262955 0.27286421 -2308.8366 0 1164400 -2308.8366 -2308.8366 -0.062413004 0.16783461 0.25301469 -0.60808832 -2308.8366 0 1164500 -2308.8366 -2308.8366 0.018178182 -0.033678783 -0.045846517 0.13405985 -2308.8366 0 1164600 -2308.8366 -2308.8366 -0.00010532786 0.00010735613 -0.00024914936 -0.00017419036 -2308.8366 0 1164698 -2308.8366 -2308.8366 -1.0037141e-07 -1.248737e-07 -1.476153e-07 -2.8625245e-08 -2308.8366 0 Loop time of 1.40416 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.78374502 -2308.83656704 -2308.83656704 Force two-norm initial, final = 13.4762 5.16424e-10 Force max component initial, final = 12.969 1.59967e-10 Final line search alpha, max atom move = 1 1.59967e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0344 | 1.0344 | 1.0344 | 0.0 | 73.67 Neigh | 0.19892 | 0.19892 | 0.19892 | 0.0 | 14.17 Comm | 0.054772 | 0.054772 | 0.054772 | 0.0 | 3.90 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.06 Other | | 0.1151 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 218 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164698 -2309.7445 -2309.7445 -4499.6554 1030.1989 -282.41231 -14246.753 -2309.7445 0 1164700 -2309.749 -2309.749 -2197.6876 -3290.7048 -3129.5486 -172.80946 -2309.749 0 1164800 -2309.8212 -2309.8212 -153.11432 -740.57779 560.859 -279.62418 -2309.8212 0 1164900 -2309.8217 -2309.8217 0.37576345 -29.348905 0.68863717 29.787558 -2309.8217 0 1165000 -2309.8217 -2309.8217 -2.0339157 -3.6979262 10.729901 -13.133722 -2309.8217 0 1165100 -2309.8217 -2309.8217 -0.74827237 -0.5260844 -1.750152 0.031419316 -2309.8217 0 1165200 -2309.8217 -2309.8217 -0.40598787 -0.98389513 -0.066330215 -0.16773827 -2309.8217 0 1165300 -2309.8217 -2309.8217 -0.094288962 -0.12453055 -0.039328315 -0.11900802 -2309.8217 0 1165400 -2309.8217 -2309.8217 -0.016633005 -0.013224953 -0.019481483 -0.01719258 -2309.8217 0 1165500 -2309.8217 -2309.8217 -2.6224543e-05 2.340499e-05 3.2103541e-05 -0.00013418216 -2309.8217 0 1165600 -2309.8217 -2309.8217 5.0750222e-10 1.0594488e-08 1.648136e-08 -2.5553341e-08 -2309.8217 0 1165602 -2309.8217 -2309.8217 8.5514964e-08 5.9639967e-08 6.1206777e-08 1.3569815e-07 -2309.8217 0 Loop time of 1.38116 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.7444972 -2309.82171657 -2309.82171657 Force two-norm initial, final = 16.0532 1.78596e-10 Force max component initial, final = 15.4383 1.47048e-10 Final line search alpha, max atom move = 1 1.47048e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.011 | 1.011 | 1.011 | 0.0 | 73.20 Neigh | 0.20264 | 0.20264 | 0.20264 | 0.0 | 14.67 Comm | 0.054651 | 0.054651 | 0.054651 | 0.0 | 3.96 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.06 Other | | 0.112 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 222 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165602 -2310.8933 -2310.8933 -5317.2515 923.90472 -307.6859 -16567.973 -2310.8933 0 1165700 -2310.9974 -2310.9974 -310.78043 -552.95878 78.630154 -458.01268 -2310.9974 0 1165800 -2310.9993 -2310.9993 4.7107367 24.303536 -15.472398 5.3010721 -2310.9993 0 1165900 -2310.9995 -2310.9995 -1.9986791 -1.3531956 -1.9837886 -2.6590531 -2310.9995 0 1166000 -2310.9995 -2310.9995 0.4540592 -0.86757984 9.899998 -7.6702405 -2310.9995 0 1166100 -2310.9995 -2310.9995 4.9449619 -0.4901708 -1.4275362 16.752593 -2310.9995 0 1166200 -2310.9995 -2310.9995 -0.27006555 -0.41166941 -0.4130817 0.014554442 -2310.9995 0 1166300 -2310.9995 -2310.9995 -0.0025059932 -0.014838527 -0.0041335042 0.011454052 -2310.9995 0 1166400 -2310.9995 -2310.9995 0.00051412643 -0.0012680514 0.0036832738 -0.00087284312 -2310.9995 0 1166500 -2310.9995 -2310.9995 1.0357592e-05 -4.0860582e-08 1.6169447e-05 1.4944189e-05 -2310.9995 0 1166600 -2310.9995 -2310.9995 -3.1113473e-08 1.8870416e-08 -8.53006e-08 -2.6910235e-08 -2310.9995 0 1166625 -2310.9995 -2310.9995 7.6234633e-09 1.0134344e-08 6.6244714e-10 1.2073598e-08 -2310.9995 0 Loop time of 1.65294 on 1 procs for 1023 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.89331768 -2310.99949278 -2310.99949278 Force two-norm initial, final = 18.6493 3.91863e-11 Force max component initial, final = 17.9467 1.30784e-11 Final line search alpha, max atom move = 1 1.30784e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1445 | 1.1445 | 1.1445 | 0.0 | 69.24 Neigh | 0.31001 | 0.31001 | 0.31001 | 0.0 | 18.75 Comm | 0.068025 | 0.068025 | 0.068025 | 0.0 | 4.12 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.05 Other | | 0.1293 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 338 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166625 -2312.2298 -2312.2298 -6016.133 800.42545 -269.28318 -18579.541 -2312.2298 0 1166700 -2312.3644 -2312.3644 -665.59593 -1864.7332 -59.166085 -72.888507 -2312.3644 0 1166800 -2312.3671 -2312.3671 -45.05504 -66.084518 -21.651202 -47.4294 -2312.3671 0 1166900 -2312.3672 -2312.3672 -22.757077 -5.9847408 -6.789273 -55.497217 -2312.3672 0 1167000 -2312.3672 -2312.3672 2.2899449 4.3925296 -0.83825884 3.3155639 -2312.3672 0 1167100 -2312.3672 -2312.3672 1.2829212 -0.32328042 2.2986723 1.8733716 -2312.3672 0 1167200 -2312.3672 -2312.3672 0.42287457 0.29078718 -0.41260222 1.3904388 -2312.3672 0 1167300 -2312.3672 -2312.3672 0.3232859 -0.29886583 0.59783376 0.67088978 -2312.3672 0 1167400 -2312.3672 -2312.3672 -0.12508862 -0.10371313 -0.11243824 -0.1591145 -2312.3672 0 1167500 -2312.3672 -2312.3672 0.0029158201 0.0022882217 0.0077209622 -0.0012617238 -2312.3672 0 1167600 -2312.3672 -2312.3672 0.0037187104 0.0014142545 -0.0061291007 0.015870977 -2312.3672 0 1167700 -2312.3672 -2312.3672 -6.4574633e-06 -0.00017517677 7.3602584e-05 8.2201795e-05 -2312.3672 0 1167728 -2312.3672 -2312.3672 5.1121705e-05 3.1749087e-05 0.00027199325 -0.00015037722 -2312.3672 0 Loop time of 1.65454 on 1 procs for 1103 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.22976562 -2312.36717704 -2312.36717704 Force two-norm initial, final = 20.9079 4.72631e-07 Force max component initial, final = 20.1164 2.94358e-07 Final line search alpha, max atom move = 1 2.94358e-07 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2347 | 1.2347 | 1.2347 | 0.0 | 74.62 Neigh | 0.20406 | 0.20406 | 0.20406 | 0.0 | 12.33 Comm | 0.063652 | 0.063652 | 0.063652 | 0.0 | 3.85 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.06 Other | | 0.151 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 224 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167728 -2313.7396 -2313.7396 -6679.0978 507.46451 -259.52283 -20285.235 -2313.7396 0 1167800 -2313.9032 -2313.9032 344.85334 929.29939 1603.274 -1498.0134 -2313.9032 0 1167900 -2313.9054 -2313.9054 -55.346887 68.908355 -290.32526 55.376245 -2313.9054 0 1168000 -2313.9055 -2313.9055 -33.231718 -29.36219 -30.169128 -40.163837 -2313.9055 0 1168100 -2313.9055 -2313.9055 0.59475504 13.444246 -3.0392596 -8.6207209 -2313.9055 0 1168200 -2313.9055 -2313.9055 -1.2280837 2.9258431 -4.2180531 -2.3920411 -2313.9055 0 1168300 -2313.9055 -2313.9055 -0.092050971 0.89048497 -2.1925812 1.0259434 -2313.9055 0 1168400 -2313.9055 -2313.9055 -0.16488727 -0.14809904 -0.12670603 -0.21985674 -2313.9055 0 1168500 -2313.9055 -2313.9055 -0.00040820733 -0.00058272685 -0.00039742047 -0.00024447469 -2313.9055 0 1168600 -2313.9055 -2313.9055 1.0725338e-07 2.0640691e-06 -7.1354473e-06 5.3931383e-06 -2313.9055 0 1168625 -2313.9055 -2313.9055 -3.7179463e-08 4.9975603e-08 3.1076244e-07 -4.7227643e-07 -2313.9055 0 Loop time of 1.41022 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.7396235 -2313.90551778 -2313.90551778 Force two-norm initial, final = 22.8177 8.30827e-10 Force max component initial, final = 21.952 5.111e-10 Final line search alpha, max atom move = 1 5.111e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0064 | 1.0064 | 1.0064 | 0.0 | 71.36 Neigh | 0.23331 | 0.23331 | 0.23331 | 0.0 | 16.54 Comm | 0.057028 | 0.057028 | 0.057028 | 0.0 | 4.04 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.05 Other | | 0.1126 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 256 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168625 -2315.3793 -2315.3793 -7007.9001 103.75264 -57.922983 -21069.53 -2315.3793 0 1168700 -2315.556 -2315.556 -413.17286 48.183229 425.8768 -1713.5786 -2315.556 0 1168800 -2315.5627 -2315.5627 17.625616 28.761236 -13.651471 37.767084 -2315.5627 0 1168900 -2315.5629 -2315.5629 10.517939 77.605252 -20.575403 -25.476031 -2315.5629 0 1169000 -2315.563 -2315.563 -0.078377876 1.389196 1.038639 -2.6629686 -2315.563 0 1169100 -2315.563 -2315.563 -0.54204223 -0.38238838 0.70933285 -1.9530712 -2315.563 0 1169200 -2315.563 -2315.563 -0.44549018 3.5897848 -4.9165149 -0.0097405173 -2315.563 0 1169288 -2315.563 -2315.563 -0.18332992 -0.39438865 -0.3032965 0.1476954 -2315.563 0 Loop time of 1.18649 on 1 procs for 663 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.37926212 -2315.56295314 -2315.56295314 Force two-norm initial, final = 23.7128 0.000563472 Force max component initial, final = 22.7881 0.00042627 Final line search alpha, max atom move = 1 0.00042627 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74514 | 0.74514 | 0.74514 | 0.0 | 62.80 Neigh | 0.30632 | 0.30632 | 0.30632 | 0.0 | 25.82 Comm | 0.050911 | 0.050911 | 0.050911 | 0.0 | 4.29 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.05 Other | | 0.08344 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 337 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169288 -2317.0591 -2317.0591 -7045.6367 -586.04089 252.03712 -20802.906 -2317.0591 0 1169300 -2317.2039 -2317.2039 581.30644 687.68829 626.19187 430.03917 -2317.2039 0 1169400 -2317.2408 -2317.2408 0.013265421 -204.4778 -378.1498 582.66739 -2317.2408 0 1169500 -2317.2414 -2317.2414 -8.92126 -9.4876849 -10.718595 -6.5575005 -2317.2414 0 1169600 -2317.2414 -2317.2414 -2.9092134 21.497123 -4.7610639 -25.463699 -2317.2414 0 1169700 -2317.2414 -2317.2414 -4.5030112 -1.1702591 -6.8112545 -5.5275199 -2317.2414 0 1169800 -2317.2414 -2317.2414 -2.6907446 -1.7424248 -4.2477338 -2.0820753 -2317.2414 0 1169900 -2317.2414 -2317.2414 0.59727762 0.71326807 0.9692195 0.10934529 -2317.2414 0 1169945 -2317.2414 -2317.2414 -0.032143985 -0.092942686 -0.032902625 0.029413356 -2317.2414 0 Loop time of 1.12109 on 1 procs for 657 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.05913358 -2317.24141554 -2317.24141554 Force two-norm initial, final = 23.4366 0.000112844 Force max component initial, final = 22.4872 0.000100402 Final line search alpha, max atom move = 1 0.000100402 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73997 | 0.73997 | 0.73997 | 0.0 | 66.00 Neigh | 0.25183 | 0.25183 | 0.25183 | 0.0 | 22.46 Comm | 0.046693 | 0.046693 | 0.046693 | 0.0 | 4.16 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.05 Other | | 0.08195 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 277 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169945 -2318.6322 -2318.6322 -6530.0927 -1473.2265 693.70284 -18810.754 -2318.6322 0 1170000 -2318.7789 -2318.7789 367.96966 494.49535 546.25167 63.161982 -2318.7789 0 1170100 -2318.7825 -2318.7825 -59.296292 -73.562401 -133.84188 29.515405 -2318.7825 0 1170200 -2318.7827 -2318.7827 -29.389232 -87.725847 -72.527415 72.085566 -2318.7827 0 1170300 -2318.7827 -2318.7827 -3.7347814 -6.2699043 -4.8040473 -0.13039268 -2318.7827 0 1170400 -2318.7827 -2318.7827 0.55973928 -5.6233915 3.2775657 4.0250437 -2318.7827 0 1170500 -2318.7827 -2318.7827 0.4391735 1.833302 -0.16907535 -0.34670611 -2318.7827 0 1170600 -2318.7827 -2318.7827 0.45188092 0.51418266 0.65050688 0.19095322 -2318.7827 0 1170700 -2318.7827 -2318.7827 0.84578547 0.075048575 0.66022862 1.8020792 -2318.7827 0 1170800 -2318.7827 -2318.7827 -0.0013414792 0.005169409 -0.0045014398 -0.0046924068 -2318.7827 0 1170900 -2318.7827 -2318.7827 0.0058537793 -0.0084820689 0.017826208 0.008217199 -2318.7827 0 1171000 -2318.7827 -2318.7827 7.3884652e-05 -0.0031014479 -0.00065686882 0.0039799707 -2318.7827 0 1171100 -2318.7827 -2318.7827 3.9338634e-08 -7.0855387e-08 1.8693193e-07 1.9393608e-09 -2318.7827 0 1171169 -2318.7827 -2318.7827 7.7072779e-08 -1.9265328e-08 1.782051e-07 7.2278562e-08 -2318.7827 0 Loop time of 1.82354 on 1 procs for 1224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.63221094 -2318.78270878 -2318.78270878 Force two-norm initial, final = 21.2698 2.38533e-10 Force max component initial, final = 20.3228 1.92438e-10 Final line search alpha, max atom move = 1 1.92438e-10 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3767 | 1.3767 | 1.3767 | 0.0 | 75.49 Neigh | 0.22419 | 0.22419 | 0.22419 | 0.0 | 12.29 Comm | 0.06978 | 0.06978 | 0.06978 | 0.0 | 3.83 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.06 Other | | 0.1515 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 246 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171169 -2319.8884 -2319.8884 -5126.9632 -2334.1747 1478.5097 -14525.225 -2319.8884 0 1171200 -2319.9707 -2319.9707 -370.96192 -473.64165 -358.08687 -281.15726 -2319.9707 0 1171300 -2319.9767 -2319.9767 -299.49286 -637.03615 48.302501 -309.74493 -2319.9767 0 1171400 -2319.9772 -2319.9772 -17.395148 -19.23779 -15.31962 -17.628034 -2319.9772 0 1171500 -2319.9772 -2319.9772 5.8680644 1.2389231 3.7828393 12.582431 -2319.9772 0 1171600 -2319.9772 -2319.9772 0.79692199 1.5587007 0.48992558 0.34213967 -2319.9772 0 1171700 -2319.9772 -2319.9772 -0.48352628 -0.96929175 -0.53682216 0.055535087 -2319.9772 0 1171800 -2319.9772 -2319.9772 0.056699569 0.10929892 0.074557516 -0.013757727 -2319.9772 0 1171866 -2319.9772 -2319.9772 0.013259742 0.011750337 0.014412722 0.013616167 -2319.9772 0 Loop time of 1.15719 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 = -2319.88842648 -2319.97718359 -2319.97718359 Force two-norm initial, final = 16.65 4.00665e-05 Force max component initial, final = 15.6853 1.55575e-05 Final line search alpha, max atom move = 1 1.55575e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78391 | 0.78391 | 0.78391 | 0.0 | 67.74 Neigh | 0.23785 | 0.23785 | 0.23785 | 0.0 | 20.55 Comm | 0.047467 | 0.047467 | 0.047467 | 0.0 | 4.10 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.05 Other | | 0.0872 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 262 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171866 -2320.6031 -2320.6031 -2932.7849 -3206.785 2468.4096 -8059.9795 -2320.6031 0 1171900 -2320.6278 -2320.6278 -116.66294 -497.81528 162.50967 -14.683214 -2320.6278 0 1172000 -2320.6297 -2320.6297 8.1117895 5.4832447 -12.23768 31.089804 -2320.6297 0 1172100 -2320.6298 -2320.6298 -1.6674852 -4.7610799 -3.8392545 3.5978789 -2320.6298 0 1172200 -2320.6298 -2320.6298 -3.724779 -7.462711 -2.1295992 -1.5820268 -2320.6298 0 1172300 -2320.6298 -2320.6298 -1.2652384 -0.48999047 0.67208441 -3.9778092 -2320.6298 0 1172400 -2320.6298 -2320.6298 -0.092999849 0.24145604 0.36903045 -0.88948604 -2320.6298 0 1172500 -2320.6298 -2320.6298 0.15064696 0.19934124 0.23466298 0.017936671 -2320.6298 0 1172600 -2320.6298 -2320.6298 0.1067727 0.0033618901 -0.15005047 0.46700668 -2320.6298 0 1172616 -2320.6298 -2320.6298 -0.004166025 0.0035227956 -0.0011208119 -0.014900059 -2320.6298 0 Loop time of 1.13791 on 1 procs for 750 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.60313442 -2320.62977171 -2320.62977171 Force two-norm initial, final = 10.086 3.16466e-05 Force max component initial, final = 8.70065 1.60852e-05 Final line search alpha, max atom move = 1 1.60852e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8428 | 0.8428 | 0.8428 | 0.0 | 74.07 Neigh | 0.15692 | 0.15692 | 0.15692 | 0.0 | 13.79 Comm | 0.044273 | 0.044273 | 0.044273 | 0.0 | 3.89 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.05 Other | | 0.09314 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 172 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172616 -2320.6661 -2320.6661 -210.34 -3751.0152 3391.3574 -271.36223 -2320.6661 0 1172700 -2320.6668 -2320.6668 0.35698194 4.3541069 5.7392221 -9.0223832 -2320.6668 0 1172800 -2320.6668 -2320.6668 0.14743826 0.0059776245 0.31530726 0.12102991 -2320.6668 0 1172900 -2320.6668 -2320.6668 0.23610875 0.13655431 0.50435104 0.067420883 -2320.6668 0 1173000 -2320.6668 -2320.6668 -0.00062595379 -0.13974641 -0.030230165 0.16809872 -2320.6668 0 1173100 -2320.6668 -2320.6668 -3.3330829e-05 0.00037475232 -0.00053903906 6.4294257e-05 -2320.6668 0 1173200 -2320.6668 -2320.6668 -1.5767738e-06 2.2452659e-05 -3.3736652e-05 6.5536718e-06 -2320.6668 0 1173293 -2320.6668 -2320.6668 6.883332e-08 7.617217e-08 4.4945424e-08 8.5382367e-08 -2320.6668 0 Loop time of 0.90627 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.66613759 -2320.66678884 -2320.66678884 Force two-norm initial, final = 5.46667 1.63423e-10 Force max component initial, final = 4.04841 9.21511e-11 Final line search alpha, max atom move = 1 9.21511e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75915 | 0.75915 | 0.75915 | 0.0 | 83.77 Neigh | 0.029222 | 0.029222 | 0.029222 | 0.0 | 3.22 Comm | 0.032604 | 0.032604 | 0.032604 | 0.0 | 3.60 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.06 Other | | 0.08461 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 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 : 1173293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173293 -2320.1563 -2320.1563 2177.093 -4043.3904 3974.9281 6599.7412 -2320.1563 0 1173300 -2320.1686 -2320.1686 -637.11164 -806.24909 -647.49621 -457.58962 -2320.1686 0 1173400 -2320.1737 -2320.1737 138.56004 29.015583 413.40563 -26.741108 -2320.1737 0 1173500 -2320.1737 -2320.1737 2.797459 1.2548088 1.1851487 5.9524193 -2320.1737 0 1173600 -2320.1737 -2320.1737 -5.2770977 -8.7328015 -2.8133509 -4.2851408 -2320.1737 0 1173700 -2320.1737 -2320.1737 0.44331872 1.3189819 0.46075709 -0.44978286 -2320.1737 0 1173800 -2320.1737 -2320.1737 -0.082462917 -0.088520808 -0.37375575 0.21488781 -2320.1737 0 1173849 -2320.1737 -2320.1737 0.093972764 -0.27916282 -0.043918577 0.60499969 -2320.1737 0 Loop time of 0.873439 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.15629235 -2320.17370603 -2320.17370603 Force two-norm initial, final = 9.64584 0.000772608 Force max component initial, final = 7.12291 0.000652925 Final line search alpha, max atom move = 1 0.000652925 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62273 | 0.62273 | 0.62273 | 0.0 | 71.30 Neigh | 0.14466 | 0.14466 | 0.14466 | 0.0 | 16.56 Comm | 0.035281 | 0.035281 | 0.035281 | 0.0 | 4.04 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.05 Other | | 0.07018 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173849 -2319.2909 -2319.2909 3935.2467 -3732.0041 4165.8818 11371.862 -2319.2909 0 1173900 -2319.3373 -2319.3373 14.264763 -121.5293 249.35207 -85.028479 -2319.3373 0 1174000 -2319.3392 -2319.3392 -0.28474409 -10.976838 13.966939 -3.844333 -2319.3392 0 1174100 -2319.3392 -2319.3392 -14.515793 -95.186593 59.585224 -7.9460112 -2319.3392 0 1174200 -2319.3392 -2319.3392 0.93664721 2.8330116 1.2273053 -1.2503753 -2319.3392 0 1174300 -2319.3392 -2319.3392 -0.027208708 -0.097534601 -1.3021463 1.3180548 -2319.3392 0 1174400 -2319.3392 -2319.3392 1.6211009 2.0695051 3.9259566 -1.1321589 -2319.3392 0 1174500 -2319.3392 -2319.3392 -0.36352221 -0.073652108 -0.085930177 -0.93098434 -2319.3392 0 1174600 -2319.3392 -2319.3392 -0.069612129 2.6331717 -2.6788778 -0.16313028 -2319.3392 0 1174700 -2319.3392 -2319.3392 -0.00097469966 -0.00099414068 -0.0033500392 0.0014200809 -2319.3392 0 1174800 -2319.3392 -2319.3392 0.00061764064 0.00034155388 0.00092165765 0.00058971039 -2319.3392 0 1174803 -2319.3392 -2319.3392 0.00065734454 0.00062366819 0.00068306583 0.00066529961 -2319.3392 0 Loop time of 1.44251 on 1 procs for 954 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.29087063 -2319.33921673 -2319.33921673 Force two-norm initial, final = 14.1924 1.24844e-06 Force max component initial, final = 12.2749 7.37391e-07 Final line search alpha, max atom move = 1 7.37391e-07 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0687 | 1.0687 | 1.0687 | 0.0 | 74.09 Neigh | 0.19645 | 0.19645 | 0.19645 | 0.0 | 13.62 Comm | 0.056629 | 0.056629 | 0.056629 | 0.0 | 3.93 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.06 Other | | 0.1197 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 216 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174803 -2318.2944 -2318.2944 4780.9221 -3398.607 3996.865 13744.508 -2318.2944 0 1174900 -2318.3603 -2318.3603 -138.53033 -28.986101 -244.46251 -142.14237 -2318.3603 0 1175000 -2318.361 -2318.361 30.831514 20.706694 88.382974 -16.595126 -2318.361 0 1175100 -2318.361 -2318.361 -2.8378779 -3.658469 0.10683981 -4.9620046 -2318.361 0 1175200 -2318.361 -2318.361 2.3429194 3.9676115 15.321177 -12.26003 -2318.361 0 1175300 -2318.361 -2318.361 -0.048065795 -0.23549666 0.10585423 -0.014554961 -2318.361 0 1175400 -2318.361 -2318.361 0.012821784 -0.015732365 0.033360313 0.020837402 -2318.361 0 1175500 -2318.361 -2318.361 -7.5483599e-07 5.7606737e-05 -3.9868505e-05 -2.000274e-05 -2318.361 0 1175506 -2318.361 -2318.361 3.3039268e-05 -4.1249135e-06 0.00016903432 -6.5791599e-05 -2318.361 0 Loop time of 1.14215 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 = -2318.29436609 -2318.3609881 -2318.3609881 Force two-norm initial, final = 16.5056 1.98609e-07 Force max component initial, final = 14.8396 1.82537e-07 Final line search alpha, max atom move = 1 1.82537e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80139 | 0.80139 | 0.80139 | 0.0 | 70.17 Neigh | 0.20697 | 0.20697 | 0.20697 | 0.0 | 18.12 Comm | 0.045484 | 0.045484 | 0.045484 | 0.0 | 3.98 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.05 Other | | 0.08756 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 228 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175506 -2317.3196 -2317.3196 4890.4416 -2853.6059 3490.8129 14034.118 -2317.3196 0 1175600 -2317.386 -2317.386 -368.8226 -366.94256 -547.50211 -192.02312 -2317.386 0 1175700 -2317.3866 -2317.3866 2.6540306 -28.178652 -19.840214 55.980958 -2317.3866 0 1175800 -2317.3866 -2317.3866 10.928304 10.004774 16.253211 6.5269273 -2317.3866 0 1175900 -2317.3866 -2317.3866 13.054649 17.281839 12.677134 9.2049725 -2317.3866 0 1176000 -2317.3866 -2317.3866 1.5995241 2.0001532 -2.2201452 5.0185641 -2317.3866 0 1176100 -2317.3866 -2317.3866 0.11240722 0.083870259 0.19184266 0.061508736 -2317.3866 0 1176200 -2317.3866 -2317.3866 -0.0029808921 -3.1837136e-05 0.0014626706 -0.01037351 -2317.3866 0 1176300 -2317.3866 -2317.3866 1.0446298e-05 -0.00019310916 -0.00018038834 0.00040483639 -2317.3866 0 1176385 -2317.3866 -2317.3866 -3.7167075e-07 5.0434052e-07 -2.0233165e-06 4.0396379e-07 -2317.3866 0 Loop time of 1.36379 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.31955343 -2317.38664161 -2317.38664161 Force two-norm initial, final = 16.5411 2.33685e-09 Force max component initial, final = 15.1567 2.18568e-09 Final line search alpha, max atom move = 1 2.18568e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98373 | 0.98373 | 0.98373 | 0.0 | 72.13 Neigh | 0.2159 | 0.2159 | 0.2159 | 0.0 | 15.83 Comm | 0.054039 | 0.054039 | 0.054039 | 0.0 | 3.96 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.05 Other | | 0.1092 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 238 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176385 -2316.456 -2316.456 4322.4777 -2421.158 2901.7421 12486.849 -2316.456 0 1176400 -2316.5 -2316.5 -1050.5421 387.61269 -3921.8475 382.60863 -2316.5 0 1176500 -2316.51 -2316.51 -46.549884 -51.14305 -297.02239 208.51579 -2316.51 0 1176600 -2316.5101 -2316.5101 3.1494512 -18.498129 20.85202 7.0944621 -2316.5101 0 1176700 -2316.5101 -2316.5101 -0.72411458 -0.96233744 -0.13071245 -1.0792938 -2316.5101 0 1176800 -2316.5101 -2316.5101 0.33270721 1.7380253 -2.9120708 2.1721671 -2316.5101 0 1176900 -2316.5101 -2316.5101 0.79453599 1.2870803 0.44544853 0.65107913 -2316.5101 0 1177000 -2316.5101 -2316.5101 0.15735862 0.54655553 -0.26281768 0.18833799 -2316.5101 0 1177100 -2316.5101 -2316.5101 0.1340606 0.049664925 0.25815821 0.094358659 -2316.5101 0 1177200 -2316.5101 -2316.5101 -0.00061230953 0.00022101445 0.00068551501 -0.0027434581 -2316.5101 0 1177300 -2316.5101 -2316.5101 -2.2122895e-06 3.610322e-06 -7.8426879e-06 -2.4045026e-06 -2316.5101 0 1177400 -2316.5101 -2316.5101 -1.8767282e-06 -9.8160691e-07 -2.9474944e-06 -1.7010833e-06 -2316.5101 0 1177462 -2316.5101 -2316.5101 -3.0150706e-07 -2.2317509e-07 2.6756895e-08 -7.0810298e-07 -2316.5101 0 Loop time of 1.62348 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.45600381 -2316.5100645 -2316.5100645 Force two-norm initial, final = 14.6587 8.2074e-10 Force max component initial, final = 13.4898 7.64949e-10 Final line search alpha, max atom move = 1 7.64949e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2062 | 1.2062 | 1.2062 | 0.0 | 74.30 Neigh | 0.21928 | 0.21928 | 0.21928 | 0.0 | 13.51 Comm | 0.063145 | 0.063145 | 0.063145 | 0.0 | 3.89 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.05 Other | | 0.1337 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59740 ave 59740 max 59740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59740 Ave neighs/atom = 515 Neighbor list builds = 241 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177462 -2315.746 -2315.746 3647.052 -1838.4628 2323.3322 10456.287 -2315.746 0 1177500 -2315.7812 -2315.7812 33.058588 -652.42359 22.523343 729.07601 -2315.7812 0 1177600 -2315.7835 -2315.7835 35.715468 -17.119483 96.886323 27.379563 -2315.7835 0 1177700 -2315.7836 -2315.7836 5.3196124 11.75296 -3.1629478 7.368825 -2315.7836 0 1177800 -2315.7836 -2315.7836 -0.69337052 6.672448 -15.520808 6.768248 -2315.7836 0 1177900 -2315.7836 -2315.7836 -7.7785074 -4.0059663 -12.441359 -6.8881968 -2315.7836 0 1178000 -2315.7836 -2315.7836 0.01690145 0.081321805 0.046168627 -0.076786082 -2315.7836 0 1178100 -2315.7836 -2315.7836 0.0040185084 0.017915377 0.0038509774 -0.0097108289 -2315.7836 0 1178200 -2315.7836 -2315.7836 0.00017261482 -0.001546314 -0.0010355034 0.0030996618 -2315.7836 0 1178241 -2315.7836 -2315.7836 2.5553714e-08 3.7395781e-08 7.5748434e-06 -7.535578e-06 -2315.7836 0 Loop time of 1.18733 on 1 procs for 779 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.74598227 -2315.78356566 -2315.78356566 Force two-norm initial, final = 12.2059 3.47085e-08 Force max component initial, final = 11.2993 8.42239e-09 Final line search alpha, max atom move = 1 8.42239e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87453 | 0.87453 | 0.87453 | 0.0 | 73.65 Neigh | 0.16851 | 0.16851 | 0.16851 | 0.0 | 14.19 Comm | 0.046325 | 0.046325 | 0.046325 | 0.0 | 3.90 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.06 Other | | 0.09708 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 185 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178241 -2315.2139 -2315.2139 2770.2377 -1349.0331 1717.9773 7941.769 -2315.2139 0 1178300 -2315.235 -2315.235 -611.25258 -671.00223 -2381.5311 1218.7756 -2315.235 0 1178400 -2315.2356 -2315.2356 -52.799606 -142.35833 7.047123 -23.087609 -2315.2356 0 1178500 -2315.2356 -2315.2356 0.24332075 -8.3745078 10.202397 -1.0979272 -2315.2356 0 1178600 -2315.2356 -2315.2356 -0.75834623 -2.6156397 3.8499685 -3.5093675 -2315.2356 0 1178700 -2315.2356 -2315.2356 0.067404887 0.29336119 -0.064083846 -0.027062682 -2315.2356 0 1178800 -2315.2356 -2315.2356 0.077066907 0.18066498 -0.026866421 0.077402159 -2315.2356 0 1178900 -2315.2356 -2315.2356 0.030939665 0.043455201 -0.0012496799 0.050613475 -2315.2356 0 1179000 -2315.2356 -2315.2356 0.028286681 0.038268059 0.0076740449 0.038917939 -2315.2356 0 1179100 -2315.2356 -2315.2356 6.2635084e-06 3.1185833e-05 2.0525622e-05 -3.2920929e-05 -2315.2356 0 1179131 -2315.2356 -2315.2356 -0.00013431607 -8.6282053e-05 -0.00010188944 -0.00021477672 -2315.2356 0 Loop time of 1.32048 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 = -2315.21390192 -2315.23558775 -2315.23558775 Force two-norm initial, final = 9.24568 2.74097e-07 Force max component initial, final = 8.58408 2.32144e-07 Final line search alpha, max atom move = 1 2.32144e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99714 | 0.99714 | 0.99714 | 0.0 | 75.51 Neigh | 0.16131 | 0.16131 | 0.16131 | 0.0 | 12.22 Comm | 0.050702 | 0.050702 | 0.050702 | 0.0 | 3.84 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.06 Other | | 0.1104 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 178 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179131 -2314.8697 -2314.8697 1708.7171 -1000.0761 1045.0439 5081.1834 -2314.8697 0 1179200 -2314.8785 -2314.8785 -69.308798 -91.645411 -135.5377 19.256717 -2314.8785 0 1179300 -2314.8788 -2314.8788 -10.253045 -21.029836 1.8312451 -11.560546 -2314.8788 0 1179400 -2314.8788 -2314.8788 1.8205689 1.8422723 1.8098688 1.8095655 -2314.8788 0 1179500 -2314.8788 -2314.8788 -1.9939089 -1.4213598 -5.1750275 0.6146606 -2314.8788 0 1179600 -2314.8788 -2314.8788 -0.088415453 0.097765069 0.18573898 -0.54875041 -2314.8788 0 1179700 -2314.8788 -2314.8788 0.070496438 0.59319388 -0.34535553 -0.036349042 -2314.8788 0 1179800 -2314.8788 -2314.8788 0.032393174 0.0050886031 -0.10446257 0.19655349 -2314.8788 0 1179900 -2314.8788 -2314.8788 -0.050106951 -0.1082655 -0.028461081 -0.013594273 -2314.8788 0 1179973 -2314.8788 -2314.8788 0.0013190247 0.0040099004 -0.001460964 0.0014081375 -2314.8788 0 Loop time of 1.25633 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.86969378 -2314.87880285 -2314.87880285 Force two-norm initial, final = 5.93337 5.07887e-06 Force max component initial, final = 5.49317 4.33565e-06 Final line search alpha, max atom move = 1 4.33565e-06 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98849 | 0.98849 | 0.98849 | 0.0 | 78.68 Neigh | 0.11552 | 0.11552 | 0.11552 | 0.0 | 9.19 Comm | 0.045943 | 0.045943 | 0.045943 | 0.0 | 3.66 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.06 Other | | 0.1055 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 127 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179973 -2314.7171 -2314.7171 805.39969 -366.5818 473.55612 2309.2248 -2314.7171 0 1180000 -2314.7189 -2314.7189 -111.26087 123.40212 -439.05605 -18.128677 -2314.7189 0 1180100 -2314.719 -2314.719 -15.64499 -12.38607 -22.088374 -12.460525 -2314.719 0 1180200 -2314.719 -2314.719 -0.34238108 -2.1827133 -0.25240545 1.4079755 -2314.719 0 1180300 -2314.719 -2314.719 -0.16117255 -0.13688312 -0.19756332 -0.14907122 -2314.719 0 1180400 -2314.719 -2314.719 0.55849921 0.52718843 0.84696148 0.30134771 -2314.719 0 1180500 -2314.719 -2314.719 -2.9424931e-05 8.85244e-05 -1.7929391e-05 -0.0001588698 -2314.719 0 1180600 -2314.719 -2314.719 2.5152668e-07 4.3674847e-06 -1.8845446e-05 1.5232541e-05 -2314.719 0 1180700 -2314.719 -2314.719 1.682521e-07 2.8008735e-07 9.6332059e-08 1.2833688e-07 -2314.719 0 1180731 -2314.719 -2314.719 9.7411843e-08 1.7375924e-07 3.6859133e-08 8.1617158e-08 -2314.719 0 Loop time of 1.09189 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.71712422 -2314.71901199 -2314.71901199 Force two-norm initial, final = 2.67869 2.21293e-10 Force max component initial, final = 2.49675 1.87882e-10 Final line search alpha, max atom move = 1 1.87882e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84876 | 0.84876 | 0.84876 | 0.0 | 77.73 Neigh | 0.10571 | 0.10571 | 0.10571 | 0.0 | 9.68 Comm | 0.041629 | 0.041629 | 0.041629 | 0.0 | 3.81 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.06 Other | | 0.09496 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180731 -2314.7561 -2314.7561 -171.97386 85.425571 -99.584488 -501.76267 -2314.7561 0 1180800 -2314.7562 -2314.7562 -6.4520902 -10.978086 -4.9232437 -3.4549406 -2314.7562 0 1180900 -2314.7562 -2314.7562 -0.67495634 -1.6677121 -1.1507558 0.7935989 -2314.7562 0 1181000 -2314.7562 -2314.7562 -0.070367336 1.4998476 -0.36460537 -1.3463443 -2314.7562 0 1181100 -2314.7562 -2314.7562 -0.073733968 0.037048073 -0.12855021 -0.12969976 -2314.7562 0 1181166 -2314.7562 -2314.7562 -0.00030366802 0.00022910513 0.0019134957 -0.0030536049 -2314.7562 0 Loop time of 0.624057 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.75614057 -2314.7562291 -2314.7562291 Force two-norm initial, final = 0.581559 6.78431e-06 Force max component initial, final = 0.542541 3.30177e-06 Final line search alpha, max atom move = 1 3.30177e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48906 | 0.48906 | 0.48906 | 0.0 | 78.37 Neigh | 0.056603 | 0.056603 | 0.056603 | 0.0 | 9.07 Comm | 0.023543 | 0.023543 | 0.023543 | 0.0 | 3.77 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.06 Other | | 0.05442 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 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 : 1181166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181166 -2314.9875 -2314.9875 -1142.1098 536.56085 -674.22311 -3288.6672 -2314.9875 0 1181200 -2314.991 -2314.991 -280.0977 -458.25219 -419.82182 37.780912 -2314.991 0 1181300 -2314.9913 -2314.9913 -23.462305 -27.436056 -49.532174 6.581316 -2314.9913 0 1181400 -2314.9913 -2314.9913 -1.0452324 0.73961769 -0.22129643 -3.6540184 -2314.9913 0 1181500 -2314.9913 -2314.9913 0.32353469 0.96105442 -1.2082581 1.2178078 -2314.9913 0 1181600 -2314.9913 -2314.9913 -0.075155643 0.18161975 -0.24614907 -0.16093761 -2314.9913 0 1181602 -2314.9913 -2314.9913 -0.19862625 -0.48060055 0.065221054 -0.18049925 -2314.9913 0 Loop time of 0.703263 on 1 procs for 436 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.98749542 -2314.99133562 -2314.99133562 Force two-norm initial, final = 3.81122 0.000588138 Force max component initial, final = 3.55589 0.000519603 Final line search alpha, max atom move = 1 0.000519603 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48018 | 0.48018 | 0.48018 | 0.0 | 68.28 Neigh | 0.13895 | 0.13895 | 0.13895 | 0.0 | 19.76 Comm | 0.029073 | 0.029073 | 0.029073 | 0.0 | 4.13 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.05 Other | | 0.05459 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181602 -2315.4099 -2315.4099 -1897.6102 1102.9726 -1091.7676 -5704.0355 -2315.4099 0 1181700 -2315.4221 -2315.4221 -114.28445 -303.75794 -51.069834 11.974412 -2315.4221 0 1181800 -2315.4223 -2315.4223 -19.412824 -18.044125 -41.282959 1.0886129 -2315.4223 0 1181900 -2315.4223 -2315.4223 5.8028418 -7.67558 16.48083 8.6032753 -2315.4223 0 1182000 -2315.4223 -2315.4223 -0.19587031 -0.3025389 -0.196911 -0.088161041 -2315.4223 0 1182100 -2315.4223 -2315.4223 -0.0018705183 -0.041799431 0.023313768 0.012874109 -2315.4223 0 1182195 -2315.4223 -2315.4223 4.2144776e-05 4.9826073e-05 7.2503022e-05 4.1052345e-06 -2315.4223 0 Loop time of 0.924971 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.40986236 -2315.42225448 -2315.42225448 Force two-norm initial, final = 6.64332 1.72869e-07 Force max component initial, final = 6.16702 7.83782e-08 Final line search alpha, max atom move = 1 7.83782e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6529 | 0.6529 | 0.6529 | 0.0 | 70.59 Neigh | 0.15988 | 0.15988 | 0.15988 | 0.0 | 17.28 Comm | 0.037596 | 0.037596 | 0.037596 | 0.0 | 4.06 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.06 Other | | 0.07398 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 178 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182195 -2316.0153 -2316.0153 -2826.0443 1439.1572 -1740.0905 -8177.1997 -2316.0153 0 1182200 -2316.0325 -2316.0325 22.988967 2560.9192 -651.02653 -1840.9257 -2316.0325 0 1182300 -2316.0407 -2316.0407 30.651747 -145.68779 212.45031 25.192717 -2316.0407 0 1182400 -2316.0408 -2316.0408 -10.536529 -18.745506 3.2930729 -16.157155 -2316.0408 0 1182500 -2316.0408 -2316.0408 -4.0530767 -3.7307606 5.7707291 -14.199199 -2316.0408 0 1182600 -2316.0408 -2316.0408 2.6888171 3.4163057 2.0623 2.5878457 -2316.0408 0 1182700 -2316.0408 -2316.0408 0.14715659 -0.35621741 0.96555841 -0.16787122 -2316.0408 0 1182705 -2316.0408 -2316.0408 0.075559206 -0.15334069 0.25450399 0.12551432 -2316.0408 0 Loop time of 0.877888 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.01532105 -2316.04083933 -2316.04083933 Force two-norm initial, final = 9.52489 0.000414281 Force max component initial, final = 8.83971 0.000275074 Final line search alpha, max atom move = 1 0.000275074 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56211 | 0.56211 | 0.56211 | 0.0 | 64.03 Neigh | 0.21351 | 0.21351 | 0.21351 | 0.0 | 24.32 Comm | 0.037669 | 0.037669 | 0.037669 | 0.0 | 4.29 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.05 Other | | 0.064 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 238 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182705 -2316.7882 -2316.7882 -3558.7124 1874.7713 -2297.7583 -10253.15 -2316.7882 0 1182800 -2316.8287 -2316.8287 54.624291 -84.144058 389.83342 -141.81649 -2316.8287 0 1182900 -2316.8291 -2316.8291 -7.4709437 -4.7143736 -8.5841152 -9.1143424 -2316.8291 0 1183000 -2316.8291 -2316.8291 8.5205234 26.884701 26.663955 -27.987085 -2316.8291 0 1183100 -2316.8291 -2316.8291 -0.085118189 -0.53708784 0.1931903 0.088542979 -2316.8291 0 1183200 -2316.8291 -2316.8291 1.4907075 4.7434774 0.21084561 -0.48220041 -2316.8291 0 1183300 -2316.8291 -2316.8291 -0.37291308 -0.59606459 0.33998353 -0.86265818 -2316.8291 0 1183400 -2316.8291 -2316.8291 -0.042045373 -0.10509169 0.35472888 -0.37577331 -2316.8291 0 1183500 -2316.8291 -2316.8291 -0.099769744 -0.16482289 -0.027853236 -0.10663311 -2316.8291 0 1183547 -2316.8291 -2316.8291 -0.10532507 -0.018434476 -0.14334173 -0.15419899 -2316.8291 0 Loop time of 1.29003 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 = -2316.78824001 -2316.82909573 -2316.82909573 Force two-norm initial, final = 11.9818 0.000230893 Force max component initial, final = 11.0816 0.000166663 Final line search alpha, max atom move = 1 0.000166663 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92529 | 0.92529 | 0.92529 | 0.0 | 71.73 Neigh | 0.20745 | 0.20745 | 0.20745 | 0.0 | 16.08 Comm | 0.051716 | 0.051716 | 0.051716 | 0.0 | 4.01 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.06 Other | | 0.1047 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 230 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183547 -2317.6974 -2317.6974 -4078.9701 2226.5196 -2801.5583 -11661.872 -2317.6974 0 1183600 -2317.7506 -2317.7506 -124.96818 -139.17151 -277.11157 41.378534 -2317.7506 0 1183700 -2317.7526 -2317.7526 -14.683696 -25.129772 3.7780546 -22.69937 -2317.7526 0 1183800 -2317.7526 -2317.7526 -20.925607 36.503997 -85.219193 -14.061627 -2317.7526 0 1183900 -2317.7526 -2317.7526 9.2370528 15.890634 2.2783294 9.5421947 -2317.7526 0 1184000 -2317.7526 -2317.7526 1.2593975 2.1466908 0.070350616 1.561151 -2317.7526 0 1184100 -2317.7526 -2317.7526 -1.0252712 0.11715399 -1.3064332 -1.8865342 -2317.7526 0 1184177 -2317.7526 -2317.7526 0.05043853 0.073532728 0.19794201 -0.12015914 -2317.7526 0 Loop time of 1.0058 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.69739928 -2317.75264912 -2317.75264912 Force two-norm initial, final = 13.7039 0.00027562 Force max component initial, final = 12.6009 0.00021383 Final line search alpha, max atom move = 1 0.00021383 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69391 | 0.69391 | 0.69391 | 0.0 | 68.99 Neigh | 0.19072 | 0.19072 | 0.19072 | 0.0 | 18.96 Comm | 0.041618 | 0.041618 | 0.041618 | 0.0 | 4.14 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.05 Other | | 0.07888 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 212 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184177 -2318.6834 -2318.6834 -4323.7781 2706.8803 -3229.9203 -12448.294 -2318.6834 0 1184200 -2318.7387 -2318.7387 -688.05713 -488.87577 -450.12459 -1125.171 -2318.7387 0 1184300 -2318.7461 -2318.7461 65.444497 -18.71542 -50.368809 265.41772 -2318.7461 0 1184400 -2318.7465 -2318.7465 -1.7425535 5.9246591 2.2484878 -13.400808 -2318.7465 0 1184500 -2318.7465 -2318.7465 -2.3371955 -5.6941764 -6.2061996 4.8887895 -2318.7465 0 1184600 -2318.7465 -2318.7465 -0.65592051 -0.47622411 -0.56046761 -0.93106983 -2318.7465 0 1184700 -2318.7465 -2318.7465 0.129232 0.050685919 0.047895527 0.28911455 -2318.7465 0 1184790 -2318.7465 -2318.7465 0.11950681 -0.028993079 0.13322481 0.25428872 -2318.7465 0 Loop time of 0.985786 on 1 procs for 613 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.68344464 -2318.74651025 -2318.74651025 Force two-norm initial, final = 14.7497 0.000336321 Force max component initial, final = 13.4467 0.000274699 Final line search alpha, max atom move = 1 0.000274699 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67644 | 0.67644 | 0.67644 | 0.0 | 68.62 Neigh | 0.19015 | 0.19015 | 0.19015 | 0.0 | 19.29 Comm | 0.041175 | 0.041175 | 0.041175 | 0.0 | 4.18 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.05 Other | | 0.07735 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 211 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184790 -2319.6392 -2319.6392 -4010.2137 3178.2532 -3571.6317 -11637.263 -2319.6392 0 1184800 -2319.6858 -2319.6858 777.09399 1043.8215 -1889.8115 3177.272 -2319.6858 0 1184900 -2319.6964 -2319.6964 -54.01358 -95.993673 -10.178472 -55.868596 -2319.6964 0 1185000 -2319.6966 -2319.6966 4.5919944 -2.8033835 1.8814739 14.697893 -2319.6966 0 1185100 -2319.6966 -2319.6966 0.46336651 -0.41761234 -0.046574474 1.8542864 -2319.6966 0 1185200 -2319.6966 -2319.6966 -1.6225679 -1.6559259 -0.81836529 -2.3934126 -2319.6966 0 1185300 -2319.6966 -2319.6966 0.24428463 0.24120019 0.39366924 0.097984457 -2319.6966 0 1185400 -2319.6966 -2319.6966 -0.039749591 0.016191943 -0.038831996 -0.096608721 -2319.6966 0 1185500 -2319.6966 -2319.6966 0.04664718 -0.0014292865 0.020722795 0.12064803 -2319.6966 0 1185600 -2319.6966 -2319.6966 -0.00073426403 -0.00070151642 -0.00023168893 -0.0012695867 -2319.6966 0 1185700 -2319.6966 -2319.6966 -1.3362538e-06 -8.2627769e-08 -8.502459e-06 4.5763254e-06 -2319.6966 0 1185757 -2319.6966 -2319.6966 3.8959495e-07 5.5723175e-07 2.596798e-07 3.5187329e-07 -2319.6966 0 Loop time of 1.41441 on 1 procs for 967 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.63923837 -2319.69661096 -2319.69661096 Force two-norm initial, final = 14.1148 7.69303e-10 Force max component initial, final = 12.5668 6.01465e-10 Final line search alpha, max atom move = 1 6.01465e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0647 | 1.0647 | 1.0647 | 0.0 | 75.27 Neigh | 0.172 | 0.172 | 0.172 | 0.0 | 12.16 Comm | 0.05552 | 0.05552 | 0.05552 | 0.0 | 3.93 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.06 Other | | 0.1212 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 190 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185757 -2320.3999 -2320.3999 -3196.0399 3437.3376 -3786.6625 -9238.7947 -2320.3999 0 1185800 -2320.4338 -2320.4338 -622.13915 -1502.1023 -390.75217 26.437045 -2320.4338 0 1185900 -2320.4355 -2320.4355 1.8792143 -7.822037 64.201352 -50.741672 -2320.4355 0 1186000 -2320.4355 -2320.4355 4.6504302 -4.6858518 13.462706 5.1744359 -2320.4355 0 1186100 -2320.4355 -2320.4355 -0.091366441 0.80907396 0.87243503 -1.9556083 -2320.4355 0 1186200 -2320.4355 -2320.4355 1.8680174 -0.3598522 2.3642355 3.599669 -2320.4355 0 1186300 -2320.4355 -2320.4355 0.59937478 0.41692961 0.073138667 1.3080561 -2320.4355 0 1186400 -2320.4355 -2320.4355 0.57228106 -0.066777773 0.45809942 1.3255215 -2320.4355 0 1186500 -2320.4355 -2320.4355 0.0036046577 0.24694289 -0.7938418 0.55771289 -2320.4355 0 1186600 -2320.4355 -2320.4355 -0.069046489 -0.10958027 -0.039740696 -0.057818496 -2320.4355 0 1186700 -2320.4355 -2320.4355 -3.9654155e-05 -7.855466e-05 0.00033835224 -0.00037876005 -2320.4355 0 1186800 -2320.4355 -2320.4355 -8.8194665e-05 -0.0001070228 -6.9043558e-05 -8.851764e-05 -2320.4355 0 1186900 -2320.4355 -2320.4355 -1.280945e-08 -1.8174024e-07 1.179121e-07 2.5399793e-08 -2320.4355 0 1186971 -2320.4355 -2320.4355 7.288765e-07 1.0856931e-06 3.6628876e-07 7.3464766e-07 -2320.4355 0 Loop time of 1.73218 on 1 procs for 1214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.39994741 -2320.43554379 -2320.43554379 Force two-norm initial, final = 11.794 1.4759e-09 Force max component initial, final = 9.97396 1.1716e-09 Final line search alpha, max atom move = 1 1.1716e-09 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3477 | 1.3477 | 1.3477 | 0.0 | 77.80 Neigh | 0.16465 | 0.16465 | 0.16465 | 0.0 | 9.51 Comm | 0.066445 | 0.066445 | 0.066445 | 0.0 | 3.84 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.06 Other | | 0.1522 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 184 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186971 -2320.751 -2320.751 -1381.489 3698.2468 -3639.5921 -4203.1218 -2320.751 0 1187000 -2320.7583 -2320.7583 -613.22218 -177.20786 -1338.9273 -323.5314 -2320.7583 0 1187100 -2320.7588 -2320.7588 57.848295 -6.2105265 118.2141 61.541313 -2320.7588 0 1187200 -2320.7589 -2320.7589 -2.911983 -2.1596478 -4.789315 -1.7869862 -2320.7589 0 1187300 -2320.7589 -2320.7589 -1.7109176 2.787895 -3.8923193 -4.0283285 -2320.7589 0 1187400 -2320.7589 -2320.7589 -4.4928952 -7.092285 -5.1260703 -1.2603303 -2320.7589 0 1187500 -2320.7589 -2320.7589 -0.28857135 -0.12002063 -0.50107931 -0.24461412 -2320.7589 0 1187527 -2320.7589 -2320.7589 0.0056677447 -0.029926442 0.032563416 0.014366259 -2320.7589 0 Loop time of 0.834965 on 1 procs for 556 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.75100188 -2320.7588542 -2320.7588542 Force two-norm initial, final = 7.33931 7.54638e-05 Force max component initial, final = 4.53663 3.51497e-05 Final line search alpha, max atom move = 1 3.51497e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6097 | 0.6097 | 0.6097 | 0.0 | 73.02 Neigh | 0.12115 | 0.12115 | 0.12115 | 0.0 | 14.51 Comm | 0.033507 | 0.033507 | 0.033507 | 0.0 | 4.01 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.05 Other | | 0.07005 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 136 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187527 -2320.4974 -2320.4974 1240.1019 3666.1218 -3131.3824 3185.5662 -2320.4974 0 1187600 -2320.5018 -2320.5018 -23.319035 -19.384869 -23.896932 -26.675303 -2320.5018 0 1187700 -2320.5018 -2320.5018 17.046048 22.38212 19.822548 8.9334748 -2320.5018 0 1187800 -2320.5018 -2320.5018 -19.393343 -16.734603 -9.6798844 -31.765543 -2320.5018 0 1187900 -2320.5018 -2320.5018 1.5108788 1.4236925 2.0253953 1.0835486 -2320.5018 0 1187934 -2320.5018 -2320.5018 -0.42935128 -0.80690878 -0.077581328 -0.40356372 -2320.5018 0 Loop time of 0.67513 on 1 procs for 407 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.49743765 -2320.50179785 -2320.50179785 Force two-norm initial, final = 6.32467 0.00116052 Force max component initial, final = 3.95667 0.000870808 Final line search alpha, max atom move = 1 0.000870808 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47626 | 0.47626 | 0.47626 | 0.0 | 70.54 Neigh | 0.1214 | 0.1214 | 0.1214 | 0.0 | 17.98 Comm | 0.026541 | 0.026541 | 0.026541 | 0.0 | 3.93 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.05 Other | | 0.0505 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187934 -2319.5843 -2319.5843 4203.4324 3249.5776 -2319.986 11680.706 -2319.5843 0 1188000 -2319.633 -2319.633 -96.452618 -103.27296 -90.787188 -95.297707 -2319.633 0 1188100 -2319.634 -2319.634 -29.818019 28.546965 -69.656652 -48.344369 -2319.634 0 1188200 -2319.634 -2319.634 9.3806142 11.107627 41.156245 -24.12203 -2319.634 0 1188300 -2319.634 -2319.634 -1.2190899 -0.92747102 -2.6564506 -0.073348144 -2319.634 0 1188400 -2319.634 -2319.634 -0.0056800696 -0.17658229 0.15585097 0.0036911122 -2319.634 0 1188451 -2319.634 -2319.634 0.058752548 0.08386334 0.020810536 0.071583768 -2319.634 0 Loop time of 0.885204 on 1 procs for 517 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.58431088 -2319.63402841 -2319.63402841 Force two-norm initial, final = 13.8684 0.00014996 Force max component initial, final = 12.6074 9.05359e-05 Final line search alpha, max atom move = 1 9.05359e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56226 | 0.56226 | 0.56226 | 0.0 | 63.52 Neigh | 0.21921 | 0.21921 | 0.21921 | 0.0 | 24.76 Comm | 0.038389 | 0.038389 | 0.038389 | 0.0 | 4.34 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.05 Other | | 0.06481 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 245 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188451 -2318.1585 -2318.1585 6815.1361 2554.0404 -1391.7532 19283.121 -2318.1585 0 1188500 -2318.2815 -2318.2815 -798.73923 -126.06707 -941.64364 -1328.507 -2318.2815 0 1188600 -2318.2853 -2318.2853 -122.39096 -164.04365 50.560514 -253.68974 -2318.2853 0 1188700 -2318.2854 -2318.2854 -12.527331 5.8064278 -43.665113 0.27669232 -2318.2854 0 1188800 -2318.2854 -2318.2854 -1.6379033 1.0029183 0.70580548 -6.6224336 -2318.2854 0 1188900 -2318.2854 -2318.2854 -0.40817849 0.6496778 -2.2309118 0.35669855 -2318.2854 0 1189000 -2318.2854 -2318.2854 -0.27926079 -0.30993467 0.078433867 -0.60628158 -2318.2854 0 1189042 -2318.2854 -2318.2854 -0.094289487 0.16111916 -0.1070336 -0.33695402 -2318.2854 0 Loop time of 0.9542 on 1 procs for 591 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.15853372 -2318.28536643 -2318.28536643 Force two-norm initial, final = 21.9719 0.000507535 Force max component initial, final = 20.8181 0.000363744 Final line search alpha, max atom move = 1 0.000363744 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6466 | 0.6466 | 0.6466 | 0.0 | 67.76 Neigh | 0.19248 | 0.19248 | 0.19248 | 0.0 | 20.17 Comm | 0.039943 | 0.039943 | 0.039943 | 0.0 | 4.19 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.05 Other | | 0.07458 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 214 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189042 -2316.4766 -2316.4766 8331.2471 1432.8301 -740.35082 24301.262 -2316.4766 0 1189100 -2316.6608 -2316.6608 -9.379714 -397.33194 -345.75355 714.94635 -2316.6608 0 1189200 -2316.6674 -2316.6674 -550.81144 -746.79135 -483.71493 -421.92806 -2316.6674 0 1189300 -2316.6675 -2316.6675 10.436909 2.521202 22.065393 6.7241321 -2316.6675 0 1189400 -2316.6675 -2316.6675 -10.420715 -15.078753 4.4168035 -20.600196 -2316.6675 0 1189500 -2316.6675 -2316.6675 -3.2063253 1.2234958 -3.0017611 -7.8407106 -2316.6675 0 1189600 -2316.6675 -2316.6675 -0.043658279 -0.043056175 -0.026223897 -0.061694764 -2316.6675 0 1189700 -2316.6675 -2316.6675 -0.00016063675 0.00077883357 -0.0010055196 -0.00025522425 -2316.6675 0 1189800 -2316.6675 -2316.6675 -1.499965e-06 -0.00018313107 5.7146263e-05 0.00012148491 -2316.6675 0 1189900 -2316.6675 -2316.6675 -2.5819439e-08 -5.6580017e-08 -8.3944525e-08 6.3066224e-08 -2316.6675 0 1189913 -2316.6675 -2316.6675 3.0313721e-08 -8.9139325e-09 4.7194431e-08 5.2660664e-08 -2316.6675 0 Loop time of 1.40653 on 1 procs for 871 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.47660345 -2316.66753969 -2316.66753969 Force two-norm initial, final = 27.4383 8.56164e-11 Force max component initial, final = 26.2462 5.68702e-11 Final line search alpha, max atom move = 1 5.68702e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96069 | 0.96069 | 0.96069 | 0.0 | 68.30 Neigh | 0.27756 | 0.27756 | 0.27756 | 0.0 | 19.73 Comm | 0.058288 | 0.058288 | 0.058288 | 0.0 | 4.14 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.05 Other | | 0.1091 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 309 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189913 -2314.7602 -2314.7602 8833.9512 426.35652 -130.22257 26205.72 -2314.7602 0 1190000 -2314.9739 -2314.9739 -213.91264 -454.54409 -64.276429 -122.91739 -2314.9739 0 1190100 -2314.9766 -2314.9766 -123.2891 -121.51325 -144.80301 -103.55104 -2314.9766 0 1190200 -2314.9767 -2314.9767 27.533412 -15.555039 24.797487 73.357788 -2314.9767 0 1190300 -2314.9767 -2314.9767 3.26261 4.8623302 1.5966115 3.3288883 -2314.9767 0 1190400 -2314.9767 -2314.9767 -0.13477333 0.16174145 1.2024261 -1.7684875 -2314.9767 0 1190414 -2314.9767 -2314.9767 -0.07151137 -0.16551509 -0.025558614 -0.023460405 -2314.9767 0 Loop time of 0.878404 on 1 procs for 501 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.76018738 -2314.97672224 -2314.97672224 Force two-norm initial, final = 29.5261 0.000255875 Force max component initial, final = 28.3174 0.000178973 Final line search alpha, max atom move = 1 0.000178973 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54498 | 0.54498 | 0.54498 | 0.0 | 62.04 Neigh | 0.22987 | 0.22987 | 0.22987 | 0.0 | 26.17 Comm | 0.039215 | 0.039215 | 0.039215 | 0.0 | 4.46 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.05 Other | | 0.06379 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 257 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190414 -2313.142 -2313.142 8616.8032 -296.94765 183.35209 25964.005 -2313.142 0 1190500 -2313.3485 -2313.3485 367.15224 676.09538 -95.279741 520.64109 -2313.3485 0 1190600 -2313.3502 -2313.3502 131.27429 45.198479 253.67738 94.947017 -2313.3502 0 1190700 -2313.3503 -2313.3503 -13.75939 -42.123918 -17.760228 18.605976 -2313.3503 0 1190800 -2313.3503 -2313.3503 5.2529819 -5.6351114 28.97269 -7.5786325 -2313.3503 0 1190900 -2313.3503 -2313.3503 -1.2618455 -0.8771706 -4.7263705 1.8180047 -2313.3503 0 1191000 -2313.3503 -2313.3503 0.79569832 0.67606219 0.50190305 1.2091297 -2313.3503 0 1191100 -2313.3503 -2313.3503 0.094012845 0.17463967 -0.19358997 0.30098884 -2313.3503 0 1191200 -2313.3503 -2313.3503 -0.00033270611 0.0031696792 -0.0031849963 -0.0009828012 -2313.3503 0 1191263 -2313.3503 -2313.3503 4.914729e-06 -4.1165212e-05 -5.1089924e-06 6.1018392e-05 -2313.3503 0 Loop time of 1.32109 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.14203806 -2313.3503227 -2313.3503227 Force two-norm initial, final = 29.2323 8.03977e-08 Force max component initial, final = 28.0716 6.59681e-08 Final line search alpha, max atom move = 1 6.59681e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92087 | 0.92087 | 0.92087 | 0.0 | 69.71 Neigh | 0.23712 | 0.23712 | 0.23712 | 0.0 | 17.95 Comm | 0.055315 | 0.055315 | 0.055315 | 0.0 | 4.19 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.05 Other | | 0.1069 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 265 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191263 -2311.6848 -2311.6848 7953.8301 -807.03791 350.40269 24318.126 -2311.6848 0 1191300 -2311.8559 -2311.8559 288.0636 -80.997201 469.52778 475.66022 -2311.8559 0 1191400 -2311.8651 -2311.8651 -35.016181 23.428581 -79.227916 -49.249208 -2311.8651 0 1191500 -2311.8653 -2311.8653 -2.0064051 -4.8723735 0.60262969 -1.7494714 -2311.8653 0 1191600 -2311.8654 -2311.8654 -3.1927126 1.8238345 -8.1322817 -3.2696907 -2311.8654 0 1191700 -2311.8654 -2311.8654 0.38997241 -0.93947151 0.97986171 1.129527 -2311.8654 0 1191800 -2311.8654 -2311.8654 -0.067532572 -0.064564358 -0.088200646 -0.049832711 -2311.8654 0 1191900 -2311.8654 -2311.8654 -0.047811581 -0.06131966 -0.090750673 0.008635589 -2311.8654 0 1191904 -2311.8654 -2311.8654 -0.028914428 0.011357637 -0.02305002 -0.075050901 -2311.8654 0 Loop time of 1.03065 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 = -2311.68484332 -2311.8653584 -2311.8653584 Force two-norm initial, final = 27.3691 0.000137415 Force max component initial, final = 26.3068 8.11857e-05 Final line search alpha, max atom move = 1 8.11857e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70489 | 0.70489 | 0.70489 | 0.0 | 68.39 Neigh | 0.20104 | 0.20104 | 0.20104 | 0.0 | 19.51 Comm | 0.043135 | 0.043135 | 0.043135 | 0.0 | 4.19 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.05 Other | | 0.08089 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 223 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191904 -2312.2651 -2312.2651 -1902.0868 -443.80277 627.38004 -5889.8377 -2312.2651 0 1192000 -2312.2779 -2312.2779 55.859874 55.58772 72.742481 39.249421 -2312.2779 0 1192100 -2312.278 -2312.278 3.168346 5.0864681 3.0375183 1.3810517 -2312.278 0 1192200 -2312.278 -2312.278 7.378602 0.60839087 4.9876451 16.53977 -2312.278 0 1192300 -2312.278 -2312.278 4.4861599 6.2816062 1.575889 5.6009845 -2312.278 0 1192400 -2312.278 -2312.278 -0.10308843 -0.090213854 -0.056517205 -0.16253423 -2312.278 0 1192500 -2312.278 -2312.278 0.04468214 0.015939393 0.080605709 0.037501319 -2312.278 0 1192600 -2312.278 -2312.278 -0.0092709782 -0.020307291 0.00018067795 -0.0076863219 -2312.278 0 1192676 -2312.278 -2312.278 -0.0088273139 -0.0022815888 -0.016381369 -0.0078189839 -2312.278 0 Loop time of 1.16437 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.26507234 -2312.27798591 -2312.27798591 Force two-norm initial, final = 6.68118 2.39248e-05 Force max component initial, final = 6.37495 1.77276e-05 Final line search alpha, max atom move = 1 1.77276e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84857 | 0.84857 | 0.84857 | 0.0 | 72.88 Neigh | 0.1706 | 0.1706 | 0.1706 | 0.0 | 14.65 Comm | 0.046977 | 0.046977 | 0.046977 | 0.0 | 4.03 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.06 Other | | 0.09741 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 190 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192676 -2310.8328 -2310.8328 7055.7921 -1051.2743 537.6371 21681.013 -2310.8328 0 1192700 -2310.9624 -2310.9624 -1383.3161 -2761.63 -740.46947 -647.84884 -2310.9624 0 1192800 -2310.9748 -2310.9748 -193.14019 66.44493 -612.60982 -33.255679 -2310.9748 0 1192900 -2310.9752 -2310.9752 0.029463282 5.0719261 1.5447907 -6.528327 -2310.9752 0 1193000 -2310.9752 -2310.9752 2.1619948 1.4358353 0.11926496 4.930884 -2310.9752 0 1193100 -2310.9752 -2310.9752 0.37302954 0.88865938 0.25897157 -0.028542345 -2310.9752 0 1193200 -2310.9752 -2310.9752 0.26551165 -0.29596675 0.2693992 0.82310249 -2310.9752 0 1193300 -2310.9752 -2310.9752 0.87130625 0.87259156 1.1734481 0.56787904 -2310.9752 0 1193400 -2310.9752 -2310.9752 0.20181901 0.25569757 0.073440264 0.27631921 -2310.9752 0 1193500 -2310.9752 -2310.9752 0.048088892 0.07713931 0.15753716 -0.090409795 -2310.9752 0 1193600 -2310.9752 -2310.9752 0.00092782291 0.0014131717 3.21139e-05 0.0013381831 -2310.9752 0 1193700 -2310.9752 -2310.9752 3.0363745e-05 -2.8460395e-06 2.0679878e-05 7.3257397e-05 -2310.9752 0 1193788 -2310.9752 -2310.9752 3.1903722e-07 2.553569e-06 -1.7996188e-06 2.031615e-07 -2310.9752 0 Loop time of 1.60879 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.8328226 -2310.97523037 -2310.97523037 Force two-norm initial, final = 24.3986 3.67632e-09 Force max component initial, final = 23.4632 2.76503e-09 Final line search alpha, max atom move = 1 2.76503e-09 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2213 | 1.2213 | 1.2213 | 0.0 | 75.91 Neigh | 0.1837 | 0.1837 | 0.1837 | 0.0 | 11.42 Comm | 0.063076 | 0.063076 | 0.063076 | 0.0 | 3.92 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.06 Other | | 0.1396 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59511 ave 59511 max 59511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59511 Ave neighs/atom = 513.026 Neighbor list builds = 203 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193788 -2309.7535 -2309.7535 5923.8398 -1306.7362 525.08827 18553.167 -2309.7535 0 1193800 -2309.8396 -2309.8396 -57.603208 -318.45898 457.68838 -312.03902 -2309.8396 0 1193900 -2309.8598 -2309.8598 -95.608991 -231.00803 -197.19679 141.37785 -2309.8598 0 1194000 -2309.8601 -2309.8601 18.803324 7.8149001 28.620967 19.974105 -2309.8601 0 1194100 -2309.8601 -2309.8601 -21.621497 -50.877836 -11.015321 -2.9713344 -2309.8601 0 1194200 -2309.8601 -2309.8601 18.813613 29.206083 9.2590884 17.975668 -2309.8601 0 1194300 -2309.8601 -2309.8601 0.00030294508 -0.098501461 0.39597482 -0.29656452 -2309.8601 0 1194400 -2309.8601 -2309.8601 -0.092212594 -0.09974796 -0.14264757 -0.034242256 -2309.8601 0 1194500 -2309.8601 -2309.8601 -0.00096230007 0.012397093 0.01160481 -0.026888803 -2309.8601 0 1194558 -2309.8601 -2309.8601 -2.3524389e-05 -0.0010700452 0.00045474498 0.00054472703 -2309.8601 0 Loop time of 1.23479 on 1 procs for 770 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.75350034 -2309.86010754 -2309.86010754 Force two-norm initial, final = 20.9147 1.59335e-06 Force max component initial, final = 20.0881 1.15914e-06 Final line search alpha, max atom move = 1 1.15914e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85061 | 0.85061 | 0.85061 | 0.0 | 68.89 Neigh | 0.23495 | 0.23495 | 0.23495 | 0.0 | 19.03 Comm | 0.051052 | 0.051052 | 0.051052 | 0.0 | 4.13 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.06 Other | | 0.09733 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59498 ave 59498 max 59498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59498 Ave neighs/atom = 512.914 Neighbor list builds = 260 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194558 -2308.859 -2308.859 4855.3617 -1288.914 391.60646 15463.393 -2308.859 0 1194600 -2308.9307 -2308.9307 59.33727 -1187.2343 -917.06127 2282.3074 -2308.9307 0 1194700 -2308.934 -2308.934 -124.54425 -238.21614 -135.39483 -0.021779894 -2308.934 0 1194800 -2308.9342 -2308.9342 2.9428635 -1.2480454 6.4342971 3.6423388 -2308.9342 0 1194900 -2308.9342 -2308.9342 -3.7626976 -2.1324125 1.502076 -10.657756 -2308.9342 0 1195000 -2308.9342 -2308.9342 5.6248186 4.9742481 8.1171366 3.783071 -2308.9342 0 1195100 -2308.9342 -2308.9342 0.70721734 2.5357463 0.15004237 -0.56413664 -2308.9342 0 1195200 -2308.9342 -2308.9342 0.015054208 -0.0015914709 -0.0082544132 0.055008509 -2308.9342 0 1195300 -2308.9342 -2308.9342 -0.00028713332 -0.00059853653 -2.4988204e-05 -0.00023787521 -2308.9342 0 1195400 -2308.9342 -2308.9342 -1.9377746e-06 -3.0645731e-06 -2.1837422e-06 -5.650085e-07 -2308.9342 0 1195488 -2308.9342 -2308.9342 4.7921236e-07 4.6119489e-07 6.5001653e-07 3.2642565e-07 -2308.9342 0 Loop time of 1.43149 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.85902992 -2308.93419391 -2308.93419391 Force two-norm initial, final = 17.4438 9.55884e-10 Force max component initial, final = 16.7499 7.04327e-10 Final line search alpha, max atom move = 1 7.04327e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0219 | 1.0219 | 1.0219 | 0.0 | 71.39 Neigh | 0.22896 | 0.22896 | 0.22896 | 0.0 | 15.99 Comm | 0.057779 | 0.057779 | 0.057779 | 0.0 | 4.04 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.06 Other | | 0.1219 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 254 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195488 -2308.1455 -2308.1455 3869.2444 -1131.0706 352.91524 12385.889 -2308.1455 0 1195500 -2308.1847 -2308.1847 -79.955785 -279.6603 289.76679 -249.97385 -2308.1847 0 1195600 -2308.1942 -2308.1942 -12.129103 67.657968 -193.71621 89.670931 -2308.1942 0 1195700 -2308.1943 -2308.1943 -7.3662065 -32.970652 -3.404787 14.276819 -2308.1943 0 1195800 -2308.1943 -2308.1943 -7.4778056 -3.0741304 -13.70723 -5.6520563 -2308.1943 0 1195900 -2308.1943 -2308.1943 0.50839259 -0.59993576 0.62055678 1.5045567 -2308.1943 0 1196000 -2308.1943 -2308.1943 -0.15426585 -0.021808805 -0.33073223 -0.11025651 -2308.1943 0 1196097 -2308.1943 -2308.1943 -0.00069276943 -0.0065771383 0.005980168 -0.001481338 -2308.1943 0 Loop time of 0.990074 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.14551775 -2308.19428518 -2308.19428518 Force two-norm initial, final = 13.98 1.05868e-05 Force max component initial, final = 13.4213 7.1293e-06 Final line search alpha, max atom move = 1 7.1293e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66901 | 0.66901 | 0.66901 | 0.0 | 67.57 Neigh | 0.20313 | 0.20313 | 0.20313 | 0.0 | 20.52 Comm | 0.04126 | 0.04126 | 0.04126 | 0.0 | 4.17 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.05 Other | | 0.07601 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 224 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196097 -2307.6058 -2307.6058 2952.4785 -871.98611 310.55152 9418.8702 -2307.6058 0 1196100 -2307.6094 -2307.6094 3263.5577 1223.917 576.84294 7989.9131 -2307.6094 0 1196200 -2307.634 -2307.634 -37.942863 -50.886428 -46.61746 -16.324701 -2307.634 0 1196300 -2307.6342 -2307.6342 0.94930039 9.3288176 3.8609016 -10.341818 -2307.6342 0 1196400 -2307.6342 -2307.6342 -1.7949927 -1.6743125 -2.5634757 -1.1471899 -2307.6342 0 1196500 -2307.6342 -2307.6342 -2.1859865 -3.2160354 -0.1782278 -3.1636962 -2307.6342 0 1196600 -2307.6342 -2307.6342 0.025803584 0.091866059 0.12241029 -0.13686559 -2307.6342 0 1196630 -2307.6342 -2307.6342 -0.071751653 -0.095487848 -0.06269104 -0.05707607 -2307.6342 0 Loop time of 0.861403 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 = -2307.60577047 -2307.63419443 -2307.63419443 Force two-norm initial, final = 10.6288 0.0001389 Force max component initial, final = 10.2093 0.000103527 Final line search alpha, max atom move = 1 0.000103527 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58692 | 0.58692 | 0.58692 | 0.0 | 68.14 Neigh | 0.17162 | 0.17162 | 0.17162 | 0.0 | 19.92 Comm | 0.035682 | 0.035682 | 0.035682 | 0.0 | 4.14 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.05 Other | | 0.06665 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 190 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196630 -2307.234 -2307.234 2004.9956 -662.51231 192.14274 6485.3562 -2307.234 0 1196700 -2307.2473 -2307.2473 -62.340169 87.950688 31.316139 -306.28733 -2307.2473 0 1196800 -2307.2476 -2307.2476 0.97387933 15.070773 -15.653874 3.5047388 -2307.2476 0 1196900 -2307.2476 -2307.2476 3.5909095 13.429667 -1.6947223 -0.96221568 -2307.2476 0 1197000 -2307.2476 -2307.2476 -0.32201905 -0.95798206 1.259803 -1.267878 -2307.2476 0 1197100 -2307.2476 -2307.2476 0.097812529 0.18022049 0.11107078 0.0021463181 -2307.2476 0 Loop time of 0.761216 on 1 procs for 470 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.23399843 -2307.2476453 -2307.2476453 Force two-norm initial, final = 7.32198 0.000299236 Force max component initial, final = 7.03123 0.000195424 Final line search alpha, max atom move = 1 0.000195424 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51742 | 0.51742 | 0.51742 | 0.0 | 67.97 Neigh | 0.15142 | 0.15142 | 0.15142 | 0.0 | 19.89 Comm | 0.031932 | 0.031932 | 0.031932 | 0.0 | 4.19 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.05 Other | | 0.05996 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 166 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197100 -2307.0249 -2307.0249 1147.8192 -302.26513 91.247217 3654.4754 -2307.0249 0 1197200 -2307.0293 -2307.0293 -111.82054 -6.111808 -118.80042 -210.54938 -2307.0293 0 1197300 -2307.0293 -2307.0293 1.1819409 1.017865 1.4161351 1.1118225 -2307.0293 0 1197400 -2307.0293 -2307.0293 -1.0588043 -0.27545055 -2.8722925 -0.028669742 -2307.0293 0 1197500 -2307.0293 -2307.0293 0.19357446 0.25074657 0.20774136 0.12223545 -2307.0293 0 1197600 -2307.0293 -2307.0293 0.014908188 0.028627381 0.049268355 -0.033171173 -2307.0293 0 1197700 -2307.0293 -2307.0293 0.018275842 0.11355359 -0.038498541 -0.020227518 -2307.0293 0 1197800 -2307.0293 -2307.0293 0.046908839 0.17279663 -0.076675679 0.044605563 -2307.0293 0 1197821 -2307.0293 -2307.0293 -0.017139461 -0.01556908 -0.022795365 -0.013053937 -2307.0293 0 Loop time of 1.06492 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.0249044 -2307.02928058 -2307.02928058 Force two-norm initial, final = 4.11675 4.37157e-05 Force max component initial, final = 3.96272 2.47202e-05 Final line search alpha, max atom move = 1 2.47202e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79803 | 0.79803 | 0.79803 | 0.0 | 74.94 Neigh | 0.13407 | 0.13407 | 0.13407 | 0.0 | 12.59 Comm | 0.041729 | 0.041729 | 0.041729 | 0.0 | 3.92 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.06 Other | | 0.09036 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59426 ave 59426 max 59426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59426 Ave neighs/atom = 512.293 Neighbor list builds = 146 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197821 -2306.9777 -2306.9777 283.76428 -57.71777 45.626602 863.38401 -2306.9777 0 1197900 -2306.9779 -2306.9779 2.5553964 -33.301928 19.434519 21.533598 -2306.9779 0 1198000 -2306.9779 -2306.9779 -2.1887837 -2.4132452 -1.1519214 -3.0011846 -2306.9779 0 1198100 -2306.9779 -2306.9779 0.40686107 1.1979395 -0.59143761 0.61408136 -2306.9779 0 1198132 -2306.9779 -2306.9779 0.027792582 -0.04177512 0.20135047 -0.076197605 -2306.9779 0 Loop time of 0.502368 on 1 procs for 311 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 = -2306.97769299 -2306.97794428 -2306.97794428 Force two-norm initial, final = 0.973008 0.000323728 Force max component initial, final = 0.936296 0.000218359 Final line search alpha, max atom move = 1 0.000218359 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34742 | 0.34742 | 0.34742 | 0.0 | 69.16 Neigh | 0.094669 | 0.094669 | 0.094669 | 0.0 | 18.84 Comm | 0.020697 | 0.020697 | 0.020697 | 0.0 | 4.12 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.05 Other | | 0.03925 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198132 -2307.0907 -2307.0907 -518.86961 209.33423 22.386504 -1788.3296 -2307.0907 0 1198200 -2307.0917 -2307.0917 -14.670117 45.999941 -50.819695 -39.190598 -2307.0917 0 1198300 -2307.0918 -2307.0918 0.071776275 7.6159804 -4.2317385 -3.168913 -2307.0918 0 1198400 -2307.0918 -2307.0918 0.76372423 0.81235433 0.54710005 0.9317183 -2307.0918 0 1198500 -2307.0918 -2307.0918 -0.65990202 -1.7378762 -1.0589576 0.81712771 -2307.0918 0 1198600 -2307.0918 -2307.0918 -0.57938806 -1.1756117 0.12510113 -0.68765359 -2307.0918 0 1198700 -2307.0918 -2307.0918 -0.098849809 -0.035261931 -0.19065194 -0.070635557 -2307.0918 0 1198800 -2307.0918 -2307.0918 -0.10133403 -0.010060505 -0.24281099 -0.051130592 -2307.0918 0 1198900 -2307.0918 -2307.0918 -0.0067045903 -0.0082237292 -0.024723418 0.012833376 -2307.0918 0 1199000 -2307.0918 -2307.0918 0.00082800297 -0.0012816401 -0.002244108 0.006009757 -2307.0918 0 1199099 -2307.0918 -2307.0918 0.00016441529 4.8416078e-05 0.00014661505 0.00029821473 -2307.0918 0 Loop time of 1.43451 on 1 procs for 967 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.09065521 -2307.09177099 -2307.09177099 Force two-norm initial, final = 2.02341 5.26173e-07 Force max component initial, final = 1.9394 3.23407e-07 Final line search alpha, max atom move = 1 3.23407e-07 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1284 | 1.1284 | 1.1284 | 0.0 | 78.66 Neigh | 0.1308 | 0.1308 | 0.1308 | 0.0 | 9.12 Comm | 0.052917 | 0.052917 | 0.052917 | 0.0 | 3.69 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.06 Other | | 0.1214 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59471 ave 59471 max 59471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59471 Ave neighs/atom = 512.681 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199099 -2307.3648 -2307.3648 -1320.1176 538.11599 -72.960983 -4425.5079 -2307.3648 0 1199100 -2307.3651 -2307.3651 670.22279 1037.0751 825.04538 148.54784 -2307.3651 0 1199200 -2307.3716 -2307.3716 81.692357 90.332408 87.5737 67.170964 -2307.3716 0 1199300 -2307.3716 -2307.3716 -32.290223 -59.669413 -8.4745151 -28.726742 -2307.3716 0 1199400 -2307.3716 -2307.3716 -0.26088503 -0.71535805 0.65622127 -0.72351832 -2307.3716 0 1199500 -2307.3716 -2307.3716 0.46690066 0.2632313 0.49088857 0.64658211 -2307.3716 0 1199600 -2307.3716 -2307.3716 0.19461777 0.22659181 0.19056603 0.16669547 -2307.3716 0 1199700 -2307.3716 -2307.3716 0.19634946 0.25735784 0.10108799 0.23060255 -2307.3716 0 1199800 -2307.3716 -2307.3716 0.12298921 0.10136268 0.1634821 0.10412285 -2307.3716 0 1199900 -2307.3716 -2307.3716 0.010480722 0.0044101017 0.012036883 0.014995183 -2307.3716 0 1199971 -2307.3716 -2307.3716 -0.00016839551 -0.00013585772 -0.00016296624 -0.00020636258 -2307.3716 0 Loop time of 1.25218 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.36476781 -2307.37161756 -2307.37161756 Force two-norm initial, final = 5.00543 3.21571e-07 Force max component initial, final = 4.79913 2.23785e-07 Final line search alpha, max atom move = 1 2.23785e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97577 | 0.97577 | 0.97577 | 0.0 | 77.93 Neigh | 0.11987 | 0.11987 | 0.11987 | 0.0 | 9.57 Comm | 0.047066 | 0.047066 | 0.047066 | 0.0 | 3.76 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.06 Other | | 0.1085 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 130 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199971 -2307.8039 -2307.8039 -2196.8723 637.19847 -205.27947 -7022.5358 -2307.8039 0 1200000 -2307.8199 -2307.8199 431.90624 1858.6615 149.96445 -712.90724 -2307.8199 0 1200100 -2307.8214 -2307.8214 -29.006428 50.777165 -65.645338 -72.151112 -2307.8214 0 1200200 -2307.8214 -2307.8214 -5.0914658 -5.0844306 -4.5687466 -5.6212202 -2307.8214 0 1200300 -2307.8214 -2307.8214 1.6820074 1.4321564 1.8954586 1.7184072 -2307.8214 0 1200400 -2307.8214 -2307.8214 0.35076622 0.35333199 0.23178728 0.4671794 -2307.8214 0 1200500 -2307.8214 -2307.8214 0.016090979 0.058771595 -0.010889993 0.00039133582 -2307.8214 0 1200600 -2307.8214 -2307.8214 0.0015773991 1.3566475e-05 0.0024444717 0.0022741592 -2307.8214 0 1200629 -2307.8214 -2307.8214 -0.00096527335 -0.00058145707 -0.0012384748 -0.0010758882 -2307.8214 0 Loop time of 1.02301 on 1 procs for 658 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.80390744 -2307.82142206 -2307.82142206 Force two-norm initial, final = 7.91965 1.93005e-06 Force max component initial, final = 7.61454 1.34265e-06 Final line search alpha, max atom move = 1 1.34265e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7379 | 0.7379 | 0.7379 | 0.0 | 72.13 Neigh | 0.16083 | 0.16083 | 0.16083 | 0.0 | 15.72 Comm | 0.040394 | 0.040394 | 0.040394 | 0.0 | 3.95 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.08318 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 176 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200629 -2308.4134 -2308.4134 -3031.619 765.82889 -320.25524 -9540.4307 -2308.4134 0 1200700 -2308.4459 -2308.4459 53.444871 228.03874 -27.37889 -40.32524 -2308.4459 0 1200800 -2308.4464 -2308.4464 19.977896 -0.38341848 -4.4865133 64.803619 -2308.4464 0 1200900 -2308.4464 -2308.4464 -2.8814764 -0.90429826 -2.8422584 -4.8978724 -2308.4464 0 1201000 -2308.4464 -2308.4464 -1.0512624 -6.5314559 4.2410352 -0.86336653 -2308.4464 0 1201100 -2308.4464 -2308.4464 -0.41969564 0.43222869 -0.19692399 -1.4943916 -2308.4464 0 1201200 -2308.4464 -2308.4464 -0.17711198 0.65986338 -1.2707141 0.079514783 -2308.4464 0 1201300 -2308.4464 -2308.4464 0.18238335 -0.028933118 0.30394222 0.27214095 -2308.4464 0 1201384 -2308.4464 -2308.4464 0.10000943 0.051856315 0.15522198 0.092949986 -2308.4464 0 Loop time of 1.18651 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.41341867 -2308.44642572 -2308.44642572 Force two-norm initial, final = 10.7531 0.000304686 Force max component initial, final = 10.3427 0.000168236 Final line search alpha, max atom move = 1 0.000168236 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84448 | 0.84448 | 0.84448 | 0.0 | 71.17 Neigh | 0.19985 | 0.19985 | 0.19985 | 0.0 | 16.84 Comm | 0.047368 | 0.047368 | 0.047368 | 0.0 | 3.99 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.05 Other | | 0.09406 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 219 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201384 -2309.1995 -2309.1995 -3789.6185 952.36574 -341.19545 -11980.026 -2309.1995 0 1201400 -2309.2442 -2309.2442 -1513.8581 -2131.4795 -696.20562 -1713.8891 -2309.2442 0 1201500 -2309.2525 -2309.2525 1.4916527 8.5859591 35.945909 -40.05691 -2309.2525 0 1201600 -2309.2526 -2309.2526 -26.004188 -48.337142 33.815585 -63.491007 -2309.2526 0 1201700 -2309.2526 -2309.2526 2.046654 -0.475434 10.822332 -4.2069364 -2309.2526 0 1201800 -2309.2526 -2309.2526 -0.45875434 -10.464856 -2.8753204 11.963913 -2309.2526 0 1201900 -2309.2526 -2309.2526 0.22571152 0.41888141 0.26090223 -0.0026490797 -2309.2526 0 1202000 -2309.2526 -2309.2526 -0.046456036 -0.61629442 0.1517646 0.32516171 -2309.2526 0 1202100 -2309.2526 -2309.2526 -0.182666 -0.063378849 -0.31097158 -0.17364758 -2309.2526 0 1202200 -2309.2526 -2309.2526 0.0041119494 -0.0025406618 0.035630765 -0.020754255 -2309.2526 0 1202253 -2309.2526 -2309.2526 -0.047070773 -0.056459113 -0.030192684 -0.05456052 -2309.2526 0 Loop time of 1.29266 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 = -2309.19945243 -2309.25263144 -2309.25263144 Force two-norm initial, final = 13.5026 9.24995e-05 Force max component initial, final = 12.9841 6.11691e-05 Final line search alpha, max atom move = 1 6.11691e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97201 | 0.97201 | 0.97201 | 0.0 | 75.19 Neigh | 0.16216 | 0.16216 | 0.16216 | 0.0 | 12.54 Comm | 0.049595 | 0.049595 | 0.049595 | 0.0 | 3.84 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.06 Other | | 0.108 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59487 ave 59487 max 59487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59487 Ave neighs/atom = 512.819 Neighbor list builds = 177 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202253 -2310.1682 -2310.1682 -4586.8703 1012.2634 -444.26798 -14328.606 -2310.1682 0 1202300 -2310.2405 -2310.2405 39.175299 -758.28433 540.2833 335.52692 -2310.2405 0 1202400 -2310.2461 -2310.2461 20.723861 -17.575137 66.256091 13.490628 -2310.2461 0 1202500 -2310.2461 -2310.2461 3.9054715 -10.466315 20.975663 1.2070662 -2310.2461 0 1202600 -2310.2461 -2310.2461 -7.0354134 -12.228927 -6.6703072 -2.2070058 -2310.2461 0 1202700 -2310.2461 -2310.2461 0.23865551 0.77676631 0.23385833 -0.29465811 -2310.2461 0 1202800 -2310.2461 -2310.2461 0.41378727 0.15525472 0.31967041 0.76643666 -2310.2461 0 1202900 -2310.2461 -2310.2461 0.041270929 0.028106097 0.16611582 -0.070409129 -2310.2461 0 1203000 -2310.2461 -2310.2461 -0.010371795 -0.016381133 -0.011250601 -0.00348365 -2310.2461 0 1203022 -2310.2461 -2310.2461 -0.025413419 0.012447334 -0.056895265 -0.031792326 -2310.2461 0 Loop time of 1.22284 on 1 procs for 769 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.16818184 -2310.24612078 -2310.24612078 Force two-norm initial, final = 16.1453 7.45606e-05 Force max component initial, final = 15.5245 6.16221e-05 Final line search alpha, max atom move = 1 6.16221e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85979 | 0.85979 | 0.85979 | 0.0 | 70.31 Neigh | 0.21724 | 0.21724 | 0.21724 | 0.0 | 17.76 Comm | 0.04935 | 0.04935 | 0.04935 | 0.0 | 4.04 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.05 Other | | 0.09565 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59533 Ave neighs/atom = 513.216 Neighbor list builds = 238 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203022 -2311.3234 -2311.3234 -5320.0385 980.4354 -466.95385 -16473.597 -2311.3234 0 1203100 -2311.4281 -2311.4281 -215.94851 -202.01102 -245.69617 -200.13834 -2311.4281 0 1203200 -2311.4291 -2311.4291 21.885823 34.060746 36.662764 -5.0660399 -2311.4291 0 1203300 -2311.4292 -2311.4292 -19.160919 20.041083 -30.607697 -46.916143 -2311.4292 0 1203400 -2311.4292 -2311.4292 -1.6388624 -7.625546 0.52909812 2.1798605 -2311.4292 0 1203500 -2311.4292 -2311.4292 1.3158331 3.2679855 0.98721206 -0.30769823 -2311.4292 0 1203600 -2311.4292 -2311.4292 -0.26278723 -0.34290264 -0.051864489 -0.39359456 -2311.4292 0 1203700 -2311.4292 -2311.4292 -0.13863443 -0.083773269 -0.22504877 -0.10708126 -2311.4292 0 1203800 -2311.4292 -2311.4292 2.4519979e-05 -0.00047070543 0.00040056573 0.00014369964 -2311.4292 0 1203900 -2311.4292 -2311.4292 7.1111528e-07 1.1988483e-06 1.0582765e-06 -1.2377889e-07 -2311.4292 0 1203904 -2311.4292 -2311.4292 8.3320051e-07 3.0807777e-06 4.2547711e-06 -4.8359473e-06 -2311.4292 0 Loop time of 1.38905 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.32341188 -2311.42916346 -2311.42916346 Force two-norm initial, final = 18.5572 7.86292e-09 Force max component initial, final = 17.8414 5.23754e-09 Final line search alpha, max atom move = 1 5.23754e-09 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98527 | 0.98527 | 0.98527 | 0.0 | 70.93 Neigh | 0.23528 | 0.23528 | 0.23528 | 0.0 | 16.94 Comm | 0.055998 | 0.055998 | 0.055998 | 0.0 | 4.03 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.06 Other | | 0.1115 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 256 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203904 -2312.6594 -2312.6594 -6037.2494 847.9841 -439.86826 -18519.864 -2312.6594 0 1204000 -2312.7944 -2312.7944 120.50101 197.26063 -95.841223 260.08364 -2312.7944 0 1204100 -2312.7951 -2312.7951 -27.184706 -78.290205 -37.489215 34.225301 -2312.7951 0 1204200 -2312.7951 -2312.7951 -10.397664 8.9541821 -24.56807 -15.579102 -2312.7951 0 1204300 -2312.7951 -2312.7951 -5.8576695 -6.9718503 3.1215228 -13.722681 -2312.7951 0 1204400 -2312.7951 -2312.7951 -3.9856952 -5.4211295 3.1077619 -9.6437179 -2312.7951 0 1204500 -2312.7951 -2312.7951 -0.42816227 -0.076056662 -0.40403624 -0.8043939 -2312.7951 0 1204600 -2312.7951 -2312.7951 -0.38250029 -0.23769283 0.38774132 -1.2975494 -2312.7951 0 1204700 -2312.7951 -2312.7951 -0.00035009221 3.9772729e-05 -0.0015065253 0.00041647598 -2312.7951 0 1204748 -2312.7951 -2312.7951 -0.0014151164 -0.0039903205 -0.00061164027 0.00035661161 -2312.7951 0 Loop time of 1.42269 on 1 procs for 844 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.65944267 -2312.7951373 -2312.7951373 Force two-norm initial, final = 20.8431 4.44045e-06 Force max component initial, final = 20.0485 4.31714e-06 Final line search alpha, max atom move = 1 4.31714e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97127 | 0.97127 | 0.97127 | 0.0 | 68.27 Neigh | 0.28514 | 0.28514 | 0.28514 | 0.0 | 20.04 Comm | 0.058406 | 0.058406 | 0.058406 | 0.0 | 4.11 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.05 Other | | 0.107 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 312 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204748 -2314.1549 -2314.1549 -6550.6622 594.14 -383.1708 -19862.956 -2314.1549 0 1204800 -2314.3069 -2314.3069 -253.61951 367.60192 -299.4883 -828.97215 -2314.3069 0 1204900 -2314.3144 -2314.3144 -128.82506 -65.793589 -78.34491 -242.33668 -2314.3144 0 1205000 -2314.3147 -2314.3147 -7.1923979 -12.553338 -9.4662204 0.44236422 -2314.3147 0 1205100 -2314.3147 -2314.3147 -16.061266 -15.735967 -24.99299 -7.4548426 -2314.3147 0 1205200 -2314.3147 -2314.3147 3.0877657 -2.3483154 1.9165963 9.6950163 -2314.3147 0 1205300 -2314.3147 -2314.3147 -2.0505669 -6.4602052 0.66204056 -0.35353609 -2314.3147 0 1205400 -2314.3147 -2314.3147 0.028496927 -0.14484589 0.67158595 -0.44124928 -2314.3147 0 1205500 -2314.3147 -2314.3147 0.048295475 0.04790894 0.051340844 0.04563664 -2314.3147 0 1205588 -2314.3147 -2314.3147 0.012968676 0.031879661 0.032624467 -0.0255981 -2314.3147 0 Loop time of 1.40664 on 1 procs for 840 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.15489473 -2314.3147094 -2314.3147094 Force two-norm initial, final = 22.3569 5.92914e-05 Force max component initial, final = 21.4916 3.52828e-05 Final line search alpha, max atom move = 1 3.52828e-05 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94086 | 0.94086 | 0.94086 | 0.0 | 66.89 Neigh | 0.29922 | 0.29922 | 0.29922 | 0.0 | 21.27 Comm | 0.058625 | 0.058625 | 0.058625 | 0.0 | 4.17 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.05 Other | | 0.1071 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 324 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205588 -2315.751 -2315.751 -6782.7037 216.39898 -159.32423 -20405.186 -2315.751 0 1205600 -2315.8883 -2315.8883 1052.4503 146.47218 1465.166 1545.7127 -2315.8883 0 1205700 -2315.9221 -2315.9221 690.89355 481.64157 887.72963 703.30946 -2315.9221 0 1205800 -2315.9234 -2315.9234 -58.443491 -122.54201 -8.0912025 -44.697256 -2315.9234 0 1205900 -2315.9235 -2315.9235 1.2068018 -22.939541 18.285618 8.2743277 -2315.9235 0 1206000 -2315.9235 -2315.9235 1.7002088 8.2643187 -3.9169991 0.75330677 -2315.9235 0 1206100 -2315.9235 -2315.9235 0.4887457 3.2091743 -1.0273621 -0.71557508 -2315.9235 0 1206200 -2315.9235 -2315.9235 0.46913181 -0.16230298 0.8662349 0.70346352 -2315.9235 0 1206300 -2315.9235 -2315.9235 0.23209799 1.0164927 -1.2501801 0.92998133 -2315.9235 0 1206342 -2315.9235 -2315.9235 0.13676182 0.074552591 0.078715011 0.25701786 -2315.9235 0 Loop time of 1.25272 on 1 procs for 754 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.75101026 -2315.92348056 -2315.92348056 Force two-norm initial, final = 22.9703 0.000396283 Force max component initial, final = 22.0665 0.000277961 Final line search alpha, max atom move = 1 0.000277961 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84912 | 0.84912 | 0.84912 | 0.0 | 67.78 Neigh | 0.25636 | 0.25636 | 0.25636 | 0.0 | 20.46 Comm | 0.051601 | 0.051601 | 0.051601 | 0.0 | 4.12 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.05 Other | | 0.09481 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 282 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206342 -2317.3454 -2317.3454 -6703.1943 -449.85281 59.937081 -19719.667 -2317.3454 0 1206400 -2317.4984 -2317.4984 -251.37275 -468.18154 160.24004 -446.17676 -2317.4984 0 1206500 -2317.5076 -2317.5076 -50.854316 -65.803615 -92.383719 5.6243867 -2317.5076 0 1206600 -2317.5079 -2317.5079 44.249742 -5.7732939 106.64036 31.88216 -2317.5079 0 1206700 -2317.5079 -2317.5079 6.414531 5.8885284 14.404244 -1.049179 -2317.5079 0 1206800 -2317.5079 -2317.5079 -5.6744888 5.2686319 -9.273764 -13.018334 -2317.5079 0 1206900 -2317.5079 -2317.5079 -0.023272008 0.0412963 -0.153145 0.042032681 -2317.5079 0 1207000 -2317.5079 -2317.5079 0.039922105 -0.068553745 0.070281449 0.11803861 -2317.5079 0 1207100 -2317.5079 -2317.5079 0.00084119442 -0.0058077896 0.0046653721 0.0036660008 -2317.5079 0 1207200 -2317.5079 -2317.5079 8.9078176e-06 1.6310729e-05 6.8601317e-06 3.5525922e-06 -2317.5079 0 1207300 -2317.5079 -2317.5079 2.4941942e-06 3.411057e-06 1.7584445e-06 2.313081e-06 -2317.5079 0 1207347 -2317.5079 -2317.5079 1.3160549e-07 8.8767716e-07 -5.4423446e-07 5.1373777e-08 -2317.5079 0 Loop time of 1.57912 on 1 procs for 1005 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.34544377 -2317.50791298 -2317.50791298 Force two-norm initial, final = 22.2111 1.13007e-09 Force max component initial, final = 21.3137 9.58836e-10 Final line search alpha, max atom move = 1 9.58836e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1306 | 1.1306 | 1.1306 | 0.0 | 71.60 Neigh | 0.25765 | 0.25765 | 0.25765 | 0.0 | 16.32 Comm | 0.06394 | 0.06394 | 0.06394 | 0.0 | 4.05 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.05 Other | | 0.1258 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 283 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207347 -2318.7697 -2318.7697 -5945.2641 -1275.0949 592.94824 -17153.646 -2318.7697 0 1207400 -2318.8854 -2318.8854 -982.58524 -266.30117 -1585.9481 -1095.5064 -2318.8854 0 1207500 -2318.8914 -2318.8914 78.925669 15.227612 139.10079 82.448602 -2318.8914 0 1207600 -2318.8916 -2318.8916 -13.950155 -28.706153 -10.098157 -3.0461571 -2318.8916 0 1207700 -2318.8916 -2318.8916 2.0576778 4.1437614 3.252981 -1.223709 -2318.8916 0 1207800 -2318.8916 -2318.8916 0.11084446 0.21685974 -0.0063523927 0.12202603 -2318.8916 0 1207877 -2318.8916 -2318.8916 0.022017544 0.031792247 0.098380824 -0.064120439 -2318.8916 0 Loop time of 0.925704 on 1 procs for 530 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.76970355 -2318.89162938 -2318.89162938 Force two-norm initial, final = 19.3783 0.000140478 Force max component initial, final = 18.531 0.000106235 Final line search alpha, max atom move = 1 0.000106235 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59898 | 0.59898 | 0.59898 | 0.0 | 64.71 Neigh | 0.22026 | 0.22026 | 0.22026 | 0.0 | 23.79 Comm | 0.038894 | 0.038894 | 0.038894 | 0.0 | 4.20 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.05 Other | | 0.06702 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 240 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207877 -2319.8034 -2319.8034 -4174.2922 -2042.4269 1402.8756 -11883.325 -2319.8034 0 1207900 -2319.8567 -2319.8567 -3031.3826 -2555.5969 -3597.5774 -2940.9734 -2319.8567 0 1208000 -2319.8623 -2319.8623 -50.942329 -154.3278 -108.39907 109.89989 -2319.8623 0 1208100 -2319.8626 -2319.8626 25.225407 56.178876 -3.9317868 23.42913 -2319.8626 0 1208200 -2319.8626 -2319.8626 -0.15524615 2.8274222 -2.9345508 -0.35860992 -2319.8626 0 1208300 -2319.8626 -2319.8626 11.230923 4.8034382 12.159249 16.730082 -2319.8626 0 1208400 -2319.8626 -2319.8626 -0.73434805 0.70895055 -2.6290314 -0.2829633 -2319.8626 0 1208448 -2319.8626 -2319.8626 -0.044168101 -0.16115524 0.022972148 0.0056787881 -2319.8626 0 Loop time of 0.977507 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.80338567 -2319.86262221 -2319.86262221 Force two-norm initial, final = 13.6725 0.000410321 Force max component initial, final = 12.832 0.000173969 Final line search alpha, max atom move = 1 0.000173969 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64353 | 0.64353 | 0.64353 | 0.0 | 65.83 Neigh | 0.22055 | 0.22055 | 0.22055 | 0.0 | 22.56 Comm | 0.040987 | 0.040987 | 0.040987 | 0.0 | 4.19 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.05 Other | | 0.07183 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 242 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208448 -2320.2458 -2320.2458 -1804.9499 -2825.2284 2277.7541 -4867.3753 -2320.2458 0 1208500 -2320.255 -2320.255 -281.41003 -313.21482 -475.22789 -55.787365 -2320.255 0 1208600 -2320.2555 -2320.2555 -33.021386 -78.59631 16.336945 -36.804792 -2320.2555 0 1208700 -2320.2555 -2320.2555 -3.5488991 -19.069509 -9.1415802 17.564392 -2320.2555 0 1208800 -2320.2555 -2320.2555 -2.0102903 -0.050455997 -4.0683872 -1.9120278 -2320.2555 0 1208900 -2320.2555 -2320.2555 0.86577642 0.93883627 0.47443761 1.1840554 -2320.2555 0 1209000 -2320.2555 -2320.2555 -0.85780693 -1.056534 -1.259075 -0.25781186 -2320.2555 0 1209074 -2320.2555 -2320.2555 0.0074653486 0.022780534 0.078489459 -0.078873948 -2320.2555 0 Loop time of 1.0502 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.24580381 -2320.2555438 -2320.2555438 Force two-norm initial, final = 6.74669 0.000177708 Force max component initial, final = 5.25447 8.51486e-05 Final line search alpha, max atom move = 1 8.51486e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73147 | 0.73147 | 0.73147 | 0.0 | 69.65 Neigh | 0.19806 | 0.19806 | 0.19806 | 0.0 | 18.86 Comm | 0.041613 | 0.041613 | 0.041613 | 0.0 | 3.96 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.05 Other | | 0.07836 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 218 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209074 -2320.0439 -2320.0439 864.73823 -3322.3581 3056.1638 2860.409 -2320.0439 0 1209100 -2320.0474 -2320.0474 60.540987 -176.03012 360.16852 -2.5154428 -2320.0474 0 1209200 -2320.0476 -2320.0476 25.203173 54.719479 -14.012631 34.90267 -2320.0476 0 1209300 -2320.0476 -2320.0476 0.065278918 8.1997443 -5.9330166 -2.070891 -2320.0476 0 1209400 -2320.0476 -2320.0476 0.41383945 -0.57379203 -0.45925387 2.2745643 -2320.0476 0 1209500 -2320.0476 -2320.0476 0.54259065 2.0269845 2.6385185 -3.0377311 -2320.0476 0 1209574 -2320.0476 -2320.0476 -0.15460805 -0.3874683 -0.019953501 -0.056402357 -2320.0476 0 Loop time of 0.784776 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.04391463 -2320.04759878 -2320.04759878 Force two-norm initial, final = 5.84527 0.000516838 Force max component initial, final = 3.58617 0.000418326 Final line search alpha, max atom move = 1 0.000418326 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56173 | 0.56173 | 0.56173 | 0.0 | 71.58 Neigh | 0.12764 | 0.12764 | 0.12764 | 0.0 | 16.27 Comm | 0.031563 | 0.031563 | 0.031563 | 0.0 | 4.02 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.05 Other | | 0.06332 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 140 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 : 1209574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209574 -2319.3343 -2319.3343 3121.6997 -3519.8221 3585.5544 9299.3667 -2319.3343 0 1209600 -2319.3644 -2319.3644 -94.219545 305.72033 -690.65628 102.27732 -2319.3644 0 1209700 -2319.3668 -2319.3668 -10.409858 -13.042714 -9.0718554 -9.1150058 -2319.3668 0 1209800 -2319.3669 -2319.3669 -1.7217601 -3.2506443 -2.6342799 0.71964378 -2319.3669 0 1209900 -2319.3669 -2319.3669 -7.2383434 0.73410219 -5.6764003 -16.772732 -2319.3669 0 1209929 -2319.3669 -2319.3669 0.69351775 0.8536143 0.62870672 0.59823221 -2319.3669 0 Loop time of 0.602104 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.33427727 -2319.36686001 -2319.36686001 Force two-norm initial, final = 11.8179 0.00147543 Force max component initial, final = 10.0383 0.000921801 Final line search alpha, max atom move = 1 0.000921801 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39742 | 0.39742 | 0.39742 | 0.0 | 66.01 Neigh | 0.13396 | 0.13396 | 0.13396 | 0.0 | 22.25 Comm | 0.025526 | 0.025526 | 0.025526 | 0.0 | 4.24 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.05 Other | | 0.04481 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209929 -2318.3501 -2318.3501 4736.2383 -3185.4298 3717.5229 13676.622 -2318.3501 0 1210000 -2318.4134 -2318.4134 11.042172 125.50373 38.89737 -131.27458 -2318.4134 0 1210100 -2318.4147 -2318.4147 7.1563649 6.3390085 24.979615 -9.8495286 -2318.4147 0 1210200 -2318.4147 -2318.4147 -15.165193 -0.9010089 -26.534944 -18.059624 -2318.4147 0 1210300 -2318.4147 -2318.4147 12.142917 10.496496 10.840246 15.092007 -2318.4147 0 1210400 -2318.4147 -2318.4147 0.099588165 -0.64066058 0.10689335 0.83253173 -2318.4147 0 1210500 -2318.4147 -2318.4147 -0.04592383 0.081649707 0.21795735 -0.43737855 -2318.4147 0 1210600 -2318.4147 -2318.4147 -0.056318063 -0.031603733 -0.067910279 -0.069440175 -2318.4147 0 1210642 -2318.4147 -2318.4147 0.001887837 0.00034362052 0.0019091172 0.0034107734 -2318.4147 0 Loop time of 1.13883 on 1 procs for 713 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.35013124 -2318.41471123 -2318.41471123 Force two-norm initial, final = 16.2868 1.26518e-05 Force max component initial, final = 14.7662 3.68225e-06 Final line search alpha, max atom move = 1 3.68225e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79605 | 0.79605 | 0.79605 | 0.0 | 69.90 Neigh | 0.20505 | 0.20505 | 0.20505 | 0.0 | 18.00 Comm | 0.047009 | 0.047009 | 0.047009 | 0.0 | 4.13 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.06 Other | | 0.08992 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 225 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210642 -2317.2962 -2317.2962 5118.9839 -3051.7076 3467.4819 14941.177 -2317.2962 0 1210700 -2317.3709 -2317.3709 -176.9244 -233.50495 744.99035 -1042.2586 -2317.3709 0 1210800 -2317.3731 -2317.3731 -159.21346 -219.14186 -81.228218 -177.2703 -2317.3731 0 1210900 -2317.3733 -2317.3733 3.2694215 0.99808195 4.7923722 4.0178103 -2317.3733 0 1211000 -2317.3733 -2317.3733 0.23841933 1.4138495 -0.14028747 -0.55830403 -2317.3733 0 1211100 -2317.3733 -2317.3733 -4.0340448 -19.401999 -2.0353388 9.335203 -2317.3733 0 1211200 -2317.3733 -2317.3733 -0.17948424 -0.19783215 -0.44962414 0.10900359 -2317.3733 0 1211300 -2317.3733 -2317.3733 -0.010501035 0.011353163 -0.021978905 -0.020877362 -2317.3733 0 1211360 -2317.3733 -2317.3733 -0.0018295065 -0.0012660223 -0.002333417 -0.0018890804 -2317.3733 0 Loop time of 1.17683 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.29624252 -2317.37325574 -2317.37325574 Force two-norm initial, final = 17.5684 3.61303e-06 Force max component initial, final = 16.1361 2.52063e-06 Final line search alpha, max atom move = 1 2.52063e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80827 | 0.80827 | 0.80827 | 0.0 | 68.68 Neigh | 0.22936 | 0.22936 | 0.22936 | 0.0 | 19.49 Comm | 0.047897 | 0.047897 | 0.047897 | 0.0 | 4.07 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.06 Other | | 0.09051 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 514.793 Neighbor list builds = 251 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211360 -2316.3006 -2316.3006 4985.0938 -2622.2148 3040.6502 14536.846 -2316.3006 0 1211400 -2316.3676 -2316.3676 -636.67144 -1045.6366 32.708558 -897.08625 -2316.3676 0 1211500 -2316.3725 -2316.3725 -42.526391 -69.852377 -46.709177 -11.017619 -2316.3725 0 1211600 -2316.3728 -2316.3728 5.3940675 21.679629 -2.3726017 -3.1248247 -2316.3728 0 1211700 -2316.3728 -2316.3728 -2.4207808 3.2944806 -0.99786658 -9.5589565 -2316.3728 0 1211800 -2316.3728 -2316.3728 2.0294206 2.7662956 1.3252571 1.996709 -2316.3728 0 1211900 -2316.3728 -2316.3728 -1.9024205 -3.5674588 1.3374216 -3.4772242 -2316.3728 0 1212000 -2316.3728 -2316.3728 -0.4561548 0.075665064 -0.43081885 -1.0133106 -2316.3728 0 1212100 -2316.3728 -2316.3728 2.1524641e-05 2.9867074e-05 2.1143012e-05 1.3563838e-05 -2316.3728 0 1212169 -2316.3728 -2316.3728 9.3393886e-07 1.15475e-06 3.608306e-07 1.286236e-06 -2316.3728 0 Loop time of 1.30311 on 1 procs for 809 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.30063042 -2316.3728495 -2316.3728495 Force two-norm initial, final = 16.9467 4.05668e-09 Force max component initial, final = 15.7045 1.38949e-09 Final line search alpha, max atom move = 1 1.38949e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90466 | 0.90466 | 0.90466 | 0.0 | 69.42 Neigh | 0.24439 | 0.24439 | 0.24439 | 0.0 | 18.75 Comm | 0.052387 | 0.052387 | 0.052387 | 0.0 | 4.02 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.05 Other | | 0.1008 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 514.793 Neighbor list builds = 267 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212169 -2315.4337 -2315.4337 4360.2113 -2178.0247 2521.5615 12737.097 -2315.4337 0 1212200 -2315.4858 -2315.4858 -1139.2742 -906.76223 -1268.2244 -1242.8358 -2315.4858 0 1212300 -2315.4899 -2315.4899 -52.993747 -81.463795 -18.331966 -59.18548 -2315.4899 0 1212400 -2315.4899 -2315.4899 15.909074 15.004188 32.647724 0.07530972 -2315.4899 0 1212500 -2315.49 -2315.49 -2.7752096 -5.7765549 -3.513592 0.96451821 -2315.49 0 1212600 -2315.49 -2315.49 -1.357661 -2.0821532 -0.014342175 -1.9764875 -2315.49 0 1212700 -2315.49 -2315.49 -1.4738433 -1.6572726 -2.1237083 -0.64054887 -2315.49 0 1212800 -2315.49 -2315.49 -0.0030506793 -0.026932704 0.054045333 -0.036264667 -2315.49 0 1212900 -2315.49 -2315.49 -3.1736188e-05 -0.00019997508 -3.2099687e-05 0.00013686621 -2315.49 0 1213000 -2315.49 -2315.49 -2.3769524e-07 -1.0243282e-07 -1.3888465e-07 -4.7176824e-07 -2315.49 0 1213037 -2315.49 -2315.49 2.1976165e-07 1.9216362e-07 1.9572612e-07 2.7139522e-07 -2315.49 0 Loop time of 1.34874 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.43373317 -2315.48995245 -2315.48995245 Force two-norm initial, final = 14.807 4.32258e-10 Force max component initial, final = 13.7646 2.9328e-10 Final line search alpha, max atom move = 1 2.9328e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97145 | 0.97145 | 0.97145 | 0.0 | 72.03 Neigh | 0.21464 | 0.21464 | 0.21464 | 0.0 | 15.91 Comm | 0.053648 | 0.053648 | 0.053648 | 0.0 | 3.98 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.06 Other | | 0.1081 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 237 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213037 -2314.7297 -2314.7297 3521.7382 -1716.805 1917.412 10364.607 -2314.7297 0 1213100 -2314.7665 -2314.7665 -24.748201 -72.483898 174.26251 -176.02321 -2314.7665 0 1213200 -2314.7673 -2314.7673 6.6475943 4.6881473 5.827282 9.4273536 -2314.7673 0 1213300 -2314.7673 -2314.7673 -0.470915 0.040796141 0.79115545 -2.2446966 -2314.7673 0 1213400 -2314.7673 -2314.7673 0.72536338 0.23181312 1.4520539 0.49222311 -2314.7673 0 1213500 -2314.7673 -2314.7673 -2.0075069 -1.5282713 -1.8882483 -2.6060011 -2314.7673 0 1213598 -2314.7673 -2314.7673 -0.28557632 -0.43473226 -0.58507327 0.16307657 -2314.7673 0 Loop time of 0.871929 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.72968106 -2314.76731154 -2314.76731154 Force two-norm initial, final = 12.0167 0.00105247 Force max component initial, final = 11.204 0.000632589 Final line search alpha, max atom move = 1 0.000632589 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63008 | 0.63008 | 0.63008 | 0.0 | 72.26 Neigh | 0.13713 | 0.13713 | 0.13713 | 0.0 | 15.73 Comm | 0.034371 | 0.034371 | 0.034371 | 0.0 | 3.94 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.06 Other | | 0.06975 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 151 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 : 1213598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213598 -2314.205 -2314.205 2710.8051 -1240.5478 1462.2144 7910.7486 -2314.205 0 1213600 -2314.2064 -2314.2064 180.65586 1202.6491 700.59427 -1361.2758 -2314.2064 0 1213700 -2314.2264 -2314.2264 -263.53259 266.08037 -545.08601 -511.59214 -2314.2264 0 1213800 -2314.2265 -2314.2265 35.131032 1.2557522 37.547126 66.590217 -2314.2265 0 1213900 -2314.2265 -2314.2265 2.2150192 7.1773864 -12.086688 11.554359 -2314.2265 0 1214000 -2314.2265 -2314.2265 2.2397594 3.4123359 1.1386607 2.1682817 -2314.2265 0 1214100 -2314.2265 -2314.2265 0.13292276 0.46478729 0.69608231 -0.76210133 -2314.2265 0 1214200 -2314.2265 -2314.2265 -0.00016745194 0.0061953519 -0.0099711255 0.0032734178 -2314.2265 0 1214226 -2314.2265 -2314.2265 -0.010784892 0.00096684459 -0.010751141 -0.022570379 -2314.2265 0 Loop time of 1.01016 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 = -2314.20498974 -2314.22650803 -2314.22650803 Force two-norm initial, final = 9.1462 2.70977e-05 Force max component initial, final = 8.55346 2.44038e-05 Final line search alpha, max atom move = 1 2.44038e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70364 | 0.70364 | 0.70364 | 0.0 | 69.66 Neigh | 0.18652 | 0.18652 | 0.18652 | 0.0 | 18.46 Comm | 0.040875 | 0.040875 | 0.040875 | 0.0 | 4.05 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.06 Other | | 0.07842 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 205 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214226 -2313.8675 -2313.8675 1716.9989 -889.61217 931.75303 5108.8558 -2313.8675 0 1214300 -2313.8764 -2313.8764 -41.658282 -59.695636 -6.2330869 -59.046122 -2313.8764 0 1214400 -2313.8766 -2313.8766 14.792731 9.7181262 15.0522 19.607867 -2313.8766 0 1214500 -2313.8766 -2313.8766 5.8971679 17.195022 1.9343455 -1.4378634 -2313.8766 0 1214600 -2313.8766 -2313.8766 -2.3157019 -0.48353692 -1.2312609 -5.2323079 -2313.8766 0 1214700 -2313.8766 -2313.8766 -0.092243071 -0.22262966 -0.28721329 0.23311373 -2313.8766 0 1214800 -2313.8766 -2313.8766 -0.055671051 -0.066688382 -0.052387462 -0.047937311 -2313.8766 0 1214900 -2313.8766 -2313.8766 -0.036765378 -0.035126508 -0.031045888 -0.044123737 -2313.8766 0 1215000 -2313.8766 -2313.8766 4.1529892e-05 0.00014703047 0.00081779593 -0.00084023673 -2313.8766 0 1215059 -2313.8766 -2313.8766 3.3998112e-08 -2.6467548e-07 -2.7660535e-07 6.4327517e-07 -2313.8766 0 Loop time of 1.21534 on 1 procs for 833 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.8675392 -2313.87659442 -2313.87659442 Force two-norm initial, final = 5.91724 1.36666e-09 Force max component initial, final = 5.52496 6.95662e-10 Final line search alpha, max atom move = 1 6.95662e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93145 | 0.93145 | 0.93145 | 0.0 | 76.64 Neigh | 0.13175 | 0.13175 | 0.13175 | 0.0 | 10.84 Comm | 0.046772 | 0.046772 | 0.046772 | 0.0 | 3.85 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.06 Other | | 0.1044 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 145 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215059 -2313.7194 -2313.7194 786.29899 -332.26978 400.31126 2290.8555 -2313.7194 0 1215100 -2313.7211 -2313.7211 -27.205812 -56.671102 -17.375973 -7.5703598 -2313.7211 0 1215200 -2313.7213 -2313.7213 -0.17576429 2.2172074 -12.961679 10.217178 -2313.7213 0 1215300 -2313.7213 -2313.7213 -4.1675317 3.4983448 -4.0718315 -11.929108 -2313.7213 0 1215400 -2313.7213 -2313.7213 0.74334165 0.52335577 2.3172116 -0.61054248 -2313.7213 0 1215468 -2313.7213 -2313.7213 -0.073996604 0.16949208 -0.10703441 -0.28444748 -2313.7213 0 Loop time of 0.683172 on 1 procs for 409 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.71942855 -2313.72126378 -2313.72126378 Force two-norm initial, final = 2.63819 0.000447416 Force max component initial, final = 2.47774 0.000307651 Final line search alpha, max atom move = 1 0.000307651 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48051 | 0.48051 | 0.48051 | 0.0 | 70.34 Neigh | 0.12324 | 0.12324 | 0.12324 | 0.0 | 18.04 Comm | 0.027255 | 0.027255 | 0.027255 | 0.0 | 3.99 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.05 Other | | 0.05173 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215468 -2313.7598 -2313.7598 -231.95913 22.804918 -112.06918 -606.61313 -2313.7598 0 1215500 -2313.7599 -2313.7599 -12.600861 -111.66434 28.63436 45.227401 -2313.7599 0 1215600 -2313.7599 -2313.7599 -2.2908953 -1.803832 -4.5968083 -0.4720455 -2313.7599 0 1215700 -2313.7599 -2313.7599 0.49311035 -0.16049206 0.26866431 1.3711588 -2313.7599 0 1215800 -2313.7599 -2313.7599 0.12672909 -0.090328143 0.15531092 0.3152045 -2313.7599 0 1215900 -2313.7599 -2313.7599 -0.012634812 -0.04046537 0.049680851 -0.047119916 -2313.7599 0 1216000 -2313.7599 -2313.7599 0.0077785778 -0.015614667 0.061059828 -0.022109427 -2313.7599 0 1216074 -2313.7599 -2313.7599 -0.0040294104 -0.0003276132 -0.011651577 -0.00010904091 -2313.7599 0 Loop time of 0.859391 on 1 procs for 606 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.75980131 -2313.75991089 -2313.75991089 Force two-norm initial, final = 0.687781 1.69588e-05 Force max component initial, final = 0.656136 1.26026e-05 Final line search alpha, max atom move = 1 1.26026e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66617 | 0.66617 | 0.66617 | 0.0 | 77.52 Neigh | 0.082738 | 0.082738 | 0.082738 | 0.0 | 9.63 Comm | 0.033024 | 0.033024 | 0.033024 | 0.0 | 3.84 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.06 Other | | 0.07682 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 92 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 : 1216074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216074 -2313.9896 -2313.9896 -1087.2868 559.54552 -564.16865 -3257.2373 -2313.9896 0 1216100 -2313.9931 -2313.9931 -132.59054 -49.624562 304.69916 -652.84623 -2313.9931 0 1216200 -2313.9934 -2313.9934 -16.808135 21.329356 27.500741 -99.254501 -2313.9934 0 1216300 -2313.9934 -2313.9934 -1.7194329 -4.3252625 1.0557939 -1.88883 -2313.9934 0 1216400 -2313.9934 -2313.9934 -1.5839938 -0.47672535 -6.114191 1.838935 -2313.9934 0 1216500 -2313.9934 -2313.9934 -0.14121616 -0.079389475 -0.16680082 -0.17745817 -2313.9934 0 1216600 -2313.9934 -2313.9934 -0.16475727 -0.06652433 -0.29044783 -0.13729964 -2313.9934 0 1216700 -2313.9934 -2313.9934 -0.0053027962 -0.0067263769 -0.0068603928 -0.0023216191 -2313.9934 0 1216713 -2313.9934 -2313.9934 7.0215243e-05 0.00023627383 0.0044144339 -0.004440062 -2313.9934 0 Loop time of 1.00032 on 1 procs for 639 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.98961332 -2313.99344947 -2313.99344947 Force two-norm initial, final = 3.76393 7.77062e-06 Force max component initial, final = 3.5231 4.8025e-06 Final line search alpha, max atom move = 1 4.8025e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70444 | 0.70444 | 0.70444 | 0.0 | 70.42 Neigh | 0.17492 | 0.17492 | 0.17492 | 0.0 | 17.49 Comm | 0.040746 | 0.040746 | 0.040746 | 0.0 | 4.07 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.05 Other | | 0.07956 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 194 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216713 -2314.4075 -2314.4075 -1852.349 1079.1992 -956.80745 -5679.4387 -2314.4075 0 1216800 -2314.4199 -2314.4199 4.1869988 271.51314 -304.51607 45.563923 -2314.4199 0 1216900 -2314.42 -2314.42 -35.079789 -47.475663 -33.416265 -24.347439 -2314.42 0 1217000 -2314.42 -2314.42 1.7750266 0.5251934 3.5730751 1.2268114 -2314.42 0 1217100 -2314.42 -2314.42 -0.3000143 -0.23215722 -0.77644776 0.1085621 -2314.42 0 1217200 -2314.42 -2314.42 0.0015158183 0.039959404 -0.0032243251 -0.032187624 -2314.42 0 1217300 -2314.42 -2314.42 -0.0039713209 0.0045606232 -0.049781473 0.033306888 -2314.42 0 1217400 -2314.42 -2314.42 -7.5718329e-05 -0.0012240736 0.00013846167 0.00085845692 -2314.42 0 1217486 -2314.42 -2314.42 4.0035931e-08 7.5331151e-08 1.0615691e-07 -6.1380266e-08 -2314.42 0 Loop time of 1.10118 on 1 procs for 773 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 = -2314.4074694 -2314.42001254 -2314.42001254 Force two-norm initial, final = 6.59271 2.48795e-10 Force max component initial, final = 6.14251 1.14798e-10 Final line search alpha, max atom move = 1 1.14798e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84932 | 0.84932 | 0.84932 | 0.0 | 77.13 Neigh | 0.11342 | 0.11342 | 0.11342 | 0.0 | 10.30 Comm | 0.04228 | 0.04228 | 0.04228 | 0.0 | 3.84 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.06 Other | | 0.09537 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217486 -2315.0097 -2315.0097 -2683.6501 1368.6957 -1370.1153 -8049.5307 -2315.0097 0 1217500 -2315.0309 -2315.0309 387.86519 848.66478 992.89811 -677.96731 -2315.0309 0 1217600 -2315.0351 -2315.0351 294.78019 385.96565 560.07638 -61.701468 -2315.0351 0 1217700 -2315.0352 -2315.0352 1.429698 -6.782873 4.4590653 6.6129016 -2315.0352 0 1217800 -2315.0352 -2315.0352 -4.1290519 1.0578693 -3.2614413 -10.183584 -2315.0352 0 1217900 -2315.0352 -2315.0352 -0.70683105 -0.81327157 -0.31249519 -0.99472639 -2315.0352 0 1217979 -2315.0352 -2315.0352 0.089473893 0.080328006 0.029320891 0.15877278 -2315.0352 0 Loop time of 0.801719 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 = -2315.00972037 -2315.03518915 -2315.03518915 Force two-norm initial, final = 9.31694 0.000198126 Force max component initial, final = 8.70459 0.000171697 Final line search alpha, max atom move = 1 0.000171697 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54294 | 0.54294 | 0.54294 | 0.0 | 67.72 Neigh | 0.16325 | 0.16325 | 0.16325 | 0.0 | 20.36 Comm | 0.033411 | 0.033411 | 0.033411 | 0.0 | 4.17 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.05 Other | | 0.0616 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 182 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217979 -2315.7829 -2315.7829 -3558.4083 1708.0803 -1951.0863 -10432.219 -2315.7829 0 1218000 -2315.8208 -2315.8208 -816.65983 891.42433 -1940.99 -1400.4138 -2315.8208 0 1218100 -2315.8247 -2315.8247 -49.520451 -123.68841 -58.231143 33.358199 -2315.8247 0 1218200 -2315.8248 -2315.8248 0.89929759 15.832985 -7.7541974 -5.3808948 -2315.8248 0 1218300 -2315.8248 -2315.8248 -4.856963 -26.740069 -2.8279066 14.997086 -2315.8248 0 1218400 -2315.8248 -2315.8248 1.1013923 0.049249134 1.9621416 1.2927863 -2315.8248 0 1218500 -2315.8248 -2315.8248 -0.87091837 -3.0573224 -0.20408989 0.64865719 -2315.8248 0 1218600 -2315.8248 -2315.8248 0.035954764 0.15493257 -0.22355621 0.17648793 -2315.8248 0 1218700 -2315.8248 -2315.8248 -0.0047217049 -0.0084964867 0.04402325 -0.049691878 -2315.8248 0 1218704 -2315.8248 -2315.8248 -0.043859839 -0.099470965 0.07325376 -0.10536231 -2315.8248 0 Loop time of 1.13896 on 1 procs for 725 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.78287162 -2315.82484006 -2315.82484006 Force two-norm initial, final = 12.0741 0.000183812 Force max component initial, final = 11.2789 0.000113917 Final line search alpha, max atom move = 1 0.000113917 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79564 | 0.79564 | 0.79564 | 0.0 | 69.86 Neigh | 0.20585 | 0.20585 | 0.20585 | 0.0 | 18.07 Comm | 0.046373 | 0.046373 | 0.046373 | 0.0 | 4.07 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.06 Other | | 0.0903 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 224 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218704 -2316.7035 -2316.7035 -4164.9434 2031.9608 -2398.7667 -12128.024 -2316.7035 0 1218800 -2316.7609 -2316.7609 -129.64227 537.5614 -123.18932 -803.29891 -2316.7609 0 1218900 -2316.7615 -2316.7615 12.557826 35.971148 -38.141658 39.843987 -2316.7615 0 1219000 -2316.7615 -2316.7615 0.91310964 2.8622958 1.3701426 -1.4931096 -2316.7615 0 1219100 -2316.7615 -2316.7615 1.9036991 -2.9892129 4.3812692 4.319041 -2316.7615 0 1219200 -2316.7615 -2316.7615 0.28268477 0.031221614 0.10395256 0.71288012 -2316.7615 0 1219300 -2316.7615 -2316.7615 -0.14709789 -0.067333841 -0.23264584 -0.14131397 -2316.7615 0 1219400 -2316.7615 -2316.7615 -0.0001392415 0.0020310084 -0.00094694303 -0.0015017899 -2316.7615 0 1219493 -2316.7615 -2316.7615 7.9092279e-06 8.1285797e-06 7.3259271e-06 8.273177e-06 -2316.7615 0 Loop time of 1.19675 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.70351554 -2316.7614888 -2316.7614888 Force two-norm initial, final = 14.0742 1.54224e-08 Force max component initial, final = 13.1089 8.94262e-09 Final line search alpha, max atom move = 1 8.94262e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86842 | 0.86842 | 0.86842 | 0.0 | 72.56 Neigh | 0.18144 | 0.18144 | 0.18144 | 0.0 | 15.16 Comm | 0.047882 | 0.047882 | 0.047882 | 0.0 | 4.00 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.06 Other | | 0.09816 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 202 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219493 -2317.7231 -2317.7231 -4664.0377 2331.6367 -2912.3226 -13411.427 -2317.7231 0 1219500 -2317.7705 -2317.7705 157.60616 -465.60893 -26.381602 964.80902 -2317.7705 0 1219600 -2317.7926 -2317.7926 20.35889 -415.7749 1196.4776 -719.62603 -2317.7926 0 1219700 -2317.7931 -2317.7931 104.31034 135.0729 -25.076316 202.93442 -2317.7931 0 1219800 -2317.7931 -2317.7931 14.690229 21.993594 -0.025544341 22.102638 -2317.7931 0 1219900 -2317.7931 -2317.7931 -2.1023791 -1.3187701 -1.8612667 -3.1271006 -2317.7931 0 1220000 -2317.7931 -2317.7931 0.28285554 1.1830493 0.41109081 -0.74557347 -2317.7931 0 1220002 -2317.7931 -2317.7931 -0.58103677 -0.58657906 -0.67993599 -0.47659527 -2317.7931 0 Loop time of 0.904479 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.72312617 -2317.79309817 -2317.79309817 Force two-norm initial, final = 15.6125 0.00118968 Force max component initial, final = 14.4917 0.000734514 Final line search alpha, max atom move = 1 0.000734514 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5594 | 0.5594 | 0.5594 | 0.0 | 61.85 Neigh | 0.23863 | 0.23863 | 0.23863 | 0.0 | 26.38 Comm | 0.039796 | 0.039796 | 0.039796 | 0.0 | 4.40 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.05 Other | | 0.06608 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 264 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220002 -2318.754 -2318.754 -4415.9103 2767.8348 -3104.8165 -12910.749 -2318.754 0 1220100 -2318.8218 -2318.8218 -432.74732 -584.2074 69.133781 -783.16834 -2318.8218 0 1220200 -2318.8221 -2318.8221 4.5344562 45.638539 -3.6565413 -28.378629 -2318.8221 0 1220300 -2318.8221 -2318.8221 -2.219175 -1.4358076 -1.871638 -3.3500795 -2318.8221 0 1220400 -2318.8221 -2318.8221 1.9359321 2.5588573 -3.9021417 7.1510806 -2318.8221 0 1220500 -2318.8221 -2318.8221 -0.98270739 -0.76344577 -2.3145718 0.12989538 -2318.8221 0 1220600 -2318.8221 -2318.8221 0.046724389 -0.17189555 0.12923913 0.18282958 -2318.8221 0 1220700 -2318.8221 -2318.8221 -0.0014217123 -0.006767855 -0.0084678427 0.010970561 -2318.8221 0 1220800 -2318.8221 -2318.8221 6.9375758e-07 -1.3077599e-06 5.8430559e-06 -2.4540232e-06 -2318.8221 0 1220900 -2318.8221 -2318.8221 5.4855026e-08 3.6118133e-08 8.1448015e-09 1.2030214e-07 -2318.8221 0 1220919 -2318.8221 -2318.8221 1.9375868e-07 3.9051193e-07 3.4383754e-08 1.5638036e-07 -2318.8221 0 Loop time of 1.42982 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.75399387 -2318.82210267 -2318.82210267 Force two-norm initial, final = 15.2291 4.59416e-10 Force max component initial, final = 13.9461 4.21629e-10 Final line search alpha, max atom move = 1 4.21629e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0079 | 1.0079 | 1.0079 | 0.0 | 70.49 Neigh | 0.24673 | 0.24673 | 0.24673 | 0.0 | 17.26 Comm | 0.058872 | 0.058872 | 0.058872 | 0.0 | 4.12 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.05 Other | | 0.1154 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 274 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220919 -2319.6474 -2319.6474 -3843.1799 2925.2138 -3303.55 -11151.204 -2319.6474 0 1221000 -2319.6962 -2319.6962 -185.76061 -729.72362 228.05838 -55.616577 -2319.6962 0 1221100 -2319.6976 -2319.6976 -21.635432 -27.756527 1.8225808 -38.972349 -2319.6976 0 1221200 -2319.6976 -2319.6976 0.94840528 -2.731706 11.320745 -5.7438231 -2319.6976 0 1221300 -2319.6976 -2319.6976 0.019421409 -0.59568484 0.40507177 0.2488773 -2319.6976 0 1221400 -2319.6976 -2319.6976 -0.54212986 1.2739843 -0.80228663 -2.0980872 -2319.6976 0 1221474 -2319.6976 -2319.6976 0.00053749763 0.3427797 -0.38078852 0.039621312 -2319.6976 0 Loop time of 0.90174 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.64741342 -2319.69760871 -2319.69760871 Force two-norm initial, final = 13.433 0.000560376 Force max component initial, final = 12.0417 0.00041114 Final line search alpha, max atom move = 1 0.00041114 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60409 | 0.60409 | 0.60409 | 0.0 | 66.99 Neigh | 0.18829 | 0.18829 | 0.18829 | 0.0 | 20.88 Comm | 0.038497 | 0.038497 | 0.038497 | 0.0 | 4.27 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.05 Other | | 0.07031 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 210 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221474 -2320.2034 -2320.2034 -2257.1701 3149.4804 -3197.4359 -6723.5548 -2320.2034 0 1221500 -2320.2203 -2320.2203 181.60752 377.39218 -4.9045822 172.33495 -2320.2203 0 1221600 -2320.2222 -2320.2222 25.987779 34.024962 180.45377 -136.5154 -2320.2222 0 1221700 -2320.2222 -2320.2222 -1.6908723 1.0537991 0.9135698 -7.0399858 -2320.2222 0 1221800 -2320.2222 -2320.2222 9.1928315 0.36136123 15.437587 11.779546 -2320.2222 0 1221900 -2320.2222 -2320.2222 -0.25265461 -0.19215464 -0.25768795 -0.30812124 -2320.2222 0 1222000 -2320.2222 -2320.2222 0.034047665 -0.024102058 0.0083936323 0.11785142 -2320.2222 0 1222100 -2320.2222 -2320.2222 -0.00087713719 -0.0017306218 -0.00054159355 -0.00035919624 -2320.2222 0 1222200 -2320.2222 -2320.2222 -7.2510166e-07 -0.00023019002 0.00025328595 -2.5271239e-05 -2320.2222 0 1222230 -2320.2222 -2320.2222 3.8993493e-06 -6.6597268e-07 -2.2632739e-07 1.2590348e-05 -2320.2222 0 Loop time of 1.17081 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.20336342 -2320.22223513 -2320.22223513 Force two-norm initial, final = 9.0005 1.57485e-08 Force max component initial, final = 7.25859 1.35929e-08 Final line search alpha, max atom move = 1 1.35929e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82257 | 0.82257 | 0.82257 | 0.0 | 70.26 Neigh | 0.20499 | 0.20499 | 0.20499 | 0.0 | 17.51 Comm | 0.048339 | 0.048339 | 0.048339 | 0.0 | 4.13 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.06 Other | | 0.09412 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 228 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222230 -2320.2092 -2320.2092 112.81153 3103.5528 -2772.6634 7.5451624 -2320.2092 0 1222300 -2320.2096 -2320.2096 0.024154332 -0.035908467 0.13197925 -0.023607788 -2320.2096 0 1222310 -2320.2096 -2320.2096 0.7337944 0.37226475 1.1437789 0.68533954 -2320.2096 0 Loop time of 0.103345 on 1 procs for 80 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 = -2320.20918065 -2320.20959991 -2320.20959991 Force two-norm initial, final = 4.49221 0.0014981 Force max component initial, final = 3.35003 0.00123478 Final line search alpha, max atom move = 1 0.00123478 Iterations, force evaluations = 80 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088007 | 0.088007 | 0.088007 | 0.0 | 85.16 Neigh | 0.0017657 | 0.0017657 | 0.0017657 | 0.0 | 1.71 Comm | 0.0036552 | 0.0036552 | 0.0036552 | 0.0 | 3.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.07 Other | | 0.00983 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1222310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222310 -2319.5565 -2319.5565 2972.7497 2733.4454 -2107.7578 8292.5614 -2319.5565 0 1222400 -2319.5816 -2319.5816 -82.769903 -92.985491 -93.310012 -62.014205 -2319.5816 0 1222500 -2319.5822 -2319.5822 -9.2779546 10.927792 -20.250958 -18.510697 -2319.5822 0 1222600 -2319.5822 -2319.5822 -9.5130175 -13.729917 -7.82825 -6.9808858 -2319.5822 0 1222700 -2319.5822 -2319.5822 0.42550245 0.45485921 0.27094318 0.55070495 -2319.5822 0 1222800 -2319.5822 -2319.5822 -0.017349731 -0.093368504 0.26888237 -0.22756306 -2319.5822 0 1222822 -2319.5822 -2319.5822 -0.028935172 -0.14968523 -0.17137702 0.23425674 -2319.5822 0 Loop time of 0.874719 on 1 procs for 512 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.55653811 -2319.58218967 -2319.58218967 Force two-norm initial, final = 10.0726 0.000381075 Force max component initial, final = 8.95119 0.000252852 Final line search alpha, max atom move = 1 0.000252852 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55842 | 0.55842 | 0.55842 | 0.0 | 63.84 Neigh | 0.21364 | 0.21364 | 0.21364 | 0.0 | 24.42 Comm | 0.037955 | 0.037955 | 0.037955 | 0.0 | 4.34 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.05 Other | | 0.06417 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 238 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222822 -2318.3341 -2318.3341 5725.6768 2117.7646 -1245.902 16305.168 -2318.3341 0 1222900 -2318.4251 -2318.4251 -1705.638 -1198.4975 -2044.0575 -1874.359 -2318.4251 0 1223000 -2318.4263 -2318.4263 30.058377 37.008276 22.429472 30.737384 -2318.4263 0 1223100 -2318.4264 -2318.4264 12.780091 -35.95675 41.707332 32.58969 -2318.4264 0 1223200 -2318.4264 -2318.4264 19.507336 7.8116494 34.698157 16.012202 -2318.4264 0 1223300 -2318.4264 -2318.4264 -1.354329 -4.4022371 -0.88026336 1.2195133 -2318.4264 0 1223400 -2318.4264 -2318.4264 -0.91977204 -2.1592338 -0.15661889 -0.4434634 -2318.4264 0 1223500 -2318.4264 -2318.4264 0.63202919 0.11326822 0.82129963 0.96151971 -2318.4264 0 1223600 -2318.4264 -2318.4264 0.15586112 0.72389642 -0.3386447 0.082331636 -2318.4264 0 1223700 -2318.4264 -2318.4264 -0.1149954 -0.17326465 -0.067233199 -0.10448836 -2318.4264 0 1223800 -2318.4264 -2318.4264 -0.00069749303 -0.00074765208 2.6823308e-05 -0.0013716503 -2318.4264 0 1223818 -2318.4264 -2318.4264 -0.001148781 -0.0012923594 -0.00039280211 -0.0017611815 -2318.4264 0 Loop time of 1.4931 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.33407348 -2318.4264086 -2318.4264086 Force two-norm initial, final = 18.5786 3.18036e-06 Force max component initial, final = 17.6034 1.90126e-06 Final line search alpha, max atom move = 1 1.90126e-06 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0868 | 1.0868 | 1.0868 | 0.0 | 72.79 Neigh | 0.22145 | 0.22145 | 0.22145 | 0.0 | 14.83 Comm | 0.059648 | 0.059648 | 0.059648 | 0.0 | 3.99 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.06 Other | | 0.1241 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 246 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223818 -2316.7772 -2316.7772 7637.8928 1223.1882 -458.07574 22148.566 -2316.7772 0 1223900 -2316.9337 -2316.9337 -152.0221 512.89633 -731.70224 -237.26039 -2316.9337 0 1224000 -2316.9378 -2316.9378 43.377707 299.78414 14.508467 -184.15949 -2316.9378 0 1224100 -2316.9379 -2316.9379 -8.7463075 -6.0055431 -10.936356 -9.297023 -2316.9379 0 1224200 -2316.9379 -2316.9379 -4.1193901 3.7960936 -5.1429834 -11.01128 -2316.9379 0 1224300 -2316.9379 -2316.9379 -3.0377596 -9.8470143 -3.3184132 4.0521486 -2316.9379 0 1224400 -2316.9379 -2316.9379 0.63660574 0.29552364 0.53852959 1.075764 -2316.9379 0 1224500 -2316.9379 -2316.9379 0.39569115 0.38721552 -0.41933519 1.2191931 -2316.9379 0 1224600 -2316.9379 -2316.9379 -0.41547451 0.31334788 -0.55371679 -1.0060546 -2316.9379 0 1224700 -2316.9379 -2316.9379 0.14022557 0.10966583 0.18475106 0.12625983 -2316.9379 0 1224800 -2316.9379 -2316.9379 0.10181689 0.061540557 0.094730066 0.14918005 -2316.9379 0 1224873 -2316.9379 -2316.9379 0.048046311 -0.35601596 0.83242077 -0.33226588 -2316.9379 0 Loop time of 1.61704 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.7771589 -2316.93787877 -2316.93787877 Force two-norm initial, final = 24.996 0.00104788 Force max component initial, final = 23.9202 0.000899406 Final line search alpha, max atom move = 1 0.000899406 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.155 | 1.155 | 1.155 | 0.0 | 71.43 Neigh | 0.2625 | 0.2625 | 0.2625 | 0.0 | 16.23 Comm | 0.06516 | 0.06516 | 0.06516 | 0.0 | 4.03 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.06 Other | | 0.1332 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 288 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224873 -2315.126 -2315.126 8316.329 180.0017 51.578019 24717.407 -2315.126 0 1224900 -2315.3044 -2315.3044 -460.45822 -380.07945 -515.83919 -485.45602 -2315.3044 0 1225000 -2315.3219 -2315.3219 53.702777 77.186148 11.248872 72.673311 -2315.3219 0 1225100 -2315.3221 -2315.3221 -6.3180177 -21.083977 12.85377 -10.723846 -2315.3221 0 1225200 -2315.3221 -2315.3221 -10.369798 -12.18392 -7.1887034 -11.736772 -2315.3221 0 1225300 -2315.3221 -2315.3221 9.9049827 16.609439 5.3703401 7.7351691 -2315.3221 0 1225400 -2315.3221 -2315.3221 -0.23972049 0.15978267 -0.63423358 -0.24471055 -2315.3221 0 1225500 -2315.3221 -2315.3221 -0.1468158 -0.0154632 -0.18274086 -0.24224334 -2315.3221 0 1225600 -2315.3221 -2315.3221 1.9243976e-05 4.799636e-05 0.00011408257 -0.000104347 -2315.3221 0 1225700 -2315.3221 -2315.3221 2.9798877e-07 5.4164349e-07 3.74115e-08 3.1491132e-07 -2315.3221 0 1225729 -2315.3221 -2315.3221 -1.2584736e-06 -1.4371957e-06 -2.3523574e-06 1.4132092e-08 -2315.3221 0 Loop time of 1.28766 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 = -2315.12598793 -2315.32210593 -2315.32210593 Force two-norm initial, final = 27.8554 2.99017e-09 Force max component initial, final = 26.7069 2.5429e-09 Final line search alpha, max atom move = 1 2.5429e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93306 | 0.93306 | 0.93306 | 0.0 | 72.46 Neigh | 0.19302 | 0.19302 | 0.19302 | 0.0 | 14.99 Comm | 0.052405 | 0.052405 | 0.052405 | 0.0 | 4.07 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.05 Other | | 0.1083 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 215 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225729 -2313.5367 -2313.5367 8340.297 -432.86742 330.14087 25123.618 -2313.5367 0 1225800 -2313.7297 -2313.7297 716.97398 1202.9498 413.62637 534.34577 -2313.7297 0 1225900 -2313.7335 -2313.7335 12.66292 5.8062364 23.867761 8.3147627 -2313.7335 0 1226000 -2313.7335 -2313.7335 2.0993192 5.8026899 -27.489774 27.985042 -2313.7335 0 1226100 -2313.7335 -2313.7335 -0.027928206 -0.70847945 0.76013334 -0.13543851 -2313.7335 0 1226200 -2313.7335 -2313.7335 -0.32639742 0.53059458 -1.4902226 -0.019564284 -2313.7335 0 1226300 -2313.7335 -2313.7335 0.045769856 -0.070710724 0.037249374 0.17077092 -2313.7335 0 1226400 -2313.7335 -2313.7335 -0.012055092 0.0053555454 -0.032885297 -0.0086355247 -2313.7335 0 1226500 -2313.7335 -2313.7335 -0.0077039082 -0.013006627 -0.022669847 0.01256475 -2313.7335 0 1226600 -2313.7335 -2313.7335 0.001077773 0.0030153171 0.0035827108 -0.003364709 -2313.7335 0 1226678 -2313.7335 -2313.7335 -0.00026149321 -0.0009332676 -0.00094022277 0.0010890107 -2313.7335 0 Loop time of 1.42441 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.53671273 -2313.73351895 -2313.73351895 Force two-norm initial, final = 28.2939 2.32944e-06 Force max component initial, final = 27.1599 1.17721e-06 Final line search alpha, max atom move = 1 1.17721e-06 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0371 | 1.0371 | 1.0371 | 0.0 | 72.81 Neigh | 0.2078 | 0.2078 | 0.2078 | 0.0 | 14.59 Comm | 0.057571 | 0.057571 | 0.057571 | 0.0 | 4.04 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.05 Other | | 0.121 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 225 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226678 -2312.0891 -2312.0891 7772.5652 -907.90567 481.20352 23744.398 -2312.0891 0 1226700 -2312.2458 -2312.2458 1718.1989 4049.6729 -2841.9696 3946.8933 -2312.2458 0 1226800 -2312.2625 -2312.2625 -313.21541 118.7701 -604.90657 -453.50976 -2312.2625 0 1226900 -2312.2636 -2312.2636 -4.279216 7.5663658 -1.3203175 -19.083696 -2312.2636 0 1227000 -2312.2636 -2312.2636 -49.355022 -26.080886 -58.216557 -63.767623 -2312.2636 0 1227100 -2312.2636 -2312.2636 -0.11335606 -0.092081306 -0.055269159 -0.19271771 -2312.2636 0 1227200 -2312.2636 -2312.2636 -0.012746134 -0.028122636 -0.015238998 0.005123231 -2312.2636 0 1227300 -2312.2636 -2312.2636 0.0042836159 0.010251559 -0.0080502136 0.010649502 -2312.2636 0 1227307 -2312.2636 -2312.2636 -0.0014127985 0.0011365796 -0.0022545778 -0.0031203974 -2312.2636 0 Loop time of 1.01339 on 1 procs for 629 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.08911429 -2312.26357681 -2312.26357681 Force two-norm initial, final = 26.7434 5.55831e-06 Force max component initial, final = 25.6827 3.37501e-06 Final line search alpha, max atom move = 1 3.37501e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69204 | 0.69204 | 0.69204 | 0.0 | 68.29 Neigh | 0.19808 | 0.19808 | 0.19808 | 0.0 | 19.55 Comm | 0.042594 | 0.042594 | 0.042594 | 0.0 | 4.20 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.05 Other | | 0.07996 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 219 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227307 -2312.7203 -2312.7203 -2241.5963 -482.6623 601.84129 -6843.9679 -2312.7203 0 1227400 -2312.737 -2312.737 170.64345 161.34046 21.54879 329.04109 -2312.737 0 1227500 -2312.7373 -2312.7373 -0.19137122 16.698784 -27.479489 10.206591 -2312.7373 0 1227600 -2312.7373 -2312.7373 -13.617884 0.00065529015 -11.051338 -29.80297 -2312.7373 0 1227700 -2312.7373 -2312.7373 -3.2693995 -4.5934232 -1.7692806 -3.4454948 -2312.7373 0 1227800 -2312.7373 -2312.7373 0.39295392 -0.14836134 0.23794209 1.089281 -2312.7373 0 1227900 -2312.7373 -2312.7373 0.51817397 0.33283976 -0.0043059549 1.2259881 -2312.7373 0 1228000 -2312.7373 -2312.7373 1.4085427 2.4158814 0.20159162 1.6081551 -2312.7373 0 1228100 -2312.7373 -2312.7373 0.070142261 0.38166274 -0.050882892 -0.12035307 -2312.7373 0 1228200 -2312.7373 -2312.7373 -0.05998803 0.22038813 -0.029928265 -0.37042396 -2312.7373 0 1228215 -2312.7373 -2312.7373 -0.014113613 0.18073354 -0.45542762 0.23235323 -2312.7373 0 Loop time of 1.36366 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.72030788 -2312.73726992 -2312.73726992 Force two-norm initial, final = 7.73645 0.000645752 Force max component initial, final = 7.40658 0.000492771 Final line search alpha, max atom move = 1 0.000492771 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0141 | 1.0141 | 1.0141 | 0.0 | 74.36 Neigh | 0.17635 | 0.17635 | 0.17635 | 0.0 | 12.93 Comm | 0.054439 | 0.054439 | 0.054439 | 0.0 | 3.99 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.06 Other | | 0.1178 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 192 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228215 -2311.2989 -2311.2989 6973.5145 -1199.5276 738.49233 21381.579 -2311.2989 0 1228300 -2311.4357 -2311.4357 773.57487 766.40655 596.74261 957.57545 -2311.4357 0 1228400 -2311.4388 -2311.4388 18.512416 -19.677137 57.951599 17.262786 -2311.4388 0 1228500 -2311.4388 -2311.4388 -8.6973197 -14.489453 -2.8619875 -8.7405182 -2311.4388 0 1228600 -2311.4388 -2311.4388 0.3741448 0.28754805 0.23174771 0.60313865 -2311.4388 0 1228700 -2311.4388 -2311.4388 -0.078483103 -0.045880312 -0.099004059 -0.09056494 -2311.4388 0 1228800 -2311.4388 -2311.4388 -0.091750669 0.21559423 -0.12270816 -0.36813807 -2311.4388 0 1228900 -2311.4388 -2311.4388 0.077794059 -0.033349167 0.42473663 -0.15800528 -2311.4388 0 1229000 -2311.4388 -2311.4388 -0.14052866 -0.070788156 -0.047342556 -0.30345526 -2311.4388 0 1229100 -2311.4388 -2311.4388 -0.0003954479 -0.00026883026 2.929419e-05 -0.00094680763 -2311.4388 0 1229177 -2311.4388 -2311.4388 0.00026141403 0.00038226156 0.00029229468 0.00010968586 -2311.4388 0 Loop time of 1.46163 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.29893122 -2311.43882047 -2311.43882047 Force two-norm initial, final = 24.0815 5.37717e-07 Force max component initial, final = 23.1352 4.13846e-07 Final line search alpha, max atom move = 1 4.13846e-07 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0576 | 1.0576 | 1.0576 | 0.0 | 72.36 Neigh | 0.22147 | 0.22147 | 0.22147 | 0.0 | 15.15 Comm | 0.05933 | 0.05933 | 0.05933 | 0.0 | 4.06 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.06 Other | | 0.1222 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 239 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229177 -2310.2157 -2310.2157 5886.3981 -1372.9854 620.1799 18412 -2310.2157 0 1229200 -2310.3102 -2310.3102 -375.48441 -389.80892 -422.70018 -313.94413 -2310.3102 0 1229300 -2310.321 -2310.321 -20.900603 -0.015558644 -28.686261 -33.99999 -2310.321 0 1229400 -2310.3212 -2310.3212 -30.918154 -61.372129 28.431625 -59.813958 -2310.3212 0 1229500 -2310.3212 -2310.3212 3.0252116 4.5290633 0.41132966 4.1352418 -2310.3212 0 1229600 -2310.3212 -2310.3212 3.7482585 2.0015554 2.3455151 6.897705 -2310.3212 0 1229700 -2310.3212 -2310.3212 0.14084534 0.33709658 -2.5012679 2.5867073 -2310.3212 0 1229800 -2310.3212 -2310.3212 -0.083024267 0.76961004 1.0146841 -2.0333669 -2310.3212 0 1229900 -2310.3212 -2310.3212 0.09953833 0.31026446 0.17256662 -0.1842161 -2310.3212 0 1230000 -2310.3212 -2310.3212 0.015265564 -0.017427445 0.021635223 0.041588915 -2310.3212 0 1230100 -2310.3212 -2310.3212 0.006320638 0.013854987 0.004492638 0.00061428904 -2310.3212 0 1230200 -2310.3212 -2310.3212 0.0017553407 0.0010301861 0.0011359517 0.0030998843 -2310.3212 0 1230300 -2310.3212 -2310.3212 2.4988468e-05 9.0713399e-05 2.9260969e-06 -1.8674091e-05 -2310.3212 0 1230400 -2310.3212 -2310.3212 9.4858281e-07 6.5327592e-08 2.1226287e-06 6.5779213e-07 -2310.3212 0 1230406 -2310.3212 -2310.3212 1.0555958e-07 3.1974519e-07 -1.2667109e-07 1.2360463e-07 -2310.3212 0 Loop time of 1.77424 on 1 procs for 1229 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.21574004 -2310.32124502 -2310.32124502 Force two-norm initial, final = 20.7676 5.054e-10 Force max component initial, final = 19.9318 3.46305e-10 Final line search alpha, max atom move = 1 3.46305e-10 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3459 | 1.3459 | 1.3459 | 0.0 | 75.86 Neigh | 0.20621 | 0.20621 | 0.20621 | 0.0 | 11.62 Comm | 0.068844 | 0.068844 | 0.068844 | 0.0 | 3.88 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.06 Other | | 0.1519 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59551 ave 59551 max 59551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59551 Ave neighs/atom = 513.371 Neighbor list builds = 228 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230406 -2309.3154 -2309.3154 4875.0415 -1332.1827 554.15642 15403.151 -2309.3154 0 1230500 -2309.3894 -2309.3894 -53.446604 -17.254356 -54.900603 -88.184854 -2309.3894 0 1230600 -2309.3901 -2309.3901 -9.5195103 6.100311 -4.1008799 -30.557962 -2309.3901 0 1230700 -2309.3902 -2309.3902 1.9408644 19.391584 -4.9512331 -8.6177578 -2309.3902 0 1230800 -2309.3902 -2309.3902 6.4900147 13.829695 -2.1488878 7.7892367 -2309.3902 0 1230900 -2309.3902 -2309.3902 0.026158357 0.21493892 -0.19792511 0.061461262 -2309.3902 0 1230927 -2309.3902 -2309.3902 -0.091527825 0.012460224 0.34143602 -0.62847972 -2309.3902 0 Loop time of 0.845346 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 = -2309.31539952 -2309.39016078 -2309.39016078 Force two-norm initial, final = 17.3885 0.000876701 Force max component initial, final = 16.6816 0.000680639 Final line search alpha, max atom move = 1 0.000680639 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57406 | 0.57406 | 0.57406 | 0.0 | 67.91 Neigh | 0.17039 | 0.17039 | 0.17039 | 0.0 | 20.16 Comm | 0.035185 | 0.035185 | 0.035185 | 0.0 | 4.16 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.05 Other | | 0.06518 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 188 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230927 -2308.5956 -2308.5956 3950.2319 -1092.843 496.65826 12446.88 -2308.5956 0 1231000 -2308.6435 -2308.6435 -241.87958 478.23505 -550.87366 -653.00014 -2308.6435 0 1231100 -2308.6446 -2308.6446 -53.465317 -54.775339 1.6151548 -107.23577 -2308.6446 0 1231200 -2308.6447 -2308.6447 1.4621248 1.0444024 -0.86300005 4.2049722 -2308.6447 0 1231300 -2308.6447 -2308.6447 0.27640766 2.7211181 -6.8190296 4.9271344 -2308.6447 0 1231400 -2308.6447 -2308.6447 -0.52582228 1.4317081 0.37331072 -3.3824856 -2308.6447 0 1231500 -2308.6447 -2308.6447 0.55911688 0.29900409 0.36187211 1.0164744 -2308.6447 0 1231600 -2308.6447 -2308.6447 -0.28735644 -0.92178685 0.08477141 -0.025053879 -2308.6447 0 1231666 -2308.6447 -2308.6447 0.21270804 0.32700038 0.19610764 0.11501609 -2308.6447 0 Loop time of 1.14655 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.59562803 -2308.644672 -2308.644672 Force two-norm initial, final = 14.0465 0.000450113 Force max component initial, final = 13.4848 0.000354387 Final line search alpha, max atom move = 1 0.000354387 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8141 | 0.8141 | 0.8141 | 0.0 | 71.00 Neigh | 0.19205 | 0.19205 | 0.19205 | 0.0 | 16.75 Comm | 0.046351 | 0.046351 | 0.046351 | 0.0 | 4.04 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.05 Other | | 0.0933 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 211 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231666 -2308.0511 -2308.0511 2946.7769 -910.7813 343.17774 9407.9343 -2308.0511 0 1231700 -2308.0778 -2308.0778 -671.53684 -30.728996 -1421.947 -561.93448 -2308.0778 0 1231800 -2308.0795 -2308.0795 -453.53603 -827.28746 203.76578 -737.08639 -2308.0795 0 1231900 -2308.0796 -2308.0796 -1.9420334 -3.3601279 0.61050558 -3.0764779 -2308.0796 0 1232000 -2308.0796 -2308.0796 -0.899325 0.49537778 -3.8614982 0.66814537 -2308.0796 0 1232100 -2308.0796 -2308.0796 -0.31871022 -0.17608555 -0.029978753 -0.75006637 -2308.0796 0 1232183 -2308.0796 -2308.0796 0.055186533 0.010355405 0.066153817 0.089050378 -2308.0796 0 Loop time of 0.858126 on 1 procs for 517 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.05113053 -2308.07957797 -2308.07957797 Force two-norm initial, final = 10.6229 0.000122109 Force max component initial, final = 10.1955 9.65055e-05 Final line search alpha, max atom move = 1 9.65055e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.568 | 0.568 | 0.568 | 0.0 | 66.19 Neigh | 0.1887 | 0.1887 | 0.1887 | 0.0 | 21.99 Comm | 0.036211 | 0.036211 | 0.036211 | 0.0 | 4.22 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.05 Other | | 0.06468 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 208 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 : 1232183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232183 -2307.6761 -2307.6761 2029.6562 -706.63492 297.1225 6498.4811 -2307.6761 0 1232200 -2307.6881 -2307.6881 -440.42714 -478.14792 -541.55849 -301.57501 -2307.6881 0 1232300 -2307.6896 -2307.6896 136.28927 171.87201 280.35231 -43.356507 -2307.6896 0 1232400 -2307.6898 -2307.6898 -3.6190884 -3.5970607 -2.1957893 -5.0644153 -2307.6898 0 1232500 -2307.6898 -2307.6898 -0.35885521 -0.36921823 -0.48130041 -0.22604698 -2307.6898 0 1232600 -2307.6898 -2307.6898 0.62072853 0.63730597 0.83992763 0.38495199 -2307.6898 0 1232636 -2307.6898 -2307.6898 -0.022137833 -0.040119944 -0.038351231 0.012057676 -2307.6898 0 Loop time of 0.756566 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.67613243 -2307.68983072 -2307.68983072 Force two-norm initial, final = 7.34513 0.000106691 Force max component initial, final = 7.04415 4.34966e-05 Final line search alpha, max atom move = 1 4.34966e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49611 | 0.49611 | 0.49611 | 0.0 | 65.57 Neigh | 0.1703 | 0.1703 | 0.1703 | 0.0 | 22.51 Comm | 0.032507 | 0.032507 | 0.032507 | 0.0 | 4.30 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.05 Other | | 0.05719 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 188 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232636 -2307.4663 -2307.4663 1217.0852 -238.34313 170.09968 3719.4991 -2307.4663 0 1232700 -2307.4705 -2307.4705 10.533191 46.577836 -16.266656 1.2883948 -2307.4705 0 1232800 -2307.4707 -2307.4707 -25.579281 -24.722638 -18.95008 -33.065125 -2307.4707 0 1232900 -2307.4707 -2307.4707 -0.93565635 3.086188 3.7159169 -9.609074 -2307.4707 0 1233000 -2307.4707 -2307.4707 0.24098732 0.30045154 -0.14871395 0.57122436 -2307.4707 0 1233100 -2307.4707 -2307.4707 0.043966942 0.031184784 -0.0072679975 0.10798404 -2307.4707 0 1233200 -2307.4707 -2307.4707 0.12662272 0.0675479 0.39658676 -0.084266502 -2307.4707 0 1233300 -2307.4707 -2307.4707 0.099507435 0.042779622 0.052368908 0.20337378 -2307.4707 0 1233350 -2307.4707 -2307.4707 0.012055739 0.16055091 5.3986941e-05 -0.12443768 -2307.4707 0 Loop time of 1.05409 on 1 procs for 714 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.46629286 -2307.47072279 -2307.47072279 Force two-norm initial, final = 4.18298 0.000224177 Force max component initial, final = 4.03248 0.000174078 Final line search alpha, max atom move = 1 0.000174078 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78186 | 0.78186 | 0.78186 | 0.0 | 74.17 Neigh | 0.14037 | 0.14037 | 0.14037 | 0.0 | 13.32 Comm | 0.041601 | 0.041601 | 0.041601 | 0.0 | 3.95 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.06 Other | | 0.08949 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 Neighbor list builds = 154 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233350 -2307.4203 -2307.4203 225.07436 -102.28005 17.766431 759.73671 -2307.4203 0 1233400 -2307.4205 -2307.4205 -6.9410462 -15.770916 9.242202 -14.294424 -2307.4205 0 1233500 -2307.4205 -2307.4205 -9.1113361 -3.6716782 -24.813814 1.1514841 -2307.4205 0 1233600 -2307.4205 -2307.4205 -0.85984002 -0.87176613 -1.1014113 -0.60634259 -2307.4205 0 1233700 -2307.4205 -2307.4205 -0.2397099 0.15006294 -0.59341991 -0.27577273 -2307.4205 0 1233800 -2307.4205 -2307.4205 0.05774054 -0.39439333 0.032165981 0.53544897 -2307.4205 0 1233837 -2307.4205 -2307.4205 -0.026341582 0.14868847 -0.077688234 -0.15002498 -2307.4205 0 Loop time of 0.700662 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 = -2307.42027761 -2307.4204991 -2307.4204991 Force two-norm initial, final = 0.866283 0.000303433 Force max component initial, final = 0.823745 0.000162665 Final line search alpha, max atom move = 1 0.000162665 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54336 | 0.54336 | 0.54336 | 0.0 | 77.55 Neigh | 0.069275 | 0.069275 | 0.069275 | 0.0 | 9.89 Comm | 0.026724 | 0.026724 | 0.026724 | 0.0 | 3.81 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.06 Other | | 0.06079 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59415 ave 59415 max 59415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59415 Ave neighs/atom = 512.198 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 : 1233837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233837 -2307.5365 -2307.5365 -567.57106 215.66102 -69.463418 -1848.9108 -2307.5365 0 1233900 -2307.5377 -2307.5377 21.067415 119.15687 110.50156 -166.45619 -2307.5377 0 1234000 -2307.5377 -2307.5377 -0.00871347 9.2899805 -16.273563 6.9574424 -2307.5377 0 1234100 -2307.5377 -2307.5377 0.47014236 0.24938236 0.57085286 0.59019187 -2307.5377 0 1234195 -2307.5377 -2307.5377 0.011065044 -0.24632086 0.037446197 0.24206979 -2307.5377 0 Loop time of 0.56666 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 = -2307.53653977 -2307.5377209 -2307.5377209 Force two-norm initial, final = 2.09185 0.00048714 Force max component initial, final = 2.00472 0.000267065 Final line search alpha, max atom move = 1 0.000267065 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39978 | 0.39978 | 0.39978 | 0.0 | 70.55 Neigh | 0.098397 | 0.098397 | 0.098397 | 0.0 | 17.36 Comm | 0.022977 | 0.022977 | 0.022977 | 0.0 | 4.05 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.06 Other | | 0.04514 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234195 -2307.8164 -2307.8164 -1341.3067 554.88015 -106.82332 -4471.9769 -2307.8164 0 1234200 -2307.8208 -2307.8208 -1877.137 -923.37808 -1069.1773 -3638.8557 -2307.8208 0 1234300 -2307.8233 -2307.8233 20.396933 33.515448 19.712577 7.962774 -2307.8233 0 1234400 -2307.8234 -2307.8234 -1.9263582 0.11911243 -1.7423486 -4.1558384 -2307.8234 0 1234500 -2307.8234 -2307.8234 -1.3237115 -2.6350783 1.0904036 -2.4264598 -2307.8234 0 1234600 -2307.8234 -2307.8234 0.45467193 0.64776514 0.17371971 0.54253094 -2307.8234 0 1234700 -2307.8234 -2307.8234 -0.0015091201 0.036081774 -0.031956389 -0.0086527452 -2307.8234 0 1234800 -2307.8234 -2307.8234 -0.031450272 0.031822266 -0.12713584 0.00096276253 -2307.8234 0 1234900 -2307.8234 -2307.8234 -0.001681687 -0.0021238436 -0.00080119764 -0.0021200197 -2307.8234 0 1234940 -2307.8234 -2307.8234 0.010325344 0.021708096 0.02585002 -0.016582086 -2307.8234 0 Loop time of 1.15005 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 = -2307.81635113 -2307.82336415 -2307.82336415 Force two-norm initial, final = 5.06066 4.09258e-05 Force max component initial, final = 4.84861 2.80242e-05 Final line search alpha, max atom move = 1 2.80242e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83302 | 0.83302 | 0.83302 | 0.0 | 72.43 Neigh | 0.1786 | 0.1786 | 0.1786 | 0.0 | 15.53 Comm | 0.045255 | 0.045255 | 0.045255 | 0.0 | 3.94 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.06 Other | | 0.09235 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 196 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234940 -2308.2631 -2308.2631 -2223.396 662.87898 -258.78991 -7074.2771 -2308.2631 0 1235000 -2308.2802 -2308.2802 -298.08766 -386.38671 50.54387 -558.42015 -2308.2802 0 1235100 -2308.2809 -2308.2809 -5.8762886 52.212189 -51.913691 -17.927363 -2308.2809 0 1235200 -2308.281 -2308.281 -1.6832427 -0.58738564 -4.0673728 -0.39496973 -2308.281 0 1235300 -2308.281 -2308.281 -0.40669409 -0.40519453 -0.23678931 -0.57809843 -2308.281 0 1235400 -2308.281 -2308.281 0.55958554 0.62514965 0.60750906 0.44609791 -2308.281 0 1235500 -2308.281 -2308.281 -0.011033765 0.032445831 -0.03923432 -0.026312806 -2308.281 0 1235600 -2308.281 -2308.281 -1.8914925e-05 -1.9046479e-05 -0.00011485034 7.7152041e-05 -2308.281 0 1235700 -2308.281 -2308.281 -2.6622424e-07 -9.5179791e-06 7.9894266e-06 7.2987983e-07 -2308.281 0 1235795 -2308.281 -2308.281 -5.1845318e-08 3.0338103e-09 -2.8903665e-08 -1.296661e-07 -2308.281 0 Loop time of 1.24715 on 1 procs for 855 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.2631311 -2308.28095237 -2308.28095237 Force two-norm initial, final = 7.98273 1.48783e-10 Force max component initial, final = 7.66918 1.4057e-10 Final line search alpha, max atom move = 1 1.4057e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95743 | 0.95743 | 0.95743 | 0.0 | 76.77 Neigh | 0.13585 | 0.13585 | 0.13585 | 0.0 | 10.89 Comm | 0.047175 | 0.047175 | 0.047175 | 0.0 | 3.78 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.06 Other | | 0.1058 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 149 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235795 -2308.8816 -2308.8816 -3043.1736 811.00005 -353.96047 -9586.5605 -2308.8816 0 1235800 -2308.9031 -2308.9031 -4087.8979 -2341.8181 -2939.4376 -6982.4381 -2308.9031 0 1235900 -2308.9147 -2308.9147 228.07032 144.27893 210.54818 329.38386 -2308.9147 0 1236000 -2308.915 -2308.915 -15.306939 -22.301902 -26.049452 2.4305376 -2308.915 0 1236100 -2308.915 -2308.915 -17.949402 -18.389795 -18.342088 -17.116323 -2308.915 0 1236200 -2308.915 -2308.915 0.58594215 1.2246259 -0.74619893 1.2793995 -2308.915 0 1236300 -2308.915 -2308.915 -0.013258175 -0.0080118274 -0.0091254665 -0.022637232 -2308.915 0 1236400 -2308.915 -2308.915 -0.00010315817 0.00015718365 0.00014165926 -0.00060831741 -2308.915 0 1236500 -2308.915 -2308.915 5.2485712e-07 3.8022818e-05 -3.8553561e-05 2.1053148e-06 -2308.915 0 1236600 -2308.915 -2308.915 -1.182175e-07 -7.8547072e-08 -1.8298622e-07 -9.3119213e-08 -2308.915 0 1236700 -2308.915 -2308.915 -9.9187188e-08 -7.5043136e-08 -3.3971822e-08 -1.8854661e-07 -2308.915 0 Loop time of 1.3584 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 = -2308.88163104 -2308.91504923 -2308.91504923 Force two-norm initial, final = 10.8112 2.3118e-10 Force max component initial, final = 10.3908 2.04363e-10 Final line search alpha, max atom move = 1 2.04363e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 74.37 Neigh | 0.18234 | 0.18234 | 0.18234 | 0.0 | 13.42 Comm | 0.052978 | 0.052978 | 0.052978 | 0.0 | 3.90 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.06 Other | | 0.1119 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 200 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236700 -2309.6776 -2309.6776 -3834.4581 987.2225 -472.91965 -12017.677 -2309.6776 0 1236800 -2309.7311 -2309.7311 -227.83604 -67.262806 -297.42658 -318.81873 -2309.7311 0 1236900 -2309.7312 -2309.7312 -2.2285599 20.237459 -3.202938 -23.7202 -2309.7312 0 1237000 -2309.7312 -2309.7312 -2.9850943 -5.0636083 -1.5161918 -2.3754828 -2309.7312 0 1237100 -2309.7312 -2309.7312 0.066717394 -1.6344528 0.15450928 1.6800957 -2309.7312 0 1237200 -2309.7312 -2309.7312 0.091921765 -0.12226094 0.012888193 0.38513805 -2309.7312 0 1237300 -2309.7312 -2309.7312 -0.07126066 -0.057726427 -0.06804647 -0.088009082 -2309.7312 0 1237400 -2309.7312 -2309.7312 0.047908687 0.099560726 0.13400992 -0.089844588 -2309.7312 0 1237500 -2309.7312 -2309.7312 0.00013109404 0.0003267609 -0.00017974927 0.0002462705 -2309.7312 0 1237600 -2309.7312 -2309.7312 6.0519797e-06 -8.9946177e-06 0.00012252879 -9.5378234e-05 -2309.7312 0 1237639 -2309.7312 -2309.7312 1.1155741e-07 5.1494538e-07 -8.7498952e-07 6.9471638e-07 -2309.7312 0 Loop time of 1.41768 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.67756174 -2309.7312272 -2309.7312272 Force two-norm initial, final = 13.5541 5.26911e-09 Force max component initial, final = 13.0224 1.14234e-09 Final line search alpha, max atom move = 1 1.14234e-09 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0478 | 1.0478 | 1.0478 | 0.0 | 73.91 Neigh | 0.197 | 0.197 | 0.197 | 0.0 | 13.90 Comm | 0.054974 | 0.054974 | 0.054974 | 0.0 | 3.88 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.06 Other | | 0.1169 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 216 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 : 1237639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237639 -2310.6551 -2310.6551 -4586.9279 1074.4065 -508.11197 -14327.078 -2310.6551 0 1237700 -2310.7312 -2310.7312 319.24881 -349.2751 -1158.2267 2465.2482 -2310.7312 0 1237800 -2310.7331 -2310.7331 30.3374 65.949562 -0.14499216 25.207631 -2310.7331 0 1237900 -2310.7331 -2310.7331 -2.130351 -3.4632346 3.9041401 -6.8319585 -2310.7331 0 1238000 -2310.7331 -2310.7331 -1.5946178 -6.6677106 0.032159058 1.8516982 -2310.7331 0 1238088 -2310.7331 -2310.7331 0.12232236 -0.22239326 -0.49448057 1.0838409 -2310.7331 0 Loop time of 0.778395 on 1 procs for 449 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.6550622 -2310.73314631 -2310.73314631 Force two-norm initial, final = 16.1521 0.00134018 Force max component initial, final = 15.5199 0.00117408 Final line search alpha, max atom move = 1 0.00117408 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50114 | 0.50114 | 0.50114 | 0.0 | 64.38 Neigh | 0.18749 | 0.18749 | 0.18749 | 0.0 | 24.09 Comm | 0.032912 | 0.032912 | 0.032912 | 0.0 | 4.23 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.05 Other | | 0.05638 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59517 ave 59517 max 59517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59517 Ave neighs/atom = 513.078 Neighbor list builds = 206 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238088 -2311.8158 -2311.8158 -5350.6817 1053.491 -636.65065 -16468.885 -2311.8158 0 1238100 -2311.8995 -2311.8995 -459.33526 172.90221 -580.75558 -970.15241 -2311.8995 0 1238200 -2311.92 -2311.92 -82.94709 -48.579012 -447.49133 247.22908 -2311.92 0 1238300 -2311.9212 -2311.9212 0.62142511 -2.379852 1.0950218 3.1491055 -2311.9212 0 1238400 -2311.9212 -2311.9212 -27.012639 -4.6050457 -58.773294 -17.659577 -2311.9212 0 1238500 -2311.9212 -2311.9212 -2.9667064 -3.1529959 -1.2098941 -4.5372293 -2311.9212 0 1238600 -2311.9212 -2311.9212 0.0809334 1.0375261 -1.3753204 0.58059449 -2311.9212 0 1238700 -2311.9212 -2311.9212 -0.020556991 -0.02072495 -0.021005872 -0.019940152 -2311.9212 0 1238800 -2311.9212 -2311.9212 -3.0911333e-06 1.4766785e-05 1.4592568e-05 -3.8632753e-05 -2311.9212 0 1238900 -2311.9212 -2311.9212 -2.0814906e-07 -1.3810227e-06 3.415812e-07 4.1499431e-07 -2311.9212 0 1238909 -2311.9212 -2311.9212 -1.2693396e-07 -1.2240733e-07 -1.6379722e-07 -9.4597319e-08 -2311.9212 0 Loop time of 1.34316 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 = -2311.8157556 -2311.92119682 -2311.92119682 Force two-norm initial, final = 18.56 3.40239e-10 Force max component initial, final = 17.833 1.77294e-10 Final line search alpha, max atom move = 1 1.77294e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91635 | 0.91635 | 0.91635 | 0.0 | 68.22 Neigh | 0.26755 | 0.26755 | 0.26755 | 0.0 | 19.92 Comm | 0.055051 | 0.055051 | 0.055051 | 0.0 | 4.10 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.05 Other | | 0.1033 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 292 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238909 -2313.1491 -2313.1491 -6026.5192 953.80295 -611.57361 -18421.787 -2313.1491 0 1239000 -2313.2804 -2313.2804 58.939339 85.528803 44.895512 46.393703 -2313.2804 0 1239100 -2313.2818 -2313.2818 0.11535698 -26.818556 4.0442891 23.120338 -2313.2818 0 1239200 -2313.2818 -2313.2818 -5.4665458 -8.9447367 0.10274161 -7.5576425 -2313.2818 0 1239300 -2313.2818 -2313.2818 -8.7775958 -14.025363 -18.650304 6.3428802 -2313.2818 0 1239400 -2313.2818 -2313.2818 -8.6707097 -17.106023 -11.686308 2.7802021 -2313.2818 0 1239500 -2313.2818 -2313.2818 -0.043435666 -0.028091419 -0.15355941 0.051343832 -2313.2818 0 1239600 -2313.2818 -2313.2818 -0.026825594 0.0096857741 -0.086590326 -0.0035722289 -2313.2818 0 1239700 -2313.2818 -2313.2818 8.7295083e-05 0.00012217205 9.3583683e-05 4.6129517e-05 -2313.2818 0 1239800 -2313.2818 -2313.2818 7.0206465e-05 -1.1917491e-05 0.00010321469 0.0001193222 -2313.2818 0 1239835 -2313.2818 -2313.2818 -2.4385784e-06 8.4707513e-06 1.7012901e-06 -1.7487777e-05 -2313.2818 0 Loop time of 1.50579 on 1 procs for 926 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.14907913 -2313.2817968 -2313.2817968 Force two-norm initial, final = 20.7376 2.83772e-08 Force max component initial, final = 19.9386 1.89283e-08 Final line search alpha, max atom move = 1 1.89283e-08 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 70.09 Neigh | 0.27268 | 0.27268 | 0.27268 | 0.0 | 18.11 Comm | 0.060609 | 0.060609 | 0.060609 | 0.0 | 4.03 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.05 Other | | 0.1162 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 300 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239835 -2314.6221 -2314.6221 -6422.8218 698.90318 -548.23829 -19419.13 -2314.6221 0 1239900 -2314.7719 -2314.7719 7.2494932 692.49391 -410.22988 -260.51555 -2314.7719 0 1240000 -2314.775 -2314.775 -106.51852 301.79802 -391.1475 -230.20608 -2314.775 0 1240100 -2314.7751 -2314.7751 -23.275335 9.9169324 -89.190858 9.4479203 -2314.7751 0 1240200 -2314.7751 -2314.7751 12.251207 -3.7243693 28.702719 11.775271 -2314.7751 0 1240300 -2314.7751 -2314.7751 -0.49923629 -0.90407569 -3.9947501 3.401117 -2314.7751 0 1240400 -2314.7751 -2314.7751 0.13136008 0.27822665 0.069154719 0.046698855 -2314.7751 0 1240500 -2314.7751 -2314.7751 0.022011394 -0.0042486729 -0.00086129279 0.071144149 -2314.7751 0 1240600 -2314.7751 -2314.7751 -0.00037700035 3.7180784e-05 -0.00093738339 -0.00023079844 -2314.7751 0 1240700 -2314.7751 -2314.7751 1.7910075e-07 3.2755721e-06 5.2099354e-07 -3.2592634e-06 -2314.7751 0 1240800 -2314.7751 -2314.7751 -6.6536225e-08 -8.0696474e-08 -2.1743376e-07 9.852156e-08 -2314.7751 0 1240805 -2314.7751 -2314.7751 9.6640451e-09 3.8145023e-08 4.6236981e-08 -5.5389869e-08 -2314.7751 0 Loop time of 1.50413 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.62214752 -2314.77514408 -2314.77514408 Force two-norm initial, final = 21.8695 1.15191e-10 Force max component initial, final = 21.0077 5.9924e-11 Final line search alpha, max atom move = 1 5.9924e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.087 | 1.087 | 1.087 | 0.0 | 72.27 Neigh | 0.23388 | 0.23388 | 0.23388 | 0.0 | 15.55 Comm | 0.059575 | 0.059575 | 0.059575 | 0.0 | 3.96 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.06 Other | | 0.1226 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 256 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240805 -2316.1636 -2316.1636 -6574.5522 288.47906 -401.62999 -19610.506 -2316.1636 0 1240900 -2316.3211 -2316.3211 -84.527483 -203.6586 -142.30992 92.386072 -2316.3211 0 1241000 -2316.3226 -2316.3226 -30.116754 21.415527 -55.414896 -56.350893 -2316.3226 0 1241100 -2316.3226 -2316.3226 -122.02755 1.0225922 -82.639409 -284.46584 -2316.3226 0 1241200 -2316.3226 -2316.3226 0.31655448 -0.57463657 -0.14337707 1.6676771 -2316.3226 0 1241300 -2316.3226 -2316.3226 2.2856638 1.6758293 3.1467867 2.0343753 -2316.3226 0 1241400 -2316.3226 -2316.3226 -0.80866941 -0.90594241 -0.92997879 -0.59008703 -2316.3226 0 1241500 -2316.3226 -2316.3226 -0.13159053 -0.30686668 -0.23168772 0.14378281 -2316.3226 0 1241600 -2316.3226 -2316.3226 0.030612413 0.058522508 -0.0033027825 0.036617512 -2316.3226 0 1241700 -2316.3226 -2316.3226 -0.0079914452 0.030386595 -0.026284078 -0.028076853 -2316.3226 0 1241786 -2316.3226 -2316.3226 -0.00035292006 0.0037050274 -0.00029241558 -0.004471372 -2316.3226 0 Loop time of 1.47975 on 1 procs for 981 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.16356869 -2316.32263294 -2316.32263294 Force two-norm initial, final = 22.083 1.21907e-05 Force max component initial, final = 21.2039 4.83499e-06 Final line search alpha, max atom move = 1 4.83499e-06 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.101 | 1.101 | 1.101 | 0.0 | 74.41 Neigh | 0.19934 | 0.19934 | 0.19934 | 0.0 | 13.47 Comm | 0.057244 | 0.057244 | 0.057244 | 0.0 | 3.87 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.06 Other | | 0.1211 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 220 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241786 -2317.6519 -2317.6519 -6188.8028 -231.05202 -71.322628 -18264.034 -2317.6519 0 1241800 -2317.7636 -2317.7636 710.2798 4104.6896 -1448.1761 -525.67403 -2317.7636 0 1241900 -2317.7905 -2317.7905 -320.44188 -703.2537 89.652622 -347.72455 -2317.7905 0 1242000 -2317.7913 -2317.7913 375.7721 362.8616 360.68792 403.76677 -2317.7913 0 1242100 -2317.7914 -2317.7914 -11.972209 -7.1076443 -6.0290021 -22.77998 -2317.7914 0 1242200 -2317.7914 -2317.7914 -0.91954318 -1.2300258 2.1810524 -3.7096562 -2317.7914 0 1242300 -2317.7914 -2317.7914 -1.115345 -3.4045741 -1.0496442 1.1081833 -2317.7914 0 1242400 -2317.7914 -2317.7914 -0.58675577 -0.59474345 -0.50761769 -0.65790618 -2317.7914 0 1242500 -2317.7914 -2317.7914 -0.35726725 -0.13947201 -0.79126659 -0.14106317 -2317.7914 0 1242600 -2317.7914 -2317.7914 -0.037743063 -0.062152097 0.056003989 -0.10708108 -2317.7914 0 1242700 -2317.7914 -2317.7914 -0.0096783997 -0.0068200369 -0.012700919 -0.0095142429 -2317.7914 0 1242781 -2317.7914 -2317.7914 0.0017635295 0.0026104799 0.0032382119 -0.00055810318 -2317.7914 0 Loop time of 1.56756 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.65185789 -2317.79137842 -2317.79137842 Force two-norm initial, final = 20.5771 9.60472e-06 Force max component initial, final = 19.7379 3.49805e-06 Final line search alpha, max atom move = 1 3.49805e-06 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1176 | 1.1176 | 1.1176 | 0.0 | 71.30 Neigh | 0.26279 | 0.26279 | 0.26279 | 0.0 | 16.76 Comm | 0.062067 | 0.062067 | 0.062067 | 0.0 | 3.96 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.05 Other | | 0.124 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 290 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242781 -2318.8993 -2318.8993 -5124.861 -985.15918 477.40057 -14866.824 -2318.8993 0 1242800 -2318.979 -2318.979 164.61904 1188.8018 -1751.3396 1056.3949 -2318.979 0 1242900 -2318.9902 -2318.9902 -184.53684 -68.586011 181.71531 -666.73982 -2318.9902 0 1243000 -2318.9913 -2318.9913 -29.64671 -36.733025 -58.91136 6.7042554 -2318.9913 0 1243100 -2318.9913 -2318.9913 6.7559767 -12.378337 8.3941984 24.252069 -2318.9913 0 1243200 -2318.9913 -2318.9913 -2.4170934 -4.042003 -1.6504866 -1.5587906 -2318.9913 0 1243300 -2318.9913 -2318.9913 3.2355849 1.7195647 3.6963893 4.2908006 -2318.9913 0 1243400 -2318.9913 -2318.9913 0.62974277 0.86150865 0.10284246 0.92487721 -2318.9913 0 1243500 -2318.9913 -2318.9913 -0.51773141 -0.64251446 -0.52693672 -0.38374304 -2318.9913 0 1243600 -2318.9913 -2318.9913 -0.037719535 0.0056442192 -0.10306449 -0.015738334 -2318.9913 0 1243700 -2318.9913 -2318.9913 -0.00028528618 -0.00097934301 -0.00042174477 0.00054522926 -2318.9913 0 1243800 -2318.9913 -2318.9913 0.00090894002 0.00066429243 0.0017986167 0.0002639109 -2318.9913 0 1243900 -2318.9913 -2318.9913 -7.3104459e-06 -1.182294e-05 7.6472028e-07 -1.0873118e-05 -2318.9913 0 1243956 -2318.9913 -2318.9913 -1.0132522e-07 -1.1226715e-07 -7.6156924e-08 -1.1555159e-07 -2318.9913 0 Loop time of 1.7368 on 1 procs for 1175 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.8993199 -2318.99130005 -2318.99130005 Force two-norm initial, final = 16.7977 2.11573e-10 Force max component initial, final = 16.0591 1.24829e-10 Final line search alpha, max atom move = 1 1.24829e-10 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3205 | 1.3205 | 1.3205 | 0.0 | 76.03 Neigh | 0.20382 | 0.20382 | 0.20382 | 0.0 | 11.74 Comm | 0.066075 | 0.066075 | 0.066075 | 0.0 | 3.80 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.06 Other | | 0.1451 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 224 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243956 -2319.683 -2319.683 -3172.1049 -1730.0804 1207.4379 -8993.6721 -2319.683 0 1244000 -2319.7143 -2319.7143 -135.87041 -374.97382 -33.295251 0.65783319 -2319.7143 0 1244100 -2319.7162 -2319.7162 -6.2921154 7.9710132 -16.635253 -10.212106 -2319.7162 0 1244200 -2319.7162 -2319.7162 -24.449853 -27.045812 -55.419342 9.1155956 -2319.7162 0 1244300 -2319.7162 -2319.7162 0.43863459 4.5361948 -1.2019306 -2.0183604 -2319.7162 0 1244400 -2319.7162 -2319.7162 -1.0152767 -1.215558 -0.95733195 -0.87294034 -2319.7162 0 1244500 -2319.7162 -2319.7162 -0.17170213 -0.21507435 -0.18894676 -0.11108529 -2319.7162 0 1244578 -2319.7162 -2319.7162 -0.022361047 -0.030663521 -0.017121007 -0.019298613 -2319.7162 0 Loop time of 0.977282 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.68296191 -2319.71620528 -2319.71620528 Force two-norm initial, final = 10.4009 5.42843e-05 Force max component initial, final = 9.71143 3.31037e-05 Final line search alpha, max atom move = 1 3.31037e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70054 | 0.70054 | 0.70054 | 0.0 | 71.68 Neigh | 0.15936 | 0.15936 | 0.15936 | 0.0 | 16.31 Comm | 0.038815 | 0.038815 | 0.038815 | 0.0 | 3.97 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.06 Other | | 0.0779 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 174 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244578 -2319.8392 -2319.8392 -667.92001 -2447.1094 2009.0078 -1565.6585 -2319.8392 0 1244600 -2319.8402 -2319.8402 -269.47291 -165.14948 -728.24216 84.972905 -2319.8402 0 1244700 -2319.8403 -2319.8403 17.493756 12.019788 -3.2199453 43.681427 -2319.8403 0 1244800 -2319.8403 -2319.8403 0.44018176 0.51338877 0.35343011 0.45372641 -2319.8403 0 1244900 -2319.8403 -2319.8403 -0.52470447 -0.63378675 -0.55317321 -0.38715345 -2319.8403 0 1244930 -2319.8403 -2319.8403 -0.5227762 -1.2015325 -0.62751677 0.26072071 -2319.8403 0 Loop time of 0.578404 on 1 procs for 352 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.83915176 -2319.84027644 -2319.84027644 Force two-norm initial, final = 3.84525 0.00150546 Force max component initial, final = 2.64185 0.00129722 Final line search alpha, max atom move = 1 0.00129722 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39449 | 0.39449 | 0.39449 | 0.0 | 68.20 Neigh | 0.11616 | 0.11616 | 0.11616 | 0.0 | 20.08 Comm | 0.023638 | 0.023638 | 0.023638 | 0.0 | 4.09 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.05 Other | | 0.04375 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244930 -2319.3813 -2319.3813 1993.767 -2862.2451 2749.5272 6094.0189 -2319.3813 0 1245000 -2319.3951 -2319.3951 27.367966 -39.48256 70.945915 50.640542 -2319.3951 0 1245100 -2319.3956 -2319.3956 23.039465 -19.445672 45.543185 43.020882 -2319.3956 0 1245200 -2319.3957 -2319.3957 -7.8781793 3.5369122 -12.258394 -14.913056 -2319.3957 0 1245300 -2319.3957 -2319.3957 0.14707737 -0.95113708 2.1768389 -0.78446973 -2319.3957 0 1245400 -2319.3957 -2319.3957 0.14541585 0.17921081 -0.09921361 0.35625036 -2319.3957 0 1245500 -2319.3957 -2319.3957 -0.17569465 -0.20656996 0.046041391 -0.36655537 -2319.3957 0 1245600 -2319.3957 -2319.3957 0.031143342 0.037161379 -0.024819584 0.08108823 -2319.3957 0 1245700 -2319.3957 -2319.3957 -0.00063927986 -0.00029552476 -0.00035265984 -0.001269655 -2319.3957 0 1245800 -2319.3957 -2319.3957 -0.00015552179 -0.00013788394 -0.00014979049 -0.00017889095 -2319.3957 0 1245900 -2319.3957 -2319.3957 -1.1591988e-06 -5.4291069e-07 -1.0370285e-06 -1.8976573e-06 -2319.3957 0 1245953 -2319.3957 -2319.3957 9.5733947e-09 -2.4078133e-09 1.209179e-08 1.9036207e-08 -2319.3957 0 Loop time of 1.52979 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.38133151 -2319.39565672 -2319.39565672 Force two-norm initial, final = 8.10189 7.7995e-11 Force max component initial, final = 6.57871 2.05493e-11 Final line search alpha, max atom move = 1 2.05493e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1483 | 1.1483 | 1.1483 | 0.0 | 75.07 Neigh | 0.19246 | 0.19246 | 0.19246 | 0.0 | 12.58 Comm | 0.059616 | 0.059616 | 0.059616 | 0.0 | 3.90 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.06 Other | | 0.1282 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 210 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245953 -2318.4936 -2318.4936 3994.1949 -3061.0553 3175.4507 11868.189 -2318.4936 0 1246000 -2318.5422 -2318.5422 -134.66463 -146.75517 -275.59522 18.356477 -2318.5422 0 1246100 -2318.5446 -2318.5446 232.77804 455.19424 198.78268 44.357185 -2318.5446 0 1246200 -2318.5448 -2318.5448 44.44717 52.908608 15.281489 65.151412 -2318.5448 0 1246300 -2318.5448 -2318.5448 7.3002402 7.9821701 4.5359341 9.3826163 -2318.5448 0 1246400 -2318.5448 -2318.5448 1.2388816 0.21684966 2.4334368 1.0663584 -2318.5448 0 1246500 -2318.5448 -2318.5448 -0.051600713 -0.20294776 -0.034413525 0.08255914 -2318.5448 0 1246600 -2318.5448 -2318.5448 -0.016048061 0.077049524 -0.0022212436 -0.12297246 -2318.5448 0 1246700 -2318.5448 -2318.5448 0.0097260671 0.009239938 0.082877229 -0.062938966 -2318.5448 0 1246800 -2318.5448 -2318.5448 3.6343579e-05 -0.00010317715 0.00014312551 6.9082383e-05 -2318.5448 0 1246900 -2318.5448 -2318.5448 2.8457478e-06 6.6146715e-07 6.0576022e-06 1.8181741e-06 -2318.5448 0 1246942 -2318.5448 -2318.5448 -3.2421445e-08 -5.248105e-08 -7.4035964e-08 2.9252681e-08 -2318.5448 0 Loop time of 1.48676 on 1 procs for 989 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.49359303 -2318.54476045 -2318.54476045 Force two-norm initial, final = 14.2152 1.43841e-10 Force max component initial, final = 12.8137 7.9945e-11 Final line search alpha, max atom move = 1 7.9945e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1031 | 1.1031 | 1.1031 | 0.0 | 74.19 Neigh | 0.19997 | 0.19997 | 0.19997 | 0.0 | 13.45 Comm | 0.058556 | 0.058556 | 0.058556 | 0.0 | 3.94 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.06 Other | | 0.1241 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 221 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246942 -2317.4121 -2317.4121 5220.9062 -2812.6321 3234.7817 15240.569 -2317.4121 0 1247000 -2317.4894 -2317.4894 372.24331 706.30844 -184.54525 594.96674 -2317.4894 0 1247100 -2317.4917 -2317.4917 -63.524621 38.739148 -108.75476 -120.55825 -2317.4917 0 1247200 -2317.4918 -2317.4918 -41.347413 -46.290714 -97.809821 20.058296 -2317.4918 0 1247300 -2317.4918 -2317.4918 2.28682 -2.6761276 -4.7171869 14.253775 -2317.4918 0 1247400 -2317.4918 -2317.4918 1.490928 1.7393599 1.3337872 1.3996369 -2317.4918 0 1247500 -2317.4918 -2317.4918 0.062362046 0.17917746 0.053492058 -0.045583381 -2317.4918 0 1247600 -2317.4918 -2317.4918 0.055309007 0.0010526019 0.14796828 0.016906141 -2317.4918 0 1247700 -2317.4918 -2317.4918 0.015650194 0.0036915636 0.02635118 0.016907839 -2317.4918 0 1247800 -2317.4918 -2317.4918 3.9983075e-05 -0.00013800547 -0.00027420494 0.00053215964 -2317.4918 0 1247900 -2317.4918 -2317.4918 6.3541182e-07 1.2037688e-06 2.6050335e-06 -1.9025668e-06 -2317.4918 0 1247901 -2317.4918 -2317.4918 1.8305724e-07 2.209607e-07 5.5725704e-09 3.2263844e-07 -2317.4918 0 Loop time of 1.47243 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.41207719 -2317.49180928 -2317.49180928 Force two-norm initial, final = 17.7909 6.66766e-10 Force max component initial, final = 16.4588 3.48406e-10 Final line search alpha, max atom move = 1 3.48406e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0697 | 1.0697 | 1.0697 | 0.0 | 72.65 Neigh | 0.22368 | 0.22368 | 0.22368 | 0.0 | 15.19 Comm | 0.057428 | 0.057428 | 0.057428 | 0.0 | 3.90 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.06 Other | | 0.1206 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 229 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247901 -2316.3133 -2316.3133 5473.0005 -2632.3865 2988.9173 16062.471 -2316.3133 0 1248000 -2316.3994 -2316.3994 61.808621 -130.27163 273.63502 42.062478 -2316.3994 0 1248100 -2316.3998 -2316.3998 12.220389 18.447849 -61.282656 79.495974 -2316.3998 0 1248200 -2316.3998 -2316.3998 43.168564 32.755106 16.747406 80.003179 -2316.3998 0 1248276 -2316.3999 -2316.3999 0.55383047 0.20625238 1.0094958 0.44574319 -2316.3999 0 Loop time of 0.718841 on 1 procs for 375 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.31327655 -2316.39985316 -2316.39985316 Force two-norm initial, final = 18.6005 0.00148993 Force max component initial, final = 17.352 0.00109084 Final line search alpha, max atom move = 1 0.00109084 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41857 | 0.41857 | 0.41857 | 0.0 | 58.23 Neigh | 0.22047 | 0.22047 | 0.22047 | 0.0 | 30.67 Comm | 0.032108 | 0.032108 | 0.032108 | 0.0 | 4.47 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.05 Other | | 0.04728 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59708 ave 59708 max 59708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59708 Ave neighs/atom = 514.724 Neighbor list builds = 243 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248276 -2315.3046 -2315.3046 5168.8046 -2371.3209 2603.4384 15274.296 -2315.3046 0 1248300 -2315.3744 -2315.3744 -1193.8745 -770.13724 -1501.4911 -1309.9952 -2315.3744 0 1248400 -2315.3813 -2315.3813 2.9272145 -19.159636 51.718413 -23.777133 -2315.3813 0 1248500 -2315.3813 -2315.3813 -3.4554134 -13.945786 3.0421311 0.53741453 -2315.3813 0 1248600 -2315.3813 -2315.3813 -1.2006866 1.8534244 -3.0531032 -2.4023812 -2315.3813 0 1248700 -2315.3813 -2315.3813 -2.6493508 -3.9060892 -4.5813048 0.53934165 -2315.3813 0 1248800 -2315.3813 -2315.3813 -0.063942421 0.11496494 -0.12692157 -0.17987064 -2315.3813 0 1248804 -2315.3813 -2315.3813 0.047657562 -0.359291 -0.22026538 0.72252907 -2315.3813 0 Loop time of 0.877478 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 = -2315.30461576 -2315.38131787 -2315.38131787 Force two-norm initial, final = 17.6081 0.00110204 Force max component initial, final = 16.5063 0.000780775 Final line search alpha, max atom move = 1 0.000780775 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58972 | 0.58972 | 0.58972 | 0.0 | 67.21 Neigh | 0.18513 | 0.18513 | 0.18513 | 0.0 | 21.10 Comm | 0.036229 | 0.036229 | 0.036229 | 0.0 | 4.13 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.05 Other | | 0.06583 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 203 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248804 -2314.4392 -2314.4392 4465.3129 -1960.4881 2167.5833 13188.844 -2314.4392 0 1248900 -2314.4965 -2314.4965 -306.67354 -39.360039 -930.91315 50.252554 -2314.4965 0 1249000 -2314.4972 -2314.4972 47.67535 96.974238 73.462338 -27.410525 -2314.4972 0 1249100 -2314.4972 -2314.4972 4.2940856 10.566389 0.71361207 1.6022553 -2314.4972 0 1249200 -2314.4972 -2314.4972 1.9373908 2.3939481 0.74043209 2.6777923 -2314.4972 0 1249300 -2314.4972 -2314.4972 0.027387594 0.05661363 0.00967008 0.015879071 -2314.4972 0 1249400 -2314.4972 -2314.4972 -0.06905018 -0.038042776 -0.084075087 -0.085032677 -2314.4972 0 1249500 -2314.4972 -2314.4972 -0.15238351 -0.23332639 0.037773143 -0.2615973 -2314.4972 0 1249534 -2314.4972 -2314.4972 -0.061954425 -0.092964744 -0.010986244 -0.081912286 -2314.4972 0 Loop time of 1.16277 on 1 procs for 730 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.43915269 -2314.49718083 -2314.49718083 Force two-norm initial, final = 15.183 0.000135494 Force max component initial, final = 14.2574 0.000100534 Final line search alpha, max atom move = 1 0.000100534 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81313 | 0.81313 | 0.81313 | 0.0 | 69.93 Neigh | 0.21111 | 0.21111 | 0.21111 | 0.0 | 18.16 Comm | 0.046998 | 0.046998 | 0.046998 | 0.0 | 4.04 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.05 Other | | 0.09081 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 233 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249534 -2313.7428 -2313.7428 3632.0004 -1527.0912 1695.6208 10727.472 -2313.7428 0 1249600 -2313.7799 -2313.7799 7.7579412 -163.19001 20.464245 165.99959 -2313.7799 0 1249700 -2313.7813 -2313.7813 3.9870483 7.1134578 -0.91948964 5.7671767 -2313.7813 0 1249800 -2313.7813 -2313.7813 3.4963288 10.855576 -1.1464288 0.77983935 -2313.7813 0 1249900 -2313.7813 -2313.7813 -0.54091532 0.42612592 -3.1226438 1.0737719 -2313.7813 0 1250000 -2313.7813 -2313.7813 0.15076305 1.1855014 -0.94825077 0.21503852 -2313.7813 0 1250100 -2313.7813 -2313.7813 -0.21695065 0.06920648 -0.46629619 -0.25376224 -2313.7813 0 1250200 -2313.7813 -2313.7813 0.13175658 -0.045899463 0.23323279 0.20793641 -2313.7813 0 1250300 -2313.7813 -2313.7813 -0.0063657091 -0.012219406 -0.018317622 0.0114399 -2313.7813 0 1250380 -2313.7813 -2313.7813 -0.0023131438 -0.0021627958 -0.0027594158 -0.0020172199 -2313.7813 0 Loop time of 1.30399 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.7428334 -2313.78133054 -2313.78133054 Force two-norm initial, final = 12.3233 4.40813e-06 Force max component initial, final = 11.6001 2.98455e-06 Final line search alpha, max atom move = 1 2.98455e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94216 | 0.94216 | 0.94216 | 0.0 | 72.25 Neigh | 0.20437 | 0.20437 | 0.20437 | 0.0 | 15.67 Comm | 0.051734 | 0.051734 | 0.051734 | 0.0 | 3.97 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.06 Other | | 0.1048 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 225 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250380 -2313.2265 -2313.2265 2718.592 -1130.1772 1256.0241 8029.9292 -2313.2265 0 1250400 -2313.2456 -2313.2456 -779.94505 -299.77323 230.0901 -2270.152 -2313.2456 0 1250500 -2313.248 -2313.248 78.37896 84.923839 210.28424 -60.071198 -2313.248 0 1250600 -2313.2481 -2313.2481 4.3413457 24.075681 -28.244426 17.192782 -2313.2481 0 1250700 -2313.2481 -2313.2481 -5.9971088 -3.8499845 5.5659913 -19.707333 -2313.2481 0 1250800 -2313.2481 -2313.2481 7.2226733 9.6707294 -5.977695 17.974986 -2313.2481 0 1250900 -2313.2481 -2313.2481 0.81654589 0.3520063 2.0550862 0.042545119 -2313.2481 0 1251000 -2313.2481 -2313.2481 -0.070957799 -0.15143991 -0.60396214 0.54252866 -2313.2481 0 1251100 -2313.2481 -2313.2481 -0.94374596 -1.6374562 -0.45202782 -0.74175384 -2313.2481 0 1251200 -2313.2481 -2313.2481 0.013622656 0.00079704469 0.0062434819 0.033827441 -2313.2481 0 1251300 -2313.2481 -2313.2481 4.5463068e-06 0.00010440009 -0.00013159377 4.0832602e-05 -2313.2481 0 1251308 -2313.2481 -2313.2481 -4.2256006e-08 -6.2545525e-06 -4.7877141e-06 1.0915499e-05 -2313.2481 0 Loop time of 1.45108 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.22653869 -2313.24809842 -2313.24809842 Force two-norm initial, final = 9.21382 2.65763e-08 Force max component initial, final = 8.6853 1.18063e-08 Final line search alpha, max atom move = 1 1.18063e-08 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0569 | 1.0569 | 1.0569 | 0.0 | 72.84 Neigh | 0.22182 | 0.22182 | 0.22182 | 0.0 | 15.29 Comm | 0.056395 | 0.056395 | 0.056395 | 0.0 | 3.89 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.05 Other | | 0.115 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59628 ave 59628 max 59628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59628 Ave neighs/atom = 514.034 Neighbor list builds = 245 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251308 -2312.8961 -2312.8961 1602.2029 -858.75871 726.95622 4938.4111 -2312.8961 0 1251400 -2312.9048 -2312.9048 -22.038608 -30.83135 -54.237289 18.952814 -2312.9048 0 1251500 -2312.9049 -2312.9049 2.4919787 -4.0545617 12.003953 -0.47345517 -2312.9049 0 1251600 -2312.9049 -2312.9049 -5.4296437 -7.2789051 -8.567288 -0.44273782 -2312.9049 0 1251700 -2312.9049 -2312.9049 0.6830552 0.56898864 -0.1695294 1.6497064 -2312.9049 0 1251800 -2312.9049 -2312.9049 0.45451471 -0.0068338648 0.91396567 0.45641233 -2312.9049 0 1251895 -2312.9049 -2312.9049 0.018765263 -0.13619138 0.11972024 0.07276693 -2312.9049 0 Loop time of 0.894566 on 1 procs for 587 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.89610821 -2312.90490303 -2312.90490303 Force two-norm initial, final = 5.70027 0.000315805 Force max component initial, final = 5.34249 0.000147356 Final line search alpha, max atom move = 1 0.000147356 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65376 | 0.65376 | 0.65376 | 0.0 | 73.08 Neigh | 0.13102 | 0.13102 | 0.13102 | 0.0 | 14.65 Comm | 0.035562 | 0.035562 | 0.035562 | 0.0 | 3.98 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.06 Other | | 0.07362 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 Neighbor list builds = 143 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251895 -2312.7523 -2312.7523 697.49467 -314.59908 314.44595 2092.6371 -2312.7523 0 1251900 -2312.7533 -2312.7533 -1757.1012 -1911.3097 -1163.7984 -2196.1954 -2312.7533 0 1252000 -2312.754 -2312.754 2.1075787 62.192566 -8.9117314 -46.958098 -2312.754 0 1252100 -2312.754 -2312.754 -4.9866997 -2.0389809 -1.689644 -11.231474 -2312.754 0 1252200 -2312.754 -2312.754 0.50490635 4.1686078 0.39124478 -3.0451335 -2312.754 0 1252300 -2312.754 -2312.754 0.043573354 0.24955784 -0.15631472 0.037476938 -2312.754 0 1252400 -2312.754 -2312.754 -0.0099092478 -0.008190678 -0.015802842 -0.0057342236 -2312.754 0 1252500 -2312.754 -2312.754 0.00068022014 -3.5570615e-05 0.0010306832 0.0010455479 -2312.754 0 1252600 -2312.754 -2312.754 -6.3815859e-08 -7.9556612e-07 -5.7876246e-07 1.182881e-06 -2312.754 0 1252619 -2312.754 -2312.754 1.2082742e-09 -9.6759949e-08 -4.9896381e-07 5.9934858e-07 -2312.754 0 Loop time of 1.06991 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 = -2312.75229342 -2312.75399672 -2312.75399672 Force two-norm initial, final = 2.41601 1.59658e-09 Force max component initial, final = 2.26413 6.48466e-10 Final line search alpha, max atom move = 1 6.48466e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80802 | 0.80802 | 0.80802 | 0.0 | 75.52 Neigh | 0.12883 | 0.12883 | 0.12883 | 0.0 | 12.04 Comm | 0.041593 | 0.041593 | 0.041593 | 0.0 | 3.89 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.06 Other | | 0.09068 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59568 ave 59568 max 59568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59568 Ave neighs/atom = 513.517 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252619 -2312.7938 -2312.7938 -239.23802 20.46781 -102.49882 -635.68304 -2312.7938 0 1252700 -2312.794 -2312.794 -2.0600785 -3.8078241 4.464083 -6.8364946 -2312.794 0 1252800 -2312.794 -2312.794 -0.059521009 -0.075400544 -0.27171219 0.16854971 -2312.794 0 1252900 -2312.794 -2312.794 -0.01131433 0.050526818 -0.15501807 0.070548268 -2312.794 0 1252963 -2312.794 -2312.794 0.0027305324 0.00067284121 -0.022624885 0.030143641 -2312.794 0 Loop time of 0.518119 on 1 procs for 344 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.7938375 -2312.79395764 -2312.79395764 Force two-norm initial, final = 0.718121 4.21612e-05 Force max component initial, final = 0.687814 3.26156e-05 Final line search alpha, max atom move = 1 3.26156e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37969 | 0.37969 | 0.37969 | 0.0 | 73.28 Neigh | 0.073794 | 0.073794 | 0.073794 | 0.0 | 14.24 Comm | 0.020771 | 0.020771 | 0.020771 | 0.0 | 4.01 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.06 Other | | 0.04348 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 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 : 1252963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252963 -2313.0221 -2313.0221 -979.80936 619.40436 -462.69299 -3096.1395 -2313.0221 0 1253000 -2313.0256 -2313.0256 12.727074 74.209179 -70.4308 34.402844 -2313.0256 0 1253100 -2313.0258 -2313.0258 -14.47077 -9.0163095 -32.097496 -2.2985053 -2313.0258 0 1253200 -2313.0258 -2313.0258 0.19957126 0.61950607 0.45409959 -0.47489187 -2313.0258 0 1253300 -2313.0258 -2313.0258 0.78358338 0.48095185 0.038943271 1.830855 -2313.0258 0 1253400 -2313.0258 -2313.0258 -0.0684201 -0.010143209 -0.084094225 -0.11102287 -2313.0258 0 1253500 -2313.0258 -2313.0258 -0.042930236 -0.12196912 -0.11863708 0.1118155 -2313.0258 0 1253600 -2313.0258 -2313.0258 0.0047372373 0.0031147649 -0.015850541 0.026947488 -2313.0258 0 1253700 -2313.0258 -2313.0258 -0.00098232208 0.0020528213 -0.0054696098 0.0004698223 -2313.0258 0 1253800 -2313.0258 -2313.0258 -3.431602e-06 -5.4121171e-07 3.8460134e-07 -1.0138196e-05 -2313.0258 0 1253852 -2313.0258 -2313.0258 9.4526208e-08 -2.4335909e-08 1.5488305e-07 1.5303148e-07 -2313.0258 0 Loop time of 1.24967 on 1 procs for 889 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 = -2313.0221019 -2313.02584497 -2313.02584497 Force two-norm initial, final = 3.59599 3.00217e-10 Force max component initial, final = 3.34999 1.67571e-10 Final line search alpha, max atom move = 1 1.67571e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97276 | 0.97276 | 0.97276 | 0.0 | 77.84 Neigh | 0.11845 | 0.11845 | 0.11845 | 0.0 | 9.48 Comm | 0.047523 | 0.047523 | 0.047523 | 0.0 | 3.80 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.06 Other | | 0.11 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253852 -2313.4357 -2313.4357 -1962.5492 905.41568 -880.90259 -5912.1608 -2313.4357 0 1253900 -2313.448 -2313.448 33.365247 -126.01877 155.63279 70.481715 -2313.448 0 1254000 -2313.4484 -2313.4484 -20.91875 -74.15278 -25.427004 36.823534 -2313.4484 0 1254100 -2313.4484 -2313.4484 14.014219 -0.61382862 26.74339 15.913096 -2313.4484 0 1254200 -2313.4484 -2313.4484 -8.1992382 -13.38893 -10.239306 -0.96947799 -2313.4484 0 1254300 -2313.4484 -2313.4484 -0.012918576 0.82033703 -0.73380065 -0.12529211 -2313.4484 0 1254400 -2313.4484 -2313.4484 -0.27512862 0.10486115 -0.98941868 0.059171676 -2313.4484 0 1254483 -2313.4484 -2313.4484 0.10581261 0.14357023 0.14949762 0.024369969 -2313.4484 0 Loop time of 0.954012 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 = -2313.43566202 -2313.44844801 -2313.44844801 Force two-norm initial, final = 6.78917 0.000238412 Force max component initial, final = 6.39641 0.000161721 Final line search alpha, max atom move = 1 0.000161721 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69179 | 0.69179 | 0.69179 | 0.0 | 72.51 Neigh | 0.1452 | 0.1452 | 0.1452 | 0.0 | 15.22 Comm | 0.038158 | 0.038158 | 0.038158 | 0.0 | 4.00 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.06 Other | | 0.07817 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 162 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254483 -2314.0321 -2314.0321 -2793.3606 1178.4012 -1232.7414 -8325.7415 -2314.0321 0 1254500 -2314.0545 -2314.0545 1252.336 1732.8991 -296.16711 2320.276 -2314.0545 0 1254600 -2314.0581 -2314.0581 17.526133 61.255062 -25.781951 17.105286 -2314.0581 0 1254700 -2314.0582 -2314.0582 -2.3437979 -6.7008566 -6.8250627 6.4945255 -2314.0582 0 1254800 -2314.0582 -2314.0582 0.74614061 -5.1760794 -0.59427735 8.0087786 -2314.0582 0 1254900 -2314.0582 -2314.0582 0.74227178 0.34109208 1.1387025 0.74702078 -2314.0582 0 1255000 -2314.0582 -2314.0582 -0.34671716 1.030249 -1.0501706 -1.0202299 -2314.0582 0 1255100 -2314.0582 -2314.0582 -0.034201907 -0.052717694 0.081457524 -0.13134555 -2314.0582 0 1255200 -2314.0582 -2314.0582 0.00038516761 0.00099812508 0.0010509262 -0.00089354842 -2314.0582 0 1255300 -2314.0582 -2314.0582 -2.9016224e-06 -1.1976646e-06 -4.9078878e-06 -2.5993148e-06 -2314.0582 0 1255399 -2314.0582 -2314.0582 -7.1805453e-09 2.3714859e-08 -1.3912609e-07 9.3869594e-08 -2314.0582 0 Loop time of 1.32686 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.03209384 -2314.05822589 -2314.05822589 Force two-norm initial, final = 9.55097 2.36933e-10 Force max component initial, final = 9.00635 1.5047e-10 Final line search alpha, max atom move = 1 1.5047e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0012 | 1.0012 | 1.0012 | 0.0 | 75.45 Neigh | 0.15997 | 0.15997 | 0.15997 | 0.0 | 12.06 Comm | 0.051673 | 0.051673 | 0.051673 | 0.0 | 3.89 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.06 Other | | 0.1131 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 178 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255399 -2314.8037 -2314.8037 -3550.3612 1537.5455 -1608.5174 -10580.112 -2314.8037 0 1255400 -2314.8057 -2314.8057 1694.606 2942.2753 1821.7579 319.78484 -2314.8057 0 1255500 -2314.8462 -2314.8462 42.650723 25.16751 77.423191 25.361469 -2314.8462 0 1255600 -2314.8465 -2314.8465 -30.475647 -48.345223 -9.9985415 -33.083175 -2314.8465 0 1255700 -2314.8465 -2314.8465 -2.4986374 -4.8650933 0.73211939 -3.3629383 -2314.8465 0 1255800 -2314.8465 -2314.8465 -0.3686068 -0.21589433 -0.78588843 -0.10403764 -2314.8465 0 1255900 -2314.8465 -2314.8465 0.45804169 -0.14844184 0.61119447 0.91137245 -2314.8465 0 1256000 -2314.8465 -2314.8465 -0.0038516321 0.099726982 0.11116938 -0.22245126 -2314.8465 0 1256100 -2314.8465 -2314.8465 0.053405144 0.063365303 0.014529156 0.082320974 -2314.8465 0 1256200 -2314.8465 -2314.8465 -0.0038148662 -0.0049413568 -0.0044744472 -0.0020287945 -2314.8465 0 1256300 -2314.8465 -2314.8465 5.490513e-05 0.00024294042 -0.00022194864 0.00014372362 -2314.8465 0 1256400 -2314.8465 -2314.8465 2.0274004e-06 0.00011247258 3.5378763e-05 -0.00014176914 -2314.8465 0 1256407 -2314.8465 -2314.8465 -4.1325044e-06 3.1016072e-05 -6.6420341e-05 2.3006756e-05 -2314.8465 0 Loop time of 1.46393 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.80367477 -2314.84651536 -2314.84651536 Force two-norm initial, final = 12.1484 9.81143e-08 Force max component initial, final = 11.4426 7.18177e-08 Final line search alpha, max atom move = 1 7.18177e-08 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1036 | 1.1036 | 1.1036 | 0.0 | 75.39 Neigh | 0.17737 | 0.17737 | 0.17737 | 0.0 | 12.12 Comm | 0.05705 | 0.05705 | 0.05705 | 0.0 | 3.90 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.05 Other | | 0.1249 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 197 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256407 -2315.7318 -2315.7318 -4201.7413 1873.1051 -2040.5195 -12437.81 -2315.7318 0 1256500 -2315.7912 -2315.7912 -133.12122 -775.9473 151.20992 225.37371 -2315.7912 0 1256600 -2315.7922 -2315.7922 -2.4064386 -13.012526 0.591029 5.202181 -2315.7922 0 1256700 -2315.7922 -2315.7922 -1.6838512 -1.2551096 -0.357607 -3.4388369 -2315.7922 0 1256800 -2315.7922 -2315.7922 -4.2866051 -6.1147291 -2.0794109 -4.6656752 -2315.7922 0 1256900 -2315.7922 -2315.7922 2.7422981 5.0669342 2.3748852 0.785075 -2315.7922 0 1257000 -2315.7922 -2315.7922 -0.6927822 -0.72263121 0.27108968 -1.6268051 -2315.7922 0 1257029 -2315.7922 -2315.7922 -0.39574861 -0.21894506 -0.31164057 -0.6566602 -2315.7922 0 Loop time of 1.00277 on 1 procs for 622 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.73175118 -2315.79216367 -2315.79216367 Force two-norm initial, final = 14.318 0.000891879 Force max component initial, final = 13.4481 0.000710023 Final line search alpha, max atom move = 1 0.000710023 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68199 | 0.68199 | 0.68199 | 0.0 | 68.01 Neigh | 0.20105 | 0.20105 | 0.20105 | 0.0 | 20.05 Comm | 0.04144 | 0.04144 | 0.04144 | 0.0 | 4.13 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.05 Other | | 0.07765 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 224 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257029 -2316.7774 -2316.7774 -4734.1136 2099.3896 -2403.9222 -13897.808 -2316.7774 0 1257100 -2316.8504 -2316.8504 -374.8356 -25.453348 -1212.9831 113.92968 -2316.8504 0 1257200 -2316.8524 -2316.8524 61.254427 17.846344 142.86125 23.055687 -2316.8524 0 1257300 -2316.8525 -2316.8525 1.514707 -7.5940283 3.5304987 8.6076507 -2316.8525 0 1257400 -2316.8525 -2316.8525 -0.91138046 -2.7902204 0.1966874 -0.14060833 -2316.8525 0 1257500 -2316.8525 -2316.8525 -0.6715902 -1.9327749 -0.23501503 0.15301931 -2316.8525 0 1257600 -2316.8525 -2316.8525 -0.9259071 -0.44140302 -0.14828055 -2.1880377 -2316.8525 0 1257651 -2316.8525 -2316.8525 0.61615411 0.83729297 0.1829146 0.82825475 -2316.8525 0 Loop time of 1.06194 on 1 procs for 622 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.77740138 -2316.85250872 -2316.85250872 Force two-norm initial, final = 16.0072 0.00149529 Force max component initial, final = 15.022 0.000904607 Final line search alpha, max atom move = 1 0.000904607 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68257 | 0.68257 | 0.68257 | 0.0 | 64.28 Neigh | 0.25408 | 0.25408 | 0.25408 | 0.0 | 23.93 Comm | 0.045942 | 0.045942 | 0.045942 | 0.0 | 4.33 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.05 Other | | 0.07867 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 282 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257651 -2317.8696 -2317.8696 -4720.1571 2393.6462 -2671.8506 -13882.267 -2317.8696 0 1257700 -2317.9436 -2317.9436 -117.01381 -70.941684 -112.07574 -168.02399 -2317.9436 0 1257800 -2317.9477 -2317.9477 -419.67271 -478.931 -254.56899 -525.51816 -2317.9477 0 1257900 -2317.9477 -2317.9477 -62.4516 -92.979188 -37.462376 -56.913237 -2317.9477 0 1258000 -2317.9478 -2317.9478 -2.4083643 13.067394 2.0489789 -22.341466 -2317.9478 0 1258100 -2317.9478 -2317.9478 3.9025326 6.2008233 -0.54577418 6.0525488 -2317.9478 0 1258200 -2317.9478 -2317.9478 -0.034061744 0.049775599 -0.06765079 -0.084310042 -2317.9478 0 1258300 -2317.9478 -2317.9478 0.016605924 -0.052373562 0.29630545 -0.19411411 -2317.9478 0 1258400 -2317.9478 -2317.9478 2.618571e-05 -0.0015556453 -0.00096861092 0.0026028133 -2317.9478 0 1258479 -2317.9478 -2317.9478 -2.1198634e-06 -3.7315335e-06 7.9641475e-07 -3.4244715e-06 -2317.9478 0 Loop time of 1.28158 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 = -2317.86957839 -2317.94775726 -2317.94775726 Force two-norm initial, final = 16.1133 1.14017e-08 Force max component initial, final = 15 4.03002e-09 Final line search alpha, max atom move = 1 4.03002e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9073 | 0.9073 | 0.9073 | 0.0 | 70.80 Neigh | 0.21672 | 0.21672 | 0.21672 | 0.0 | 16.91 Comm | 0.052775 | 0.052775 | 0.052775 | 0.0 | 4.12 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.06 Other | | 0.1039 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 240 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258479 -2318.8791 -2318.8791 -4269.8806 2567.4491 -2824.8913 -12552.2 -2318.8791 0 1258500 -2318.9356 -2318.9356 -424.54665 1187.2846 1424.7396 -3885.6641 -2318.9356 0 1258600 -2318.9442 -2318.9442 -335.23341 470.25742 -911.01692 -564.94072 -2318.9442 0 1258700 -2318.9444 -2318.9444 6.1336026 8.8285061 -1.4283271 11.000629 -2318.9444 0 1258800 -2318.9444 -2318.9444 3.2542666 -16.547457 -21.499318 47.809575 -2318.9444 0 1258900 -2318.9444 -2318.9444 -1.8449347 4.3833302 -2.7049776 -7.2131567 -2318.9444 0 1259000 -2318.9444 -2318.9444 1.0127509 2.0621764 0.97019529 0.0058808937 -2318.9444 0 1259100 -2318.9444 -2318.9444 -0.25074786 -0.24711632 0.47363409 -0.97876135 -2318.9444 0 1259200 -2318.9444 -2318.9444 0.014326015 -0.036712534 0.090529565 -0.010838986 -2318.9444 0 1259300 -2318.9444 -2318.9444 1.033813e-06 -0.00020780776 2.4268408e-05 0.00018664079 -2318.9444 0 1259400 -2318.9444 -2318.9444 -9.4908516e-07 -1.22361e-06 -1.9320374e-07 -1.4304417e-06 -2318.9444 0 1259427 -2318.9444 -2318.9444 5.084131e-07 1.8121242e-07 8.5649276e-07 4.8753414e-07 -2318.9444 0 Loop time of 1.39758 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.87905035 -2318.94439416 -2318.94439416 Force two-norm initial, final = 14.7374 1.09524e-09 Force max component initial, final = 13.5582 9.24954e-10 Final line search alpha, max atom move = 1 9.24954e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0286 | 1.0286 | 1.0286 | 0.0 | 73.60 Neigh | 0.19294 | 0.19294 | 0.19294 | 0.0 | 13.81 Comm | 0.056304 | 0.056304 | 0.056304 | 0.0 | 4.03 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.05 Other | | 0.1188 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 216 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259427 -2319.6237 -2319.6237 -3084.4197 2607.2622 -2777.2835 -9083.2379 -2319.6237 0 1259500 -2319.6565 -2319.6565 -3.0852341 27.39443 -22.762415 -13.887717 -2319.6565 0 1259600 -2319.6576 -2319.6576 -27.863192 -18.016982 -105.03477 39.462173 -2319.6576 0 1259700 -2319.6576 -2319.6576 1.3925836 -20.566091 14.791894 9.9519473 -2319.6576 0 1259800 -2319.6576 -2319.6576 0.36485449 0.92623338 0.92951672 -0.76118663 -2319.6576 0 1259900 -2319.6576 -2319.6576 0.21495227 -5.8020991 4.4837401 1.9632158 -2319.6576 0 1260000 -2319.6576 -2319.6576 0.060844774 0.023093097 0.051251357 0.10818987 -2319.6576 0 1260080 -2319.6576 -2319.6576 7.8211685e-05 -0.00024358861 -0.00012714369 0.00060536736 -2319.6576 0 Loop time of 1.01674 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.62369873 -2319.65764243 -2319.65764243 Force two-norm initial, final = 11.0384 1.18871e-06 Force max component initial, final = 9.80824 6.53725e-07 Final line search alpha, max atom move = 1 6.53725e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71088 | 0.71088 | 0.71088 | 0.0 | 69.92 Neigh | 0.18244 | 0.18244 | 0.18244 | 0.0 | 17.94 Comm | 0.041579 | 0.041579 | 0.041579 | 0.0 | 4.09 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.05 Other | | 0.08117 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 204 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260080 -2319.884 -2319.884 -982.73389 2564.2689 -2409.9071 -3102.5635 -2319.884 0 1260100 -2319.8877 -2319.8877 365.68065 -187.83011 699.39871 585.47334 -2319.8877 0 1260200 -2319.8881 -2319.8881 -1.6956092 -17.720423 -14.465231 27.098827 -2319.8881 0 1260300 -2319.8882 -2319.8882 2.5175761 2.9188906 2.1940456 2.4397922 -2319.8882 0 1260400 -2319.8882 -2319.8882 0.40243593 1.8130936 -0.30523038 -0.3005554 -2319.8882 0 1260500 -2319.8882 -2319.8882 0.21451569 -1.7892724 3.3821875 -0.94936809 -2319.8882 0 1260600 -2319.8882 -2319.8882 -0.015174842 -0.018626492 -0.02011127 -0.006786764 -2319.8882 0 1260700 -2319.8882 -2319.8882 9.3343994e-05 0.0015623326 0.0011891002 -0.0024714008 -2319.8882 0 1260800 -2319.8882 -2319.8882 -1.0145742e-05 -1.9127808e-05 -2.1822261e-06 -9.1271912e-06 -2319.8882 0 1260900 -2319.8882 -2319.8882 2.7618305e-08 -1.2155077e-07 2.5991299e-07 -5.5507309e-08 -2319.8882 0 1260993 -2319.8882 -2319.8882 7.1501578e-09 2.1796341e-08 -9.0126421e-09 8.6667744e-09 -2319.8882 0 Loop time of 1.29972 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.88397466 -2319.88815952 -2319.88815952 Force two-norm initial, final = 5.16593 5.87859e-11 Force max component initial, final = 3.34951 2.35264e-11 Final line search alpha, max atom move = 1 2.35264e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99481 | 0.99481 | 0.99481 | 0.0 | 76.54 Neigh | 0.14079 | 0.14079 | 0.14079 | 0.0 | 10.83 Comm | 0.050116 | 0.050116 | 0.050116 | 0.0 | 3.86 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.06 Other | | 0.1131 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 156 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260993 -2319.5069 -2319.5069 1790.0808 2295.5358 -1806.9389 4881.6455 -2319.5069 0 1261000 -2319.513 -2319.513 -313.56539 -447.18413 -303.18304 -190.32899 -2319.513 0 1261100 -2319.5158 -2319.5158 23.293358 76.899841 -19.201561 12.181794 -2319.5158 0 1261200 -2319.5159 -2319.5159 31.389967 56.56867 6.6782195 30.923012 -2319.5159 0 1261300 -2319.5159 -2319.5159 -3.7070867 -2.4187739 -5.2976532 -3.404833 -2319.5159 0 1261329 -2319.5159 -2319.5159 0.73940438 0.71703068 0.40137087 1.0998116 -2319.5159 0 Loop time of 0.616281 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.50691366 -2319.51585215 -2319.51585215 Force two-norm initial, final = 6.34216 0.00166691 Force max component initial, final = 5.26986 0.00118725 Final line search alpha, max atom move = 1 0.00118725 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36569 | 0.36569 | 0.36569 | 0.0 | 59.34 Neigh | 0.18038 | 0.18038 | 0.18038 | 0.0 | 29.27 Comm | 0.027578 | 0.027578 | 0.027578 | 0.0 | 4.47 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.05 Other | | 0.04224 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 202 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261329 -2318.5158 -2318.5158 4541.7039 1632.3052 -1033.0782 13025.885 -2318.5158 0 1261400 -2318.5749 -2318.5749 73.195938 6.7451116 119.25104 93.591664 -2318.5749 0 1261500 -2318.5761 -2318.5761 56.860854 144.01592 43.845249 -17.278611 -2318.5761 0 1261600 -2318.5762 -2318.5762 11.597275 12.562403 24.841842 -2.6124193 -2318.5762 0 1261700 -2318.5762 -2318.5762 2.2269023 2.2476471 2.0403351 2.3927246 -2318.5762 0 1261800 -2318.5762 -2318.5762 -0.012599825 0.013839458 0.075184608 -0.12682354 -2318.5762 0 1261852 -2318.5762 -2318.5762 0.069006096 0.11514064 0.069082895 0.02279475 -2318.5762 0 Loop time of 0.869147 on 1 procs for 523 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.51583962 -2318.57617375 -2318.57617375 Force two-norm initial, final = 14.8404 0.000151368 Force max component initial, final = 14.0633 0.00012435 Final line search alpha, max atom move = 1 0.00012435 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56945 | 0.56945 | 0.56945 | 0.0 | 65.52 Neigh | 0.19686 | 0.19686 | 0.19686 | 0.0 | 22.65 Comm | 0.036964 | 0.036964 | 0.036964 | 0.0 | 4.25 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.05 Other | | 0.06534 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 220 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261852 -2317.1101 -2317.1101 6731.7126 912.16444 -210.96843 19493.942 -2317.1101 0 1261900 -2317.2346 -2317.2346 149.99538 -96.13382 800.81008 -254.69013 -2317.2346 0 1262000 -2317.2386 -2317.2386 133.52944 -699.0554 378.83913 720.80459 -2317.2386 0 1262100 -2317.2388 -2317.2388 5.8536875 3.7570865 9.1076761 4.6962999 -2317.2388 0 1262200 -2317.2388 -2317.2388 -7.9209109 -6.1146565 -11.553532 -6.0945445 -2317.2388 0 1262300 -2317.2388 -2317.2388 -0.0028840843 -0.020058941 -0.018731442 0.030138129 -2317.2388 0 1262400 -2317.2388 -2317.2388 -7.8860298e-05 2.8332627e-05 3.4203277e-05 -0.0002991168 -2317.2388 0 1262500 -2317.2388 -2317.2388 -0.00014161914 -0.00011985322 -0.00016500762 -0.00013999657 -2317.2388 0 1262526 -2317.2388 -2317.2388 3.7716267e-06 4.1468418e-06 6.0605203e-06 1.1075181e-06 -2317.2388 0 Loop time of 1.04042 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 = -2317.11008567 -2317.23875796 -2317.23875796 Force two-norm initial, final = 22.0026 8.62469e-09 Force max component initial, final = 21.0523 6.5476e-09 Final line search alpha, max atom move = 1 6.5476e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73174 | 0.73174 | 0.73174 | 0.0 | 70.33 Neigh | 0.1816 | 0.1816 | 0.1816 | 0.0 | 17.45 Comm | 0.042815 | 0.042815 | 0.042815 | 0.0 | 4.12 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.06 Other | | 0.08354 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 202 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262526 -2315.5415 -2315.5415 7745.8655 -90.545975 298.98717 23029.155 -2315.5415 0 1262600 -2315.7102 -2315.7102 -260.33607 239.84841 -1086.9027 66.046061 -2315.7102 0 1262700 -2315.7141 -2315.7141 31.821821 10.232132 18.348099 66.885233 -2315.7141 0 1262800 -2315.7142 -2315.7142 -1.5732754 -2.6031924 -1.8815551 -0.23507868 -2315.7142 0 1262900 -2315.7142 -2315.7142 4.5860218 5.1767841 2.0572865 6.5239947 -2315.7142 0 1263000 -2315.7142 -2315.7142 -0.86896539 -1.6004478 -1.7927234 0.78627504 -2315.7142 0 1263100 -2315.7142 -2315.7142 -0.080017646 0.63627715 -0.75371814 -0.12261195 -2315.7142 0 1263200 -2315.7142 -2315.7142 -0.10954026 -0.34408225 0.48891051 -0.47344903 -2315.7142 0 1263300 -2315.7142 -2315.7142 0.06960938 -0.17896052 0.14093473 0.24685393 -2315.7142 0 1263400 -2315.7142 -2315.7142 0.00080962953 -0.00027442792 0.00046861989 0.0022346966 -2315.7142 0 1263500 -2315.7142 -2315.7142 3.8879017e-05 -5.5994991e-05 0.00013850117 3.4130868e-05 -2315.7142 0 1263600 -2315.7142 -2315.7142 -1.1650855e-07 4.9687672e-07 4.280248e-06 -5.1266503e-06 -2315.7142 0 1263670 -2315.7142 -2315.7142 1.803195e-08 -2.3075402e-08 4.9494381e-08 2.7676869e-08 -2315.7142 0 Loop time of 1.69792 on 1 procs for 1144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.54145192 -2315.7142129 -2315.7142129 Force two-norm initial, final = 25.9598 1.37598e-10 Force max component initial, final = 24.8804 5.34965e-11 Final line search alpha, max atom move = 1 5.34965e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2419 | 1.2419 | 1.2419 | 0.0 | 73.14 Neigh | 0.24224 | 0.24224 | 0.24224 | 0.0 | 14.27 Comm | 0.068749 | 0.068749 | 0.068749 | 0.0 | 4.05 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.06 Other | | 0.1438 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 271 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263670 -2313.9898 -2313.9898 8041.8297 -583.93414 593.88496 24115.538 -2313.9898 0 1263700 -2314.1579 -2314.1579 336.61127 807.73505 458.23952 -256.14075 -2314.1579 0 1263800 -2314.1727 -2314.1727 123.43488 73.530118 197.46551 99.309024 -2314.1727 0 1263900 -2314.1731 -2314.1731 -4.6069346 -6.4397268 -10.015082 2.6340053 -2314.1731 0 1264000 -2314.1732 -2314.1732 33.169981 -15.943579 111.86661 3.5869122 -2314.1732 0 1264100 -2314.1732 -2314.1732 2.5760758 6.1708388 -1.6018169 3.1592055 -2314.1732 0 1264200 -2314.1732 -2314.1732 0.037181484 -1.0155907 0.33991383 0.78722131 -2314.1732 0 1264300 -2314.1732 -2314.1732 -0.56234381 -0.74043707 -0.75348088 -0.19311349 -2314.1732 0 1264400 -2314.1732 -2314.1732 -0.0005516731 -0.00020208788 0.0048545697 -0.0063075012 -2314.1732 0 1264500 -2314.1732 -2314.1732 3.705328e-06 6.4342785e-05 -5.0801234e-05 -2.4255668e-06 -2314.1732 0 1264600 -2314.1732 -2314.1732 -1.3991038e-07 -4.9721064e-07 1.3875562e-07 -6.127612e-08 -2314.1732 0 1264608 -2314.1732 -2314.1732 4.8103148e-07 1.4932361e-06 1.2413288e-06 -1.2914704e-06 -2314.1732 0 Loop time of 1.41348 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.98984469 -2314.17318757 -2314.17318757 Force two-norm initial, final = 27.172 2.53057e-09 Force max component initial, final = 26.0668 1.61508e-09 Final line search alpha, max atom move = 1 1.61508e-09 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.018 | 1.018 | 1.018 | 0.0 | 72.02 Neigh | 0.21755 | 0.21755 | 0.21755 | 0.0 | 15.39 Comm | 0.057731 | 0.057731 | 0.057731 | 0.0 | 4.08 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.06 Other | | 0.1192 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 243 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264608 -2312.5558 -2312.5558 7629.8712 -1026.6819 711.39695 23204.898 -2312.5558 0 1264700 -2312.7222 -2312.7222 -649.23091 -280.89842 39.421196 -1706.2155 -2312.7222 0 1264800 -2312.7231 -2312.7231 -29.505769 -53.205316 -48.92646 13.61447 -2312.7231 0 1264900 -2312.7232 -2312.7232 -11.103626 -5.2500831 -4.9625526 -23.098243 -2312.7232 0 1265000 -2312.7232 -2312.7232 -6.4961593 -7.9428691 -7.0651723 -4.4804367 -2312.7232 0 1265100 -2312.7232 -2312.7232 0.35706177 0.25626883 0.521389 0.2935275 -2312.7232 0 1265200 -2312.7232 -2312.7232 0.88908733 0.57626121 1.0963118 0.99468895 -2312.7232 0 1265300 -2312.7232 -2312.7232 -0.00088831919 -0.0048703444 -0.003740411 0.0059457978 -2312.7232 0 1265400 -2312.7232 -2312.7232 -2.5639524e-06 -1.4926064e-06 1.0562915e-07 -6.3048799e-06 -2312.7232 0 1265500 -2312.7232 -2312.7232 -3.0834704e-08 -5.09088e-07 5.0452525e-07 -8.7941361e-08 -2312.7232 0 1265534 -2312.7232 -2312.7232 -2.2349818e-07 2.9107812e-07 -3.7529312e-07 -5.8627955e-07 -2312.7232 0 Loop time of 1.44272 on 1 procs for 926 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.55579468 -2312.72316624 -2312.72316624 Force two-norm initial, final = 26.1504 8.33164e-10 Force max component initial, final = 25.0954 6.34019e-10 Final line search alpha, max atom move = 1 6.34019e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0369 | 1.0369 | 1.0369 | 0.0 | 71.87 Neigh | 0.23041 | 0.23041 | 0.23041 | 0.0 | 15.97 Comm | 0.057832 | 0.057832 | 0.057832 | 0.0 | 4.01 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.05 Other | | 0.1166 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 255 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265534 -2313.2362 -2313.2362 -2455.2008 -525.07863 680.02237 -7520.5461 -2313.2362 0 1265600 -2313.2566 -2313.2566 -132.99458 -55.288486 -99.16405 -244.5312 -2313.2566 0 1265700 -2313.2571 -2313.2571 -9.6445238 -26.060922 -16.694626 13.821977 -2313.2571 0 1265800 -2313.2571 -2313.2571 6.2867744 11.24171 4.9892287 2.6293843 -2313.2571 0 1265900 -2313.2571 -2313.2571 1.2787487 1.9483712 -0.55755616 2.4454309 -2313.2571 0 1266000 -2313.2571 -2313.2571 -3.3969982 -2.8906173 -0.5121195 -6.7882578 -2313.2571 0 1266100 -2313.2571 -2313.2571 -0.080894977 -0.14530083 0.94495991 -1.042344 -2313.2571 0 1266200 -2313.2571 -2313.2571 -0.066907254 -0.125476 -0.018778506 -0.056467253 -2313.2571 0 1266300 -2313.2571 -2313.2571 0.083227961 0.11096839 0.056673588 0.082041902 -2313.2571 0 1266400 -2313.2571 -2313.2571 0.0013516513 -0.0028390734 0.011056402 -0.0041623743 -2313.2571 0 1266500 -2313.2571 -2313.2571 0.0010633818 0.00083348006 0.00072933235 0.0016273331 -2313.2571 0 1266600 -2313.2571 -2313.2571 -0.00012124775 -0.00065735201 0.00098992642 -0.00069631767 -2313.2571 0 1266700 -2313.2571 -2313.2571 -2.6119844e-07 -2.0086858e-07 -9.3274368e-07 3.5001692e-07 -2313.2571 0 1266713 -2313.2571 -2313.2571 3.4332037e-08 2.9438193e-08 -3.215097e-09 7.6773014e-08 -2313.2571 0 Loop time of 1.65009 on 1 procs for 1179 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.23617062 -2313.257099 -2313.257099 Force two-norm initial, final = 8.51081 2.10264e-10 Force max component initial, final = 8.13739 8.30711e-11 Final line search alpha, max atom move = 1 8.30711e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2976 | 1.2976 | 1.2976 | 0.0 | 78.64 Neigh | 0.14019 | 0.14019 | 0.14019 | 0.0 | 8.50 Comm | 0.062921 | 0.062921 | 0.062921 | 0.0 | 3.81 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.06 Other | | 0.1481 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266713 -2311.8305 -2311.8305 6833.3913 -1373.3519 877.12926 20996.396 -2311.8305 0 1266800 -2311.9641 -2311.9641 180.83953 -124.05269 395.54122 271.03005 -2311.9641 0 1266900 -2311.9659 -2311.9659 -66.37625 -69.998783 -35.842437 -93.287531 -2311.9659 0 1267000 -2311.966 -2311.966 -33.469794 -10.608279 -33.361316 -56.439787 -2311.966 0 1267100 -2311.966 -2311.966 5.8336097 1.1235878 8.6945192 7.6827219 -2311.966 0 1267200 -2311.966 -2311.966 -1.2724433 -1.8771046 -0.85363587 -1.0865894 -2311.966 0 1267300 -2311.966 -2311.966 0.52644047 -1.2514998 1.7366587 1.0941625 -2311.966 0 1267400 -2311.966 -2311.966 0.68098621 0.52317946 1.3319749 0.18780428 -2311.966 0 1267500 -2311.966 -2311.966 0.135561 0.20159273 0.089931317 0.11515895 -2311.966 0 1267600 -2311.966 -2311.966 -0.018014813 -0.018696656 -0.0097025242 -0.02564526 -2311.966 0 1267700 -2311.966 -2311.966 0.0047515122 0.0017701828 0.0059526738 0.0065316799 -2311.966 0 1267800 -2311.966 -2311.966 -0.00028805207 -0.00045273751 -0.00043505712 2.3638411e-05 -2311.966 0 1267900 -2311.966 -2311.966 -5.7430832e-07 -4.7076181e-07 -3.1227414e-07 -9.39889e-07 -2311.966 0 1267975 -2311.966 -2311.966 -3.458892e-08 -3.280576e-08 -6.0833537e-08 -1.0127462e-08 -2311.966 0 Loop time of 1.87476 on 1 procs for 1262 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.83050703 -2311.96601482 -2311.96601482 Force two-norm initial, final = 23.6714 1.06857e-10 Force max component initial, final = 22.7142 6.5838e-11 Final line search alpha, max atom move = 1 6.5838e-11 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3831 | 1.3831 | 1.3831 | 0.0 | 73.77 Neigh | 0.2575 | 0.2575 | 0.2575 | 0.0 | 13.74 Comm | 0.074515 | 0.074515 | 0.074515 | 0.0 | 3.97 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.06 Other | | 0.1583 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59575 ave 59575 max 59575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59575 Ave neighs/atom = 513.578 Neighbor list builds = 285 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267975 -2310.7414 -2310.7414 6002.0713 -1339.5313 870.5542 18475.191 -2310.7414 0 1268000 -2310.8357 -2310.8357 -1686.593 -3410.8625 -2249.3792 600.46274 -2310.8357 0 1268100 -2310.8457 -2310.8457 39.871731 13.959085 64.705389 40.950719 -2310.8457 0 1268200 -2310.8465 -2310.8465 7.658661 8.3094655 4.4802042 10.186313 -2310.8465 0 1268300 -2310.8465 -2310.8465 5.5302166 9.9687848 1.8977378 4.7241271 -2310.8465 0 1268400 -2310.8465 -2310.8465 -0.073926727 0.89674431 -2.4049094 1.2863849 -2310.8465 0 1268500 -2310.8465 -2310.8465 -1.2125971 -1.238314 -1.5369151 -0.86256219 -2310.8465 0 1268558 -2310.8465 -2310.8465 0.03995151 0.019588728 2.9367312e-05 0.10023644 -2310.8465 0 Loop time of 0.931943 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 = -2310.74143812 -2310.84652461 -2310.84652461 Force two-norm initial, final = 20.8336 0.000143453 Force max component initial, final = 19.9961 0.000108486 Final line search alpha, max atom move = 1 0.000108486 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63967 | 0.63967 | 0.63967 | 0.0 | 68.64 Neigh | 0.18044 | 0.18044 | 0.18044 | 0.0 | 19.36 Comm | 0.038565 | 0.038565 | 0.038565 | 0.0 | 4.14 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.05 Other | | 0.07265 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59551 ave 59551 max 59551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59551 Ave neighs/atom = 513.371 Neighbor list builds = 200 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268558 -2309.8358 -2309.8358 4892.8797 -1390.7921 738.39096 15331.04 -2309.8358 0 1268600 -2309.9073 -2309.9073 192.40193 294.87801 168.98866 113.33911 -2309.9073 0 1268700 -2309.91 -2309.91 -55.292205 -66.278184 -2.8469432 -96.751488 -2309.91 0 1268800 -2309.9102 -2309.9102 45.463385 -35.884236 68.953735 103.32066 -2309.9102 0 1268900 -2309.9102 -2309.9102 2.5211598 2.8690765 0.670932 4.0234708 -2309.9102 0 1269000 -2309.9102 -2309.9102 0.51903516 -0.036008637 2.1792628 -0.58614867 -2309.9102 0 1269100 -2309.9102 -2309.9102 -0.13261669 0.26836208 0.66677393 -1.3329861 -2309.9102 0 1269200 -2309.9102 -2309.9102 0.095047505 0.40547081 0.071727018 -0.19205531 -2309.9102 0 1269300 -2309.9102 -2309.9102 -0.064193662 -0.058825042 0.00032351208 -0.13407945 -2309.9102 0 1269348 -2309.9102 -2309.9102 -0.0011389945 0.0037444797 0.00055878704 -0.0077202502 -2309.9102 0 Loop time of 1.18241 on 1 procs for 790 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.8357612 -2309.91019814 -2309.91019814 Force two-norm initial, final = 17.3243 1.25215e-05 Force max component initial, final = 16.6002 8.35927e-06 Final line search alpha, max atom move = 1 8.35927e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86364 | 0.86364 | 0.86364 | 0.0 | 73.04 Neigh | 0.1732 | 0.1732 | 0.1732 | 0.0 | 14.65 Comm | 0.047117 | 0.047117 | 0.047117 | 0.0 | 3.98 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.06 Other | | 0.09763 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 192 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269348 -2309.1092 -2309.1092 3979.7095 -1150.6197 649.42679 12440.321 -2309.1092 0 1269400 -2309.1564 -2309.1564 867.96194 -204.58786 1649.7137 1158.7599 -2309.1564 0 1269500 -2309.1583 -2309.1583 28.117782 36.560434 15.93013 31.862782 -2309.1583 0 1269600 -2309.1584 -2309.1584 7.62396 -19.212773 24.04922 18.035433 -2309.1584 0 1269700 -2309.1584 -2309.1584 -0.54798394 -1.13452 -11.973373 11.463941 -2309.1584 0 1269800 -2309.1584 -2309.1584 -0.80209542 -0.58894305 -0.34381908 -1.4735241 -2309.1584 0 1269900 -2309.1584 -2309.1584 -0.097109055 -0.10753705 -0.12061873 -0.063171384 -2309.1584 0 Loop time of 0.905728 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 = -2309.10924648 -2309.15835774 -2309.15835774 Force two-norm initial, final = 14.0527 0.000236762 Force max component initial, final = 13.475 0.000130686 Final line search alpha, max atom move = 1 0.000130686 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60576 | 0.60576 | 0.60576 | 0.0 | 66.88 Neigh | 0.19207 | 0.19207 | 0.19207 | 0.0 | 21.21 Comm | 0.037975 | 0.037975 | 0.037975 | 0.0 | 4.19 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.05 Other | | 0.06935 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 210 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269900 -2308.5592 -2308.5592 2959.4886 -945.799 426.42566 9397.8392 -2308.5592 0 1270000 -2308.5875 -2308.5875 132.96671 75.410446 77.227074 246.26262 -2308.5875 0 1270100 -2308.5877 -2308.5877 -3.0421741 -3.7706084 -0.93827052 -4.4176435 -2308.5877 0 1270200 -2308.5877 -2308.5877 -1.0498047 -0.57202632 -1.8033047 -0.77408313 -2308.5877 0 1270300 -2308.5877 -2308.5877 -2.6946303 -4.6738271 0.62094064 -4.0310043 -2308.5877 0 1270400 -2308.5877 -2308.5877 0.27548538 0.460289 0.3292678 0.036899349 -2308.5877 0 1270500 -2308.5877 -2308.5877 -0.037814698 0.060818408 0.054491638 -0.22875414 -2308.5877 0 1270600 -2308.5877 -2308.5877 -0.0053791183 -0.0044330628 -0.0024114067 -0.0092928854 -2308.5877 0 1270613 -2308.5877 -2308.5877 0.014663203 0.026944533 0.051143276 -0.034098199 -2308.5877 0 Loop time of 1.07998 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.55920877 -2308.58770733 -2308.58770733 Force two-norm initial, final = 10.6204 7.28588e-05 Force max component initial, final = 10.1825 5.5425e-05 Final line search alpha, max atom move = 1 5.5425e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78082 | 0.78082 | 0.78082 | 0.0 | 72.30 Neigh | 0.16696 | 0.16696 | 0.16696 | 0.0 | 15.46 Comm | 0.043035 | 0.043035 | 0.043035 | 0.0 | 3.98 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.06 Other | | 0.08845 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 184 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270613 -2308.1807 -2308.1807 2003.2832 -731.41207 275.07355 6466.1882 -2308.1807 0 1270700 -2308.1943 -2308.1943 -128.23125 -188.5928 -91.036094 -105.06485 -2308.1943 0 1270800 -2308.1944 -2308.1944 -72.278504 -17.243431 -121.40084 -78.191238 -2308.1944 0 1270900 -2308.1944 -2308.1944 9.02902 12.167046 10.339958 4.5800556 -2308.1944 0 1270981 -2308.1944 -2308.1944 -0.26927523 -0.29298525 -0.40343239 -0.11140805 -2308.1944 0 Loop time of 0.64594 on 1 procs for 368 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.18073721 -2308.19439421 -2308.19439421 Force two-norm initial, final = 7.31336 0.000857908 Force max component initial, final = 7.00769 0.000437281 Final line search alpha, max atom move = 1 0.000437281 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40305 | 0.40305 | 0.40305 | 0.0 | 62.40 Neigh | 0.16744 | 0.16744 | 0.16744 | 0.0 | 25.92 Comm | 0.028437 | 0.028437 | 0.028437 | 0.0 | 4.40 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.05 Other | | 0.04663 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59434 ave 59434 max 59434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59434 Ave neighs/atom = 512.362 Neighbor list builds = 184 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270981 -2307.9696 -2307.9696 1218.3203 -250.097 201.26496 3703.7929 -2307.9696 0 1271000 -2307.9734 -2307.9734 218.92328 58.456089 232.11643 366.19732 -2307.9734 0 1271100 -2307.974 -2307.974 56.907506 -34.007434 186.56923 18.16072 -2307.974 0 1271200 -2307.974 -2307.974 0.34227427 -0.852291 1.3136103 0.56550347 -2307.974 0 1271300 -2307.974 -2307.974 -0.9202848 2.5555757 -3.197614 -2.1188161 -2307.974 0 1271400 -2307.974 -2307.974 -1.1171264 0.063653825 -2.5742755 -0.84075756 -2307.974 0 1271500 -2307.974 -2307.974 0.019490644 0.014982641 0.033741623 0.0097476681 -2307.974 0 1271525 -2307.974 -2307.974 -0.008564788 -0.016923485 0.0027349445 -0.011505824 -2307.974 0 Loop time of 0.830084 on 1 procs for 544 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.96962575 -2307.97403404 -2307.97403404 Force two-norm initial, final = 4.16849 3.08164e-05 Force max component initial, final = 4.0146 1.83455e-05 Final line search alpha, max atom move = 1 1.83455e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59587 | 0.59587 | 0.59587 | 0.0 | 71.78 Neigh | 0.1308 | 0.1308 | 0.1308 | 0.0 | 15.76 Comm | 0.034288 | 0.034288 | 0.034288 | 0.0 | 4.13 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.06 Other | | 0.06852 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271525 -2307.9244 -2307.9244 219.19799 -101.52244 23.48545 735.63095 -2307.9244 0 1271600 -2307.9246 -2307.9246 3.0079169 3.5770145 2.3621727 3.0845636 -2307.9246 0 1271700 -2307.9246 -2307.9246 0.2126892 -0.28227877 0.28228461 0.63806175 -2307.9246 0 1271800 -2307.9246 -2307.9246 -0.23477286 -0.33975656 -0.2995428 -0.06501921 -2307.9246 0 1271848 -2307.9246 -2307.9246 0.10178908 0.11001303 -0.065842636 0.26119684 -2307.9246 0 Loop time of 0.49441 on 1 procs for 323 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.92435247 -2307.92456147 -2307.92456147 Force two-norm initial, final = 0.839636 0.000323808 Force max component initial, final = 0.79744 0.000283143 Final line search alpha, max atom move = 1 0.000283143 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35923 | 0.35923 | 0.35923 | 0.0 | 72.66 Neigh | 0.074601 | 0.074601 | 0.074601 | 0.0 | 15.09 Comm | 0.019741 | 0.019741 | 0.019741 | 0.0 | 3.99 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.06 Other | | 0.0405 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59415 ave 59415 max 59415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59415 Ave neighs/atom = 512.198 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271848 -2308.0442 -2308.0442 -547.65017 268.26835 -49.899431 -1861.3194 -2308.0442 0 1271900 -2308.0454 -2308.0454 57.044259 295.46444 -307.51099 183.17933 -2308.0454 0 1272000 -2308.0454 -2308.0454 -1.3756984 -0.52455219 -2.0982074 -1.5043356 -2308.0454 0 1272100 -2308.0454 -2308.0454 -0.1673222 0.21095745 -0.45000968 -0.26291436 -2308.0454 0 1272200 -2308.0454 -2308.0454 -0.33487302 -2.3130059 1.2857797 0.022607185 -2308.0454 0 1272300 -2308.0454 -2308.0454 -0.0038990843 0.081307558 -0.0016859592 -0.091318851 -2308.0454 0 1272373 -2308.0454 -2308.0454 0.0032293852 0.0062267786 0.0031736016 0.00028777544 -2308.0454 0 Loop time of 0.800297 on 1 procs for 525 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 = -2308.04422234 -2308.045438 -2308.045438 Force two-norm initial, final = 2.11379 7.79073e-06 Force max component initial, final = 2.01775 6.74974e-06 Final line search alpha, max atom move = 1 6.74974e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58536 | 0.58536 | 0.58536 | 0.0 | 73.14 Neigh | 0.11718 | 0.11718 | 0.11718 | 0.0 | 14.64 Comm | 0.031513 | 0.031513 | 0.031513 | 0.0 | 3.94 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.06 Other | | 0.06569 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272373 -2308.3302 -2308.3302 -1415.8752 504.1914 -205.41588 -4546.4012 -2308.3302 0 1272400 -2308.3367 -2308.3367 723.45806 1649.6342 179.0765 341.66347 -2308.3367 0 1272500 -2308.3374 -2308.3374 -47.6249 -44.196143 -64.7328 -33.945758 -2308.3374 0 1272600 -2308.3374 -2308.3374 -0.2009909 -0.17866355 8.4470742 -8.8713834 -2308.3374 0 1272700 -2308.3374 -2308.3374 1.4492745 1.3097761 -0.86723594 3.9052832 -2308.3374 0 1272800 -2308.3374 -2308.3374 -0.21943644 1.5769879 -0.26558403 -1.9697132 -2308.3374 0 1272900 -2308.3374 -2308.3374 0.013957331 0.012836415 -0.026375199 0.055410777 -2308.3374 0 1273000 -2308.3374 -2308.3374 -0.00088809583 -0.00092643288 0.00051884084 -0.0022566954 -2308.3374 0 1273090 -2308.3374 -2308.3374 -4.3454492e-08 1.1265304e-06 -5.7860565e-08 -1.1990333e-06 -2308.3374 0 Loop time of 1.10146 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.33017533 -2308.33740859 -2308.33740859 Force two-norm initial, final = 5.14029 9.92957e-08 Force max component initial, final = 4.92826 2.519e-08 Final line search alpha, max atom move = 1 2.519e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79904 | 0.79904 | 0.79904 | 0.0 | 72.54 Neigh | 0.16952 | 0.16952 | 0.16952 | 0.0 | 15.39 Comm | 0.043379 | 0.043379 | 0.043379 | 0.0 | 3.94 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.06 Other | | 0.08876 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 186 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273090 -2308.7851 -2308.7851 -2234.2346 721.52723 -301.57773 -7122.6534 -2308.7851 0 1273100 -2308.7986 -2308.7986 -3289.2649 -5881.5273 -2770.8706 -1215.3968 -2308.7986 0 1273200 -2308.803 -2308.803 83.132392 -148.8433 171.66837 226.57211 -2308.803 0 1273300 -2308.8033 -2308.8033 -5.3118119 -4.3969489 -4.5192627 -7.0192242 -2308.8033 0 1273400 -2308.8033 -2308.8033 -5.1848831 -11.759352 -7.7481896 3.952892 -2308.8033 0 1273441 -2308.8033 -2308.8033 0.11498882 0.14153083 0.075533571 0.12790206 -2308.8033 0 Loop time of 0.646367 on 1 procs for 351 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.7851374 -2308.80325981 -2308.80325981 Force two-norm initial, final = 8.04558 0.00053093 Force max component initial, final = 7.71998 0.000153368 Final line search alpha, max atom move = 1 0.000153368 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39142 | 0.39142 | 0.39142 | 0.0 | 60.56 Neigh | 0.18236 | 0.18236 | 0.18236 | 0.0 | 28.21 Comm | 0.028191 | 0.028191 | 0.028191 | 0.0 | 4.36 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.05 Other | | 0.044 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59487 ave 59487 max 59487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59487 Ave neighs/atom = 512.819 Neighbor list builds = 200 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273441 -2309.4135 -2309.4135 -3073.9287 852.95583 -441.00072 -9633.7411 -2309.4135 0 1273500 -2309.4462 -2309.4462 -61.868769 -88.55718 -67.012432 -30.036696 -2309.4462 0 1273600 -2309.4473 -2309.4473 -23.418971 -65.144532 27.537871 -32.650252 -2309.4473 0 1273700 -2309.4473 -2309.4473 5.1866965 -2.4966303 13.573747 4.482973 -2309.4473 0 1273800 -2309.4473 -2309.4473 -0.28458081 1.823271 -1.6452717 -1.0317418 -2309.4473 0 1273900 -2309.4473 -2309.4473 0.21480171 0.77924966 0.87896205 -1.0138066 -2309.4473 0 1274000 -2309.4473 -2309.4473 0.02083039 -0.11948415 -0.28854004 0.47051536 -2309.4473 0 1274010 -2309.4473 -2309.4473 0.11452669 0.51273212 -0.20611845 0.036966417 -2309.4473 0 Loop time of 0.940553 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.41348573 -2309.44733387 -2309.44733387 Force two-norm initial, final = 10.8731 0.000745435 Force max component initial, final = 10.4397 0.000555468 Final line search alpha, max atom move = 1 0.000555468 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63525 | 0.63525 | 0.63525 | 0.0 | 67.54 Neigh | 0.19468 | 0.19468 | 0.19468 | 0.0 | 20.70 Comm | 0.03859 | 0.03859 | 0.03859 | 0.0 | 4.10 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.05 Other | | 0.07141 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59559 ave 59559 max 59559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59559 Ave neighs/atom = 513.44 Neighbor list builds = 214 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274010 -2310.2197 -2310.2197 -3844.6028 1050.8028 -543.46468 -12041.147 -2310.2197 0 1274100 -2310.2729 -2310.2729 59.571435 -257.17058 1058.3248 -622.43987 -2310.2729 0 1274200 -2310.2737 -2310.2737 57.717362 118.97597 101.22654 -47.050426 -2310.2737 0 1274300 -2310.2737 -2310.2737 -2.1901977 2.1417008 -9.1421537 0.42985965 -2310.2737 0 1274400 -2310.2737 -2310.2737 0.05419046 0.47405442 -0.73420964 0.4227266 -2310.2737 0 1274500 -2310.2738 -2310.2738 -0.5600277 4.9521126 -2.4233169 -4.2088789 -2310.2738 0 1274600 -2310.2738 -2310.2738 -0.036581083 -0.1119934 -0.087932087 0.090182236 -2310.2738 0 1274700 -2310.2738 -2310.2738 5.9190467e-05 3.3848424e-05 1.9715881e-06 0.00014175139 -2310.2738 0 1274800 -2310.2738 -2310.2738 -3.6595362e-06 -4.4207089e-06 -1.6497206e-06 -4.9081791e-06 -2310.2738 0 1274802 -2310.2738 -2310.2738 -3.6187564e-08 -1.2621719e-07 -2.0913059e-07 2.2678509e-07 -2310.2738 0 Loop time of 1.26656 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.21971429 -2310.27375038 -2310.27375038 Force two-norm initial, final = 13.5911 7.43084e-10 Force max component initial, final = 13.0451 2.45695e-10 Final line search alpha, max atom move = 1 2.45695e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88435 | 0.88435 | 0.88435 | 0.0 | 69.82 Neigh | 0.23186 | 0.23186 | 0.23186 | 0.0 | 18.31 Comm | 0.051126 | 0.051126 | 0.051126 | 0.0 | 4.04 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.05 Other | | 0.0984 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 254 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274802 -2311.2066 -2311.2066 -4707.0023 1059.2121 -769.76877 -14410.45 -2311.2066 0 1274900 -2311.2844 -2311.2844 778.8728 897.7375 1161.95 276.93087 -2311.2844 0 1275000 -2311.2851 -2311.2851 -10.613266 -17.217049 33.833759 -48.456509 -2311.2851 0 1275100 -2311.2851 -2311.2851 5.2085757 -4.7244004 17.994664 2.3554633 -2311.2851 0 1275200 -2311.2851 -2311.2851 2.1303707 0.031859781 4.3483263 2.010926 -2311.2851 0 1275300 -2311.2851 -2311.2851 -0.24498788 0.31503471 0.54971792 -1.5997163 -2311.2851 0 1275376 -2311.2851 -2311.2851 0.14965217 0.51383016 -0.038970998 -0.025902653 -2311.2851 0 Loop time of 0.993724 on 1 procs for 574 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.2066117 -2311.28511031 -2311.28511031 Force two-norm initial, final = 16.2523 0.000697405 Force max component initial, final = 15.6069 0.000556245 Final line search alpha, max atom move = 1 0.000556245 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64034 | 0.64034 | 0.64034 | 0.0 | 64.44 Neigh | 0.23774 | 0.23774 | 0.23774 | 0.0 | 23.92 Comm | 0.042608 | 0.042608 | 0.042608 | 0.0 | 4.29 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.05 Other | | 0.07242 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 260 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275376 -2312.3716 -2312.3716 -5407.7251 1120.2206 -806.69938 -16536.697 -2312.3716 0 1275400 -2312.4649 -2312.4649 -446.1213 -433.13666 -555.62569 -349.60155 -2312.4649 0 1275500 -2312.4761 -2312.4761 45.99471 35.632984 42.6781 59.673046 -2312.4761 0 1275600 -2312.4764 -2312.4764 -1.4313156 -1.0255825 -8.1759652 4.9076009 -2312.4764 0 1275700 -2312.4764 -2312.4764 -2.5499944 0.80115987 -8.3392071 -0.1119359 -2312.4764 0 1275800 -2312.4764 -2312.4764 0.27246226 0.14910765 0.39452923 0.27374989 -2312.4764 0 1275900 -2312.4764 -2312.4764 0.073437889 -0.46236287 -0.36787578 1.0505523 -2312.4764 0 1275966 -2312.4764 -2312.4764 0.051341559 0.011583549 0.076261644 0.066179485 -2312.4764 0 Loop time of 0.969892 on 1 procs for 590 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.3715862 -2312.47638301 -2312.47638301 Force two-norm initial, final = 18.6381 0.000138689 Force max component initial, final = 17.9026 8.25285e-05 Final line search alpha, max atom move = 1 8.25285e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66031 | 0.66031 | 0.66031 | 0.0 | 68.08 Neigh | 0.19404 | 0.19404 | 0.19404 | 0.0 | 20.01 Comm | 0.040167 | 0.040167 | 0.040167 | 0.0 | 4.14 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.05 Other | | 0.07473 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 212 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275966 -2313.6973 -2313.6973 -5923.9321 1062.6441 -775.60313 -18058.837 -2313.6973 0 1276000 -2313.8162 -2313.8162 -1523.1529 -701.05729 425.56759 -4293.969 -2313.8162 0 1276100 -2313.8256 -2313.8256 126.27311 476.91004 -141.87688 43.786166 -2313.8256 0 1276200 -2313.826 -2313.826 -17.593892 -20.232274 -22.50471 -10.044693 -2313.826 0 1276300 -2313.826 -2313.826 17.505133 -20.115988 34.894103 37.737286 -2313.826 0 1276400 -2313.826 -2313.826 2.2352765 5.3431242 2.6852971 -1.3225917 -2313.826 0 1276500 -2313.826 -2313.826 0.81776061 1.2511159 -0.82671277 2.0288787 -2313.826 0 1276600 -2313.826 -2313.826 -0.075413667 -0.14478279 -0.10278065 0.021322441 -2313.826 0 1276700 -2313.826 -2313.826 -0.038039306 -0.031795248 -0.043406347 -0.038916324 -2313.826 0 1276800 -2313.826 -2313.826 0.0035131498 -0.0014818393 0.0049413398 0.007079949 -2313.826 0 1276807 -2313.826 -2313.826 -0.00071205531 -0.00063860304 -0.0013073621 -0.00019020078 -2313.826 0 Loop time of 1.34505 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.69728376 -2313.82602266 -2313.82602266 Force two-norm initial, final = 20.354 2.01323e-06 Force max component initial, final = 19.5418 1.41412e-06 Final line search alpha, max atom move = 1 1.41412e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95871 | 0.95871 | 0.95871 | 0.0 | 71.28 Neigh | 0.2256 | 0.2256 | 0.2256 | 0.0 | 16.77 Comm | 0.053661 | 0.053661 | 0.053661 | 0.0 | 3.99 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.06 Other | | 0.1061 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 248 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276807 -2315.1397 -2315.1397 -6223.8569 870.12341 -728.8478 -18812.846 -2315.1397 0 1276900 -2315.2827 -2315.2827 -177.98976 214.10454 -291.57101 -456.50282 -2315.2827 0 1277000 -2315.284 -2315.284 -27.43947 -19.820524 -44.421075 -18.076812 -2315.284 0 1277100 -2315.284 -2315.284 85.203311 122.67349 22.857669 110.07878 -2315.284 0 1277200 -2315.284 -2315.284 -0.29462046 -2.3045275 -0.48374866 1.9044148 -2315.284 0 1277300 -2315.284 -2315.284 0.95120276 1.5177668 0.46105248 0.874789 -2315.284 0 1277400 -2315.284 -2315.284 -0.55513037 -1.3365165 1.4100939 -1.7389686 -2315.284 0 1277500 -2315.284 -2315.284 -0.41638409 -0.86644765 0.17234388 -0.5550485 -2315.284 0 1277600 -2315.284 -2315.284 -0.10028737 -0.025525596 -0.11989855 -0.15543796 -2315.284 0 1277700 -2315.284 -2315.284 -0.00040158793 0.00034985203 0.00013779106 -0.0016924069 -2315.284 0 1277800 -2315.284 -2315.284 -1.8633304e-06 -5.8252064e-06 6.831813e-06 -6.5965977e-06 -2315.284 0 1277866 -2315.284 -2315.284 -6.6355954e-08 5.4880012e-08 -2.937158e-07 3.976793e-08 -2315.284 0 Loop time of 1.64773 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.13972997 -2315.28403601 -2315.28403601 Force two-norm initial, final = 21.2096 3.64838e-10 Force max component initial, final = 20.348 3.17546e-10 Final line search alpha, max atom move = 1 3.17546e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1857 | 1.1857 | 1.1857 | 0.0 | 71.96 Neigh | 0.26163 | 0.26163 | 0.26163 | 0.0 | 15.88 Comm | 0.06633 | 0.06633 | 0.06633 | 0.0 | 4.03 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.05 Other | | 0.1329 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 288 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277866 -2316.6117 -2316.6117 -6286.5158 416.93981 -622.67276 -18653.814 -2316.6117 0 1277900 -2316.7458 -2316.7458 -1488.4761 -2718.1813 -219.19729 -1528.0496 -2316.7458 0 1278000 -2316.7549 -2316.7549 -163.81592 -178.50087 -405.04953 92.102642 -2316.7549 0 1278100 -2316.755 -2316.755 -47.880477 -40.996703 -17.013131 -85.631596 -2316.755 0 1278200 -2316.755 -2316.755 -0.182712 13.882497 0.92464313 -15.355277 -2316.755 0 1278300 -2316.7551 -2316.7551 4.0085885 -2.9370334 6.6025826 8.3602162 -2316.7551 0 1278400 -2316.7551 -2316.7551 -0.20712933 -0.56151379 -1.0598778 1.0000036 -2316.7551 0 1278500 -2316.7551 -2316.7551 0.88960171 0.82718582 1.3056078 0.53601152 -2316.7551 0 1278600 -2316.7551 -2316.7551 -0.12218081 -0.068173297 -0.24135848 -0.057010648 -2316.7551 0 1278700 -2316.7551 -2316.7551 -0.086073038 -0.048548381 -0.22563055 0.015959816 -2316.7551 0 1278800 -2316.7551 -2316.7551 -0.10923069 -0.034743939 -0.18177456 -0.11117356 -2316.7551 0 1278876 -2316.7551 -2316.7551 -0.011078502 0.013446155 -0.049594933 0.0029132721 -2316.7551 0 Loop time of 1.59478 on 1 procs for 1010 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.61170937 -2316.75505431 -2316.75505431 Force two-norm initial, final = 21.0159 0.000104721 Force max component initial, final = 20.166 5.35929e-05 Final line search alpha, max atom move = 1 5.35929e-05 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1308 | 1.1308 | 1.1308 | 0.0 | 70.91 Neigh | 0.27391 | 0.27391 | 0.27391 | 0.0 | 17.18 Comm | 0.063799 | 0.063799 | 0.063799 | 0.0 | 4.00 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.06 Other | | 0.1252 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 302 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278876 -2317.9711 -2317.9711 -5596.4792 -56.24899 -196.09407 -16537.094 -2317.9711 0 1278900 -2318.0698 -2318.0698 -2883.3612 -3202.4786 -1998.9492 -3448.6559 -2318.0698 0 1279000 -2318.0854 -2318.0854 -81.529692 -65.195379 -112.42601 -66.967685 -2318.0854 0 1279100 -2318.086 -2318.086 39.459414 49.628567 34.368322 34.381352 -2318.086 0 1279200 -2318.086 -2318.086 2.919666 -14.058047 9.3399268 13.477118 -2318.086 0 1279300 -2318.086 -2318.086 -1.0851525 -3.4118218 1.9672687 -1.8109044 -2318.086 0 1279400 -2318.086 -2318.086 -0.66008157 -0.34309134 -0.40521704 -1.2319363 -2318.086 0 1279447 -2318.086 -2318.086 0.26887353 0.78067228 -0.11704865 0.14299696 -2318.086 0 Loop time of 0.958823 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.97106633 -2318.0860189 -2318.0860189 Force two-norm initial, final = 18.6407 0.000884899 Force max component initial, final = 17.8692 0.000843106 Final line search alpha, max atom move = 1 0.000843106 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64017 | 0.64017 | 0.64017 | 0.0 | 66.77 Neigh | 0.20648 | 0.20648 | 0.20648 | 0.0 | 21.53 Comm | 0.039653 | 0.039653 | 0.039653 | 0.0 | 4.14 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.05 Other | | 0.07193 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 228 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279447 -2319.014 -2319.014 -4203.8679 -626.84832 312.90011 -12297.655 -2319.014 0 1279500 -2319.0744 -2319.0744 -37.354796 -10.567902 -166.69641 65.199929 -2319.0744 0 1279600 -2319.0768 -2319.0768 10.901629 -35.470189 42.068671 26.106404 -2319.0768 0 1279700 -2319.0768 -2319.0768 5.3430787 7.6267074 7.715985 0.68654373 -2319.0768 0 1279800 -2319.0768 -2319.0768 2.4137779 -6.2888261 13.179903 0.35025724 -2319.0768 0 1279900 -2319.0768 -2319.0768 -1.5488866 -2.5751785 -1.9691514 -0.10232981 -2319.0768 0 1280000 -2319.0768 -2319.0768 -0.28127585 -0.37676523 -0.22002993 -0.24703238 -2319.0768 0 1280100 -2319.0768 -2319.0768 -0.00033986887 0.0009920324 -0.0014698099 -0.00054182914 -2319.0768 0 1280129 -2319.0768 -2319.0768 0.0010559396 0.0061830447 -0.0030774668 6.2241066e-05 -2319.0768 0 Loop time of 1.08267 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.01399396 -2319.07679385 -2319.07679385 Force two-norm initial, final = 13.8919 7.6453e-06 Force max component initial, final = 13.2827 6.67588e-06 Final line search alpha, max atom move = 1 6.67588e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76667 | 0.76667 | 0.76667 | 0.0 | 70.81 Neigh | 0.1867 | 0.1867 | 0.1867 | 0.0 | 17.24 Comm | 0.043422 | 0.043422 | 0.043422 | 0.0 | 4.01 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.05 Other | | 0.08518 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 204 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280129 -2319.5235 -2319.5235 -2079.0145 -1372.2802 970.42526 -5835.1885 -2319.5235 0 1280200 -2319.5369 -2319.5369 82.392497 91.462141 73.688355 82.026996 -2319.5369 0 1280300 -2319.5371 -2319.5371 1.4785086 1.1257117 0.15258322 3.1572309 -2319.5371 0 1280400 -2319.5371 -2319.5371 2.1211272 -0.12880834 1.2203862 5.2718037 -2319.5371 0 1280500 -2319.5371 -2319.5371 -2.3383342 -4.5310096 -2.5240729 0.040079878 -2319.5371 0 1280600 -2319.5371 -2319.5371 0.25432487 -0.69576193 0.77627563 0.68246091 -2319.5371 0 1280609 -2319.5371 -2319.5371 -0.15121547 -0.46189086 0.40011264 -0.39186818 -2319.5371 0 Loop time of 0.802975 on 1 procs for 480 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.52347738 -2319.53711805 -2319.53711805 Force two-norm initial, final = 6.82768 0.00097496 Force max component initial, final = 6.30076 0.00049868 Final line search alpha, max atom move = 1 0.00049868 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53791 | 0.53791 | 0.53791 | 0.0 | 66.99 Neigh | 0.17173 | 0.17173 | 0.17173 | 0.0 | 21.39 Comm | 0.033057 | 0.033057 | 0.033057 | 0.0 | 4.12 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.05 Other | | 0.05976 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 189 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280609 -2319.3907 -2319.3907 563.93361 -2042.7136 1809.3525 1925.1619 -2319.3907 0 1280700 -2319.3924 -2319.3924 40.031842 35.204066 -112.22909 197.12055 -2319.3924 0 1280800 -2319.3924 -2319.3924 0.62862947 0.84772806 0.023922594 1.0142377 -2319.3924 0 1280900 -2319.3924 -2319.3924 -0.077295534 0.063908742 -0.21144514 -0.084350207 -2319.3924 0 1281000 -2319.3924 -2319.3924 0.014287675 -0.047487749 -0.14855098 0.23890175 -2319.3924 0 1281100 -2319.3924 -2319.3924 0.10586639 0.10129611 0.075978298 0.14032475 -2319.3924 0 1281200 -2319.3924 -2319.3924 -0.016134951 0.054838796 0.0027443152 -0.10598796 -2319.3924 0 1281300 -2319.3924 -2319.3924 -0.024985446 -0.035094976 -0.033526158 -0.0063352055 -2319.3924 0 1281309 -2319.3924 -2319.3924 -0.012942481 0.037236547 0.0033162981 -0.079380287 -2319.3924 0 Loop time of 1.01547 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 = -2319.39072132 -2319.39242439 -2319.39242439 Force two-norm initial, final = 3.66408 0.000100695 Force max component initial, final = 2.20539 8.57003e-05 Final line search alpha, max atom move = 1 8.57003e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78395 | 0.78395 | 0.78395 | 0.0 | 77.20 Neigh | 0.10598 | 0.10598 | 0.10598 | 0.0 | 10.44 Comm | 0.038298 | 0.038298 | 0.038298 | 0.0 | 3.77 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.06 Other | | 0.08651 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 1281309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281309 -2318.6956 -2318.6956 3087.7147 -2414.4497 2427.6565 9249.9373 -2318.6956 0 1281400 -2318.7269 -2318.7269 164.3194 -35.432749 397.77709 130.61387 -2318.7269 0 1281500 -2318.7271 -2318.7271 -0.2012772 1.5354501 -0.12724782 -2.0120338 -2318.7271 0 1281600 -2318.7271 -2318.7271 1.5874425 6.1041163 -5.3461371 4.0043484 -2318.7271 0 1281700 -2318.7271 -2318.7271 -0.14407028 -0.21170971 -0.3256568 0.10515567 -2318.7271 0 1281754 -2318.7271 -2318.7271 0.0093362437 -0.20417496 -0.031253973 0.26343767 -2318.7271 0 Loop time of 0.719281 on 1 procs for 445 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.69562246 -2318.72708959 -2318.72708959 Force two-norm initial, final = 11.0701 0.000373594 Force max component initial, final = 9.98695 0.000284411 Final line search alpha, max atom move = 1 0.000284411 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49804 | 0.49804 | 0.49804 | 0.0 | 69.24 Neigh | 0.13509 | 0.13509 | 0.13509 | 0.0 | 18.78 Comm | 0.029675 | 0.029675 | 0.029675 | 0.0 | 4.13 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.05 Other | | 0.05603 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 148 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281754 -2317.6557 -2317.6557 4909.5595 -2530.4743 2780.3844 14478.768 -2317.6557 0 1281800 -2317.7244 -2317.7244 1017.6573 229.17888 1041.2291 1782.5639 -2317.7244 0 1281900 -2317.7276 -2317.7276 -142.65459 -209.1743 -308.86954 90.080058 -2317.7276 0 1282000 -2317.7277 -2317.7277 65.490003 62.473744 74.380813 59.615453 -2317.7277 0 1282100 -2317.7277 -2317.7277 -1.5974868 -0.20160981 1.6441327 -6.2349833 -2317.7277 0 1282200 -2317.7277 -2317.7277 -0.87914711 -1.573521 -0.11650689 -0.94741338 -2317.7277 0 1282300 -2317.7277 -2317.7277 0.91061187 -0.69562677 -0.13157017 3.5590325 -2317.7277 0 1282400 -2317.7277 -2317.7277 -0.15206391 -0.19619221 -0.11776034 -0.14223917 -2317.7277 0 1282477 -2317.7277 -2317.7277 -0.45303801 -1.1122032 -0.29230543 0.045394562 -2317.7277 0 Loop time of 1.23492 on 1 procs for 723 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.65567495 -2317.72767096 -2317.72767096 Force two-norm initial, final = 16.8102 0.00124739 Force max component initial, final = 15.6354 0.00120162 Final line search alpha, max atom move = 1 0.00120162 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81641 | 0.81641 | 0.81641 | 0.0 | 66.11 Neigh | 0.27391 | 0.27391 | 0.27391 | 0.0 | 22.18 Comm | 0.051708 | 0.051708 | 0.051708 | 0.0 | 4.19 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.05 Other | | 0.09209 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 301 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282477 -2316.4965 -2316.4965 5631.4114 -2558.2262 2776.4649 16675.996 -2316.4965 0 1282500 -2316.5812 -2316.5812 213.42149 2410.257 -880.84573 -889.14682 -2316.5812 0 1282600 -2316.5904 -2316.5904 289.43052 260.35844 341.76793 266.16519 -2316.5904 0 1282700 -2316.5906 -2316.5906 -17.132069 -127.36179 108.57881 -32.613237 -2316.5906 0 1282800 -2316.5906 -2316.5906 1.2584949 5.4027526 -8.305729 6.6784612 -2316.5906 0 1282900 -2316.5906 -2316.5906 -3.3029047 -1.6256275 -4.0931324 -4.1899543 -2316.5906 0 1283000 -2316.5906 -2316.5906 5.8195515 -1.1057233 15.411466 3.1529115 -2316.5906 0 1283100 -2316.5906 -2316.5906 -0.2983184 -0.048769095 -0.25992426 -0.58626186 -2316.5906 0 1283133 -2316.5906 -2316.5906 0.092918384 0.0077939152 0.28391939 -0.01295815 -2316.5906 0 Loop time of 1.08781 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.49648859 -2316.5906281 -2316.5906281 Force two-norm initial, final = 19.235 0.000315073 Force max component initial, final = 18.0136 0.000306776 Final line search alpha, max atom move = 1 0.000306776 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74183 | 0.74183 | 0.74183 | 0.0 | 68.20 Neigh | 0.21837 | 0.21837 | 0.21837 | 0.0 | 20.07 Comm | 0.044285 | 0.044285 | 0.044285 | 0.0 | 4.07 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.05 Other | | 0.08262 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 241 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283133 -2315.3654 -2315.3654 5737.0691 -2309.2324 2565.9146 16954.525 -2315.3654 0 1283200 -2315.4576 -2315.4576 148.24286 127.55569 89.674576 227.49832 -2315.4576 0 1283300 -2315.4604 -2315.4604 8.0030343 3.5356941 2.2190794 18.25433 -2315.4604 0 1283400 -2315.4605 -2315.4605 1.5158501 -21.168828 -1.0567102 26.773089 -2315.4605 0 1283500 -2315.4605 -2315.4605 -0.58127225 -0.9492512 -0.29879415 -0.49577142 -2315.4605 0 1283600 -2315.4605 -2315.4605 0.069492656 -0.20294765 0.40535977 0.0060658494 -2315.4605 0 1283649 -2315.4605 -2315.4605 -0.056094082 -0.082567901 -0.30342994 0.21771559 -2315.4605 0 Loop time of 0.836634 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.36543322 -2315.46047455 -2315.46047455 Force two-norm initial, final = 19.455 0.000580623 Force max component initial, final = 18.3209 0.000327986 Final line search alpha, max atom move = 1 0.000327986 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57506 | 0.57506 | 0.57506 | 0.0 | 68.74 Neigh | 0.16233 | 0.16233 | 0.16233 | 0.0 | 19.40 Comm | 0.034014 | 0.034014 | 0.034014 | 0.0 | 4.07 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.05 Other | | 0.06472 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 179 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283649 -2314.3506 -2314.3506 5195.2703 -2175.4 2202.4242 15558.787 -2314.3506 0 1283700 -2314.4274 -2314.4274 313.94069 985.73374 -888.01687 844.10519 -2314.4274 0 1283800 -2314.4302 -2314.4302 -412.0916 -300.69758 -511.18921 -424.38801 -2314.4302 0 1283900 -2314.4303 -2314.4303 -11.115754 -39.395536 -5.2619811 11.310256 -2314.4303 0 1284000 -2314.4303 -2314.4303 -3.1143091 -4.3772587 -1.2591589 -3.7065097 -2314.4303 0 1284100 -2314.4303 -2314.4303 -0.49175656 -0.14435268 -0.54491295 -0.78600406 -2314.4303 0 1284200 -2314.4303 -2314.4303 0.24320828 -0.20036094 0.62604939 0.30393641 -2314.4303 0 1284272 -2314.4303 -2314.4303 0.0092235137 -0.001230619 -0.025113512 0.054014672 -2314.4303 0 Loop time of 1.0454 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 = -2314.35060414 -2314.43034137 -2314.43034137 Force two-norm initial, final = 17.8366 7.37832e-05 Force max component initial, final = 16.819 5.83875e-05 Final line search alpha, max atom move = 1 5.83875e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6965 | 0.6965 | 0.6965 | 0.0 | 66.62 Neigh | 0.22679 | 0.22679 | 0.22679 | 0.0 | 21.69 Comm | 0.043494 | 0.043494 | 0.043494 | 0.0 | 4.16 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.05 Other | | 0.078 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 249 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284272 -2313.4897 -2313.4897 4517.3856 -1714.8306 1844.9227 13422.065 -2313.4897 0 1284300 -2313.5437 -2313.5437 -790.80022 -119.79936 -1662.324 -590.27729 -2313.5437 0 1284400 -2313.5489 -2313.5489 -7.3415834 6.5355363 -3.7827865 -24.7775 -2313.5489 0 1284500 -2313.549 -2313.549 -3.30124 -2.708118 2.3335836 -9.5291857 -2313.549 0 1284600 -2313.549 -2313.549 -0.10194093 -0.93094159 -2.977051 3.6021698 -2313.549 0 1284645 -2313.549 -2313.549 0.06089476 0.2689951 0.27846331 -0.36477414 -2313.549 0 Loop time of 0.625545 on 1 procs for 373 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 = -2313.48972351 -2313.54899064 -2313.54899064 Force two-norm initial, final = 15.3498 0.000708368 Force max component initial, final = 14.5142 0.000394448 Final line search alpha, max atom move = 1 0.000394448 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41644 | 0.41644 | 0.41644 | 0.0 | 66.57 Neigh | 0.13643 | 0.13643 | 0.13643 | 0.0 | 21.81 Comm | 0.025779 | 0.025779 | 0.025779 | 0.0 | 4.12 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.05 Other | | 0.04653 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 149 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284645 -2312.8031 -2312.8031 3576.7617 -1469.1975 1421.7889 10777.693 -2312.8031 0 1284700 -2312.8407 -2312.8407 680.37559 297.20627 631.38382 1112.5367 -2312.8407 0 1284800 -2312.8415 -2312.8415 109.3841 113.94195 164.03056 50.179803 -2312.8415 0 1284900 -2312.8416 -2312.8416 -7.7052757 -18.986373 2.0799193 -6.2093732 -2312.8416 0 1285000 -2312.8416 -2312.8416 -1.7783473 -4.2003715 -0.55098864 -0.58368161 -2312.8416 0 1285100 -2312.8416 -2312.8416 4.3686891 2.1492586 6.6871828 4.269626 -2312.8416 0 1285200 -2312.8416 -2312.8416 -0.2780772 -0.68437014 0.069653611 -0.21951508 -2312.8416 0 1285300 -2312.8416 -2312.8416 0.16583852 0.37626769 -0.1050398 0.22628766 -2312.8416 0 1285400 -2312.8416 -2312.8416 -0.011674001 -0.033537707 0.093675733 -0.095160031 -2312.8416 0 1285500 -2312.8416 -2312.8416 -0.007721835 -0.017247542 -0.0036420073 -0.0022759553 -2312.8416 0 1285600 -2312.8416 -2312.8416 -0.0015310321 0.00051079808 -0.0033084217 -0.0017954726 -2312.8416 0 1285700 -2312.8416 -2312.8416 -6.3616165e-05 -0.00085076867 0.00084919842 -0.00018927824 -2312.8416 0 1285732 -2312.8416 -2312.8416 4.3904071e-05 4.8468971e-05 3.9680374e-05 4.3562868e-05 -2312.8416 0 Loop time of 1.62467 on 1 procs for 1087 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.80309868 -2312.84161828 -2312.84161828 Force two-norm initial, final = 12.3273 1.17697e-07 Force max component initial, final = 11.6583 5.24444e-08 Final line search alpha, max atom move = 1 5.24444e-08 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2088 | 1.2088 | 1.2088 | 0.0 | 74.40 Neigh | 0.21699 | 0.21699 | 0.21699 | 0.0 | 13.36 Comm | 0.063115 | 0.063115 | 0.063115 | 0.0 | 3.88 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.06 Other | | 0.1346 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 239 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285732 -2312.2962 -2312.2962 2687.0737 -1040.241 1063.6425 8037.8196 -2312.2962 0 1285800 -2312.317 -2312.317 -60.537279 177.77407 -471.71692 112.33102 -2312.317 0 1285900 -2312.3176 -2312.3176 4.9238771 10.48073 2.1541141 2.1367872 -2312.3176 0 1286000 -2312.3176 -2312.3176 25.902754 26.325584 74.299148 -22.91647 -2312.3176 0 1286100 -2312.3176 -2312.3176 0.47881163 0.72383089 0.47669777 0.23590623 -2312.3176 0 1286200 -2312.3176 -2312.3176 -0.2113141 -0.6385328 0.12973576 -0.12514527 -2312.3176 0 1286300 -2312.3176 -2312.3176 0.18654052 0.31663273 -0.16888199 0.41187083 -2312.3176 0 1286400 -2312.3176 -2312.3176 0.25880476 0.46700273 0.0044548385 0.30495671 -2312.3176 0 1286500 -2312.3176 -2312.3176 0.020845404 0.027123297 0.010128117 0.025284797 -2312.3176 0 1286600 -2312.3176 -2312.3176 -0.00054209233 -0.0010533338 0.0003248935 -0.00089783668 -2312.3176 0 1286700 -2312.3176 -2312.3176 -4.2980476e-07 6.7187936e-06 -1.2925172e-05 4.9169637e-06 -2312.3176 0 1286800 -2312.3176 -2312.3176 5.4651216e-07 4.6796793e-07 9.4291449e-07 2.2865406e-07 -2312.3176 0 1286846 -2312.3176 -2312.3176 1.3109179e-08 -7.5573906e-08 1.963328e-08 9.5268163e-08 -2312.3176 0 Loop time of 1.64458 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.29620835 -2312.31759516 -2312.31759516 Force two-norm initial, final = 9.17874 1.37345e-10 Force max component initial, final = 8.69672 1.03077e-10 Final line search alpha, max atom move = 1 1.03077e-10 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2403 | 1.2403 | 1.2403 | 0.0 | 75.42 Neigh | 0.20206 | 0.20206 | 0.20206 | 0.0 | 12.29 Comm | 0.063157 | 0.063157 | 0.063157 | 0.0 | 3.84 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.06 Other | | 0.1378 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 Neighbor list builds = 223 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 : 1286846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286846 -2311.9729 -2311.9729 1626.0792 -809.67994 630.36012 5057.5574 -2311.9729 0 1286900 -2311.9813 -2311.9813 -571.0196 -549.65833 -449.17013 -714.23035 -2311.9813 0 1287000 -2311.9817 -2311.9817 -3.4572011 5.6075702 20.633627 -36.6128 -2311.9817 0 1287100 -2311.9817 -2311.9817 13.497027 12.511564 19.948825 8.0306925 -2311.9817 0 1287200 -2311.9817 -2311.9817 -0.090505142 -0.079851883 -0.095286535 -0.096377007 -2311.9817 0 1287300 -2311.9817 -2311.9817 0.0046832631 0.0036435008 0.0067547363 0.0036515522 -2311.9817 0 1287400 -2311.9817 -2311.9817 -0.0067641049 -0.011589081 -0.0032330256 -0.0054702082 -2311.9817 0 1287500 -2311.9817 -2311.9817 4.0533774e-05 -4.4373807e-05 0.00022351395 -5.7538822e-05 -2311.9817 0 1287555 -2311.9817 -2311.9817 -1.8767712e-05 -2.5564089e-05 -1.1472952e-05 -1.9266095e-05 -2311.9817 0 Loop time of 1.07423 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 = -2311.97293723 -2311.98166323 -2311.98166323 Force two-norm initial, final = 5.79737 3.94471e-08 Force max component initial, final = 5.47321 2.76689e-08 Final line search alpha, max atom move = 1 2.76689e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78967 | 0.78967 | 0.78967 | 0.0 | 73.51 Neigh | 0.15247 | 0.15247 | 0.15247 | 0.0 | 14.19 Comm | 0.042344 | 0.042344 | 0.042344 | 0.0 | 3.94 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.06 Other | | 0.08899 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 166 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287555 -2311.833 -2311.833 800.95596 -249.72101 288.45669 2364.1322 -2311.833 0 1287600 -2311.8347 -2311.8347 34.609434 58.298106 35.375689 10.154509 -2311.8347 0 1287700 -2311.8348 -2311.8348 4.2422676 21.031343 -11.300595 2.9960541 -2311.8348 0 1287800 -2311.8348 -2311.8348 -3.9861648 -7.5516246 -0.60917648 -3.7976933 -2311.8348 0 1287900 -2311.8348 -2311.8348 -0.94567668 -0.87239579 -0.43818856 -1.5264457 -2311.8348 0 1288000 -2311.8348 -2311.8348 -0.078201823 -0.054203548 -0.090754137 -0.089647785 -2311.8348 0 1288020 -2311.8348 -2311.8348 -0.075386091 -0.15579715 0.0072405463 -0.077601673 -2311.8348 0 Loop time of 0.722723 on 1 procs for 465 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.83304494 -2311.83481649 -2311.83481649 Force two-norm initial, final = 2.68052 0.000236576 Force max component initial, final = 2.55873 0.000168632 Final line search alpha, max atom move = 1 0.000168632 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51829 | 0.51829 | 0.51829 | 0.0 | 71.71 Neigh | 0.11646 | 0.11646 | 0.11646 | 0.0 | 16.11 Comm | 0.02911 | 0.02911 | 0.02911 | 0.0 | 4.03 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.05 Other | | 0.05842 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288020 -2311.8759 -2311.8759 -263.60467 59.305402 -102.39089 -747.72854 -2311.8759 0 1288100 -2311.876 -2311.876 3.2684181 28.732044 -25.049904 6.1231148 -2311.876 0 1288200 -2311.876 -2311.876 0.90147743 0.83218962 1.9262308 -0.053988106 -2311.876 0 1288300 -2311.876 -2311.876 0.64664108 -1.2754258 1.3830852 1.8322639 -2311.876 0 1288371 -2311.876 -2311.876 -0.23950554 -0.24952672 -0.23481701 -0.2341729 -2311.876 0 Loop time of 0.545611 on 1 procs for 351 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.87589627 -2311.87603715 -2311.87603715 Force two-norm initial, final = 0.839443 0.000667446 Force max component initial, final = 0.809325 0.000270077 Final line search alpha, max atom move = 1 0.000270077 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38521 | 0.38521 | 0.38521 | 0.0 | 70.60 Neigh | 0.093525 | 0.093525 | 0.093525 | 0.0 | 17.14 Comm | 0.022367 | 0.022367 | 0.022367 | 0.0 | 4.10 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.05 Other | | 0.04414 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288371 -2312.1019 -2312.1019 -1096.2588 523.22065 -425.38926 -3386.6079 -2312.1019 0 1288400 -2312.1056 -2312.1056 -59.025257 377.03574 -205.43752 -348.674 -2312.1056 0 1288500 -2312.1059 -2312.1059 -21.55184 -25.145728 7.5336807 -47.043474 -2312.1059 0 1288600 -2312.1059 -2312.1059 -9.5643394 -0.85119783 -20.213545 -7.6282751 -2312.1059 0 1288700 -2312.1059 -2312.1059 0.42567302 0.80823546 0.29568199 0.17310162 -2312.1059 0 1288800 -2312.1059 -2312.1059 -0.02080254 -0.038599127 -0.010115283 -0.013693209 -2312.1059 0 1288870 -2312.1059 -2312.1059 0.024211679 0.02993509 0.06069845 -0.017998504 -2312.1059 0 Loop time of 0.731845 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.10190396 -2312.1058527 -2312.1058527 Force two-norm initial, final = 3.87103 7.61143e-05 Force max component initial, final = 3.66552 6.56925e-05 Final line search alpha, max atom move = 1 6.56925e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54561 | 0.54561 | 0.54561 | 0.0 | 74.55 Neigh | 0.095247 | 0.095247 | 0.095247 | 0.0 | 13.01 Comm | 0.028791 | 0.028791 | 0.028791 | 0.0 | 3.93 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.06 Other | | 0.06167 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288870 -2312.5107 -2312.5107 -1949.6501 846.78808 -747.94637 -5947.7922 -2312.5107 0 1288900 -2312.5226 -2312.5226 -389.97792 -262.98454 66.172639 -973.12187 -2312.5226 0 1289000 -2312.5235 -2312.5235 -8.2502479 50.77901 -23.297554 -52.232199 -2312.5235 0 1289100 -2312.5235 -2312.5235 4.8020358 29.650167 -5.137323 -10.106737 -2312.5235 0 1289200 -2312.5235 -2312.5235 0.24996247 -2.8385459 2.3163405 1.2720927 -2312.5235 0 1289289 -2312.5235 -2312.5235 0.040294923 0.29739816 -0.093040622 -0.083472771 -2312.5235 0 Loop time of 0.736044 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.51066222 -2312.52349893 -2312.52349893 Force two-norm initial, final = 6.79904 0.000358401 Force max component initial, final = 6.4371 0.000321809 Final line search alpha, max atom move = 1 0.000321809 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4604 | 0.4604 | 0.4604 | 0.0 | 62.55 Neigh | 0.19082 | 0.19082 | 0.19082 | 0.0 | 25.92 Comm | 0.031913 | 0.031913 | 0.031913 | 0.0 | 4.34 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.05 Other | | 0.05245 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 211 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289289 -2313.1005 -2313.1005 -2831.5835 1070.2537 -1101.1572 -8463.847 -2313.1005 0 1289300 -2313.1221 -2313.1221 778.77111 1906.0748 440.60506 -10.366517 -2313.1221 0 1289400 -2313.1267 -2313.1267 -34.637337 -45.331792 -177.34402 118.7638 -2313.1267 0 1289500 -2313.1269 -2313.1269 9.7701847 -5.8028443 12.181535 22.931864 -2313.1269 0 1289600 -2313.127 -2313.127 1.8161422 0.97038016 1.935214 2.5428324 -2313.127 0 1289700 -2313.127 -2313.127 0.057848492 -0.091869098 0.13467109 0.13074348 -2313.127 0 1289800 -2313.127 -2313.127 -0.071978499 -0.039615306 -0.096852762 -0.079467429 -2313.127 0 1289900 -2313.127 -2313.127 -0.1007429 -0.018944544 -0.1473653 -0.13591886 -2313.127 0 1290000 -2313.127 -2313.127 -0.0057812395 0.066255365 -0.13054171 0.046942632 -2313.127 0 1290100 -2313.127 -2313.127 0.074227077 0.081705204 0.073170579 0.067805449 -2313.127 0 1290200 -2313.127 -2313.127 0.0031936088 -0.0016564675 0.0020603744 0.0091769195 -2313.127 0 1290300 -2313.127 -2313.127 0.0001365574 -0.0011097138 0.0012462029 0.00027318304 -2313.127 0 1290400 -2313.127 -2313.127 -9.5179262e-05 -9.0921187e-05 -8.8219409e-05 -0.00010639719 -2313.127 0 1290499 -2313.127 -2313.127 8.8893118e-08 1.7518586e-07 4.9249086e-08 4.2244403e-08 -2313.127 0 Loop time of 1.74622 on 1 procs for 1210 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.10046478 -2313.1269541 -2313.1269541 Force two-norm initial, final = 9.66189 2.17245e-10 Force max component initial, final = 9.15876 1.89522e-10 Final line search alpha, max atom move = 1 1.89522e-10 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3271 | 1.3271 | 1.3271 | 0.0 | 76.00 Neigh | 0.20047 | 0.20047 | 0.20047 | 0.0 | 11.48 Comm | 0.067535 | 0.067535 | 0.067535 | 0.0 | 3.87 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.06 Other | | 0.1498 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 222 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290499 -2313.868 -2313.868 -3534.3882 1408.4463 -1352.6154 -10658.995 -2313.868 0 1290500 -2313.87 -2313.87 1688.6854 2871.77 1888.7382 305.54794 -2313.87 0 1290600 -2313.9109 -2313.9109 -31.054998 21.043772 -117.96231 3.7535472 -2313.9109 0 1290700 -2313.9114 -2313.9114 -3.3990158 43.594715 -30.23691 -23.554853 -2313.9114 0 1290800 -2313.9114 -2313.9114 5.3064053 -6.5166515 9.2764437 13.159424 -2313.9114 0 1290900 -2313.9114 -2313.9114 -0.5466557 0.18638256 -2.1967995 0.37044987 -2313.9114 0 1291000 -2313.9114 -2313.9114 -0.017835363 -0.033967004 0.0017153813 -0.021254466 -2313.9114 0 1291100 -2313.9114 -2313.9114 0.0021438389 0.0057800009 -0.003402042 0.0040535577 -2313.9114 0 1291200 -2313.9114 -2313.9114 -0.00020845915 -0.00081994011 0.0020301472 -0.0018355846 -2313.9114 0 1291300 -2313.9114 -2313.9114 1.2251769e-07 9.1108531e-07 -6.7103182e-07 1.2749957e-07 -2313.9114 0 1291372 -2313.9114 -2313.9114 9.0544313e-08 9.6391669e-08 1.5658983e-07 1.8651436e-08 -2313.9114 0 Loop time of 1.31268 on 1 procs for 873 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.86798675 -2313.91141206 -2313.91141206 Force two-norm initial, final = 12.1812 2.44028e-10 Force max component initial, final = 11.5316 1.69368e-10 Final line search alpha, max atom move = 1 1.69368e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95602 | 0.95602 | 0.95602 | 0.0 | 72.83 Neigh | 0.19522 | 0.19522 | 0.19522 | 0.0 | 14.87 Comm | 0.05231 | 0.05231 | 0.05231 | 0.0 | 3.98 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.05 Other | | 0.1082 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 217 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291372 -2314.7993 -2314.7993 -4188.2877 1749.5856 -1647.6113 -12666.837 -2314.7993 0 1291400 -2314.8567 -2314.8567 -443.6314 1824.6455 -2062.6436 -1092.896 -2314.8567 0 1291500 -2314.8614 -2314.8614 297.86646 366.55128 6.5873549 520.46076 -2314.8614 0 1291600 -2314.8615 -2314.8615 -36.990948 -43.14861 -26.196152 -41.628081 -2314.8615 0 1291700 -2314.8615 -2314.8615 1.1575417 -3.3015351 1.0433459 5.7308143 -2314.8615 0 1291800 -2314.8615 -2314.8615 1.0543628 0.1768177 0.068010599 2.9182601 -2314.8615 0 1291900 -2314.8615 -2314.8615 0.57284137 0.4979898 0.27490024 0.94563406 -2314.8615 0 1292000 -2314.8615 -2314.8615 0.42736102 0.57345563 0.51056858 0.19805884 -2314.8615 0 1292100 -2314.8615 -2314.8615 -0.66351132 -0.59483933 -1.6051182 0.20942358 -2314.8615 0 1292200 -2314.8615 -2314.8615 -0.050563986 -0.38730577 0.35875711 -0.12314329 -2314.8615 0 1292300 -2314.8615 -2314.8615 0.00033107261 0.0029625055 0.0045248207 -0.0064941084 -2314.8615 0 1292400 -2314.8615 -2314.8615 -2.3882541e-06 2.2485527e-05 1.0718956e-05 -4.0369246e-05 -2314.8615 0 1292500 -2314.8615 -2314.8615 1.2245409e-06 4.4847975e-06 1.3387859e-06 -2.1499608e-06 -2314.8615 0 1292600 -2314.8615 -2314.8615 6.5956521e-08 1.0140538e-07 -1.3573452e-08 1.1003763e-07 -2314.8615 0 1292649 -2314.8615 -2314.8615 1.811935e-08 3.9774596e-08 1.6898673e-08 -2.3152184e-09 -2314.8615 0 Loop time of 1.80365 on 1 procs for 1277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.79925544 -2314.86151877 -2314.86151877 Force two-norm initial, final = 14.4906 6.01985e-11 Force max component initial, final = 13.7001 4.30022e-11 Final line search alpha, max atom move = 1 4.30022e-11 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3982 | 1.3982 | 1.3982 | 0.0 | 77.52 Neigh | 0.17828 | 0.17828 | 0.17828 | 0.0 | 9.88 Comm | 0.068176 | 0.068176 | 0.068176 | 0.0 | 3.78 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.06 Other | | 0.1577 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 198 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292649 -2315.8643 -2315.8643 -4724.3772 1953.9714 -2003.8708 -14123.232 -2315.8643 0 1292700 -2315.939 -2315.939 19.167374 249.19572 -410.97346 219.27986 -2315.939 0 1292800 -2315.9435 -2315.9435 -20.582331 -22.420418 -13.683441 -25.643133 -2315.9435 0 1292900 -2315.9436 -2315.9436 21.963691 -18.392923 41.462998 42.820998 -2315.9436 0 1293000 -2315.9436 -2315.9436 0.30732518 -4.1546713 2.4410695 2.6355773 -2315.9436 0 1293100 -2315.9436 -2315.9436 0.059957091 0.089273582 -0.037403302 0.12800099 -2315.9436 0 1293184 -2315.9436 -2315.9436 0.077736512 0.074719726 0.027304362 0.13118545 -2315.9436 0 Loop time of 0.88603 on 1 procs for 535 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.86427748 -2315.94356033 -2315.94356033 Force two-norm initial, final = 16.1845 0.000187785 Force max component initial, final = 15.2704 0.000141847 Final line search alpha, max atom move = 1 0.000141847 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58535 | 0.58535 | 0.58535 | 0.0 | 66.06 Neigh | 0.19469 | 0.19469 | 0.19469 | 0.0 | 21.97 Comm | 0.037907 | 0.037907 | 0.037907 | 0.0 | 4.28 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.05 Other | | 0.06752 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 216 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293184 -2317.0054 -2317.0054 -5013.677 2045.4774 -2298.264 -14788.244 -2317.0054 0 1293200 -2317.0796 -2317.0796 -53.385586 -1716.4223 170.05443 1386.2111 -2317.0796 0 1293300 -2317.0925 -2317.0925 50.145976 47.405526 60.122096 42.910305 -2317.0925 0 1293400 -2317.093 -2317.093 2.7961714 -7.7089981 24.139792 -8.0422799 -2317.093 0 1293500 -2317.093 -2317.093 -1.687851 0.88265237 -2.4173918 -3.5288137 -2317.093 0 1293600 -2317.093 -2317.093 -1.9983964 -0.47184492 0.14340649 -5.6667509 -2317.093 0 1293700 -2317.093 -2317.093 1.3885999 1.7093218 2.3000248 0.15645304 -2317.093 0 1293759 -2317.093 -2317.093 0.22947577 0.21440867 0.030873869 0.44314477 -2317.093 0 Loop time of 1.00869 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.00542125 -2317.09302415 -2317.09302415 Force two-norm initial, final = 16.9777 0.000739541 Force max component initial, final = 15.9836 0.000478992 Final line search alpha, max atom move = 1 0.000478992 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63148 | 0.63148 | 0.63148 | 0.0 | 62.60 Neigh | 0.25923 | 0.25923 | 0.25923 | 0.0 | 25.70 Comm | 0.044249 | 0.044249 | 0.044249 | 0.0 | 4.39 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.05 Other | | 0.07312 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 288 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293759 -2318.1147 -2318.1147 -4716.795 2193.8336 -2400.8045 -13943.414 -2318.1147 0 1293800 -2318.191 -2318.191 262.72347 -60.578485 721.41935 127.32953 -2318.191 0 1293900 -2318.1941 -2318.1941 -10.283827 -13.124124 -12.194295 -5.5330607 -2318.1941 0 1294000 -2318.1941 -2318.1941 -16.702217 -32.283785 42.374801 -60.197667 -2318.1941 0 1294100 -2318.1941 -2318.1941 -0.99798846 0.90185593 -4.8238005 0.92797914 -2318.1941 0 1294200 -2318.1941 -2318.1941 2.5328943 2.0194776 4.3180824 1.2611229 -2318.1941 0 1294215 -2318.1941 -2318.1941 0.31347496 0.37676251 0.29956966 0.26409271 -2318.1941 0 Loop time of 0.775719 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.1146569 -2318.1941294 -2318.1941294 Force two-norm initial, final = 16.0993 0.000986513 Force max component initial, final = 15.0649 0.000406865 Final line search alpha, max atom move = 1 0.000406865 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49466 | 0.49466 | 0.49466 | 0.0 | 63.77 Neigh | 0.18902 | 0.18902 | 0.18902 | 0.0 | 24.37 Comm | 0.034066 | 0.034066 | 0.034066 | 0.0 | 4.39 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.05 Other | | 0.05747 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 212 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294215 -2319.0261 -2319.0261 -3878.5697 2125.5322 -2373.9716 -11387.27 -2319.0261 0 1294300 -2319.0773 -2319.0773 0.55863429 -24.082492 -69.809715 95.56811 -2319.0773 0 1294400 -2319.0781 -2319.0781 5.5353707 -0.093811205 12.141777 4.5581465 -2319.0781 0 1294500 -2319.0781 -2319.0781 0.77862561 -9.95152 6.4217914 5.8656055 -2319.0781 0 1294600 -2319.0781 -2319.0781 -1.6703155 -7.015181 0.92978932 1.0744452 -2319.0781 0 1294700 -2319.0781 -2319.0781 2.1406691 0.63679253 4.0789444 1.7062703 -2319.0781 0 1294800 -2319.0781 -2319.0781 0.1891816 0.061958642 0.15520615 0.35038001 -2319.0781 0 1294900 -2319.0781 -2319.0781 0.26117289 0.06883283 0.39798845 0.31669738 -2319.0781 0 1295000 -2319.0781 -2319.0781 -0.0040364587 -0.010614738 -0.0013577073 -0.00013693113 -2319.0781 0 1295100 -2319.0781 -2319.0781 0.00029706686 0.00018154154 0.00052112374 0.00018853528 -2319.0781 0 1295200 -2319.0781 -2319.0781 -0.00013449814 -0.00042832222 5.5680539e-05 -3.085273e-05 -2319.0781 0 1295288 -2319.0781 -2319.0781 1.830698e-08 -5.9718004e-07 5.22109e-08 5.9989009e-07 -2319.0781 0 Loop time of 1.5535 on 1 procs for 1073 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.02612789 -2319.07814952 -2319.07814952 Force two-norm initial, final = 13.2766 1.15981e-08 Force max component initial, final = 12.299 2.55802e-09 Final line search alpha, max atom move = 1 2.55802e-09 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1668 | 1.1668 | 1.1668 | 0.0 | 75.11 Neigh | 0.19153 | 0.19153 | 0.19153 | 0.0 | 12.33 Comm | 0.060998 | 0.060998 | 0.060998 | 0.0 | 3.93 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.06 Other | | 0.1331 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 214 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295288 -2319.528 -2319.528 -2049.605 2040.5471 -2114.7104 -6074.6518 -2319.528 0 1295300 -2319.5404 -2319.5404 -222.79233 -153.37811 -94.019626 -420.97924 -2319.5404 0 1295400 -2319.543 -2319.543 188.72352 383.28567 248.18443 -65.299556 -2319.543 0 1295500 -2319.5431 -2319.5431 0.44605869 -11.874276 13.123045 0.089407578 -2319.5431 0 1295600 -2319.5431 -2319.5431 -0.89577094 -0.81506469 -1.9689781 0.096729958 -2319.5431 0 1295700 -2319.5431 -2319.5431 0.027930361 -1.3213263 -0.61496571 2.0200831 -2319.5431 0 1295800 -2319.5431 -2319.5431 -0.13692903 -0.037317671 -0.03329621 -0.34017321 -2319.5431 0 1295900 -2319.5431 -2319.5431 0.0082807754 -0.00049176903 -0.0045478752 0.02988197 -2319.5431 0 1296000 -2319.5431 -2319.5431 0.00031782935 -0.0058031741 0.0060248014 0.00073186082 -2319.5431 0 1296100 -2319.5431 -2319.5431 -3.1547153e-05 -2.5092048e-05 -2.6446054e-05 -4.3103358e-05 -2319.5431 0 1296190 -2319.5431 -2319.5431 1.180573e-07 2.0715532e-07 9.6689908e-08 5.0326684e-08 -2319.5431 0 Loop time of 1.31392 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.52804404 -2319.5430729 -2319.5430729 Force two-norm initial, final = 7.5493 3.16398e-10 Force max component initial, final = 6.5593 2.23621e-10 Final line search alpha, max atom move = 1 2.23621e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97851 | 0.97851 | 0.97851 | 0.0 | 74.47 Neigh | 0.17132 | 0.17132 | 0.17132 | 0.0 | 13.04 Comm | 0.05159 | 0.05159 | 0.05159 | 0.0 | 3.93 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.06 Other | | 0.1116 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 192 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 : 1296190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296190 -2319.432 -2319.432 505.61768 1789.8516 -1610.5188 1337.5203 -2319.432 0 1296200 -2319.4327 -2319.4327 6.7341049 46.657339 -111.39307 84.938049 -2319.4327 0 1296300 -2319.4328 -2319.4328 -4.4671954 -7.2483693 -5.4228579 -0.73035901 -2319.4328 0 1296400 -2319.4328 -2319.4328 -0.87537101 -0.020665192 -0.8570804 -1.7483674 -2319.4328 0 1296500 -2319.4328 -2319.4328 0.032991794 -0.17438619 0.10404622 0.16931535 -2319.4328 0 1296600 -2319.4328 -2319.4328 -0.19109979 -1.2773814 0.35045331 0.35362869 -2319.4328 0 1296673 -2319.4328 -2319.4328 0.26923602 0.19742224 0.26637818 0.34390765 -2319.4328 0 Loop time of 0.685666 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 = -2319.43200909 -2319.43280887 -2319.43280887 Force two-norm initial, final = 3.0053 0.000516405 Force max component initial, final = 1.93239 0.000371293 Final line search alpha, max atom move = 1 0.000371293 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52553 | 0.52553 | 0.52553 | 0.0 | 76.65 Neigh | 0.073205 | 0.073205 | 0.073205 | 0.0 | 10.68 Comm | 0.026707 | 0.026707 | 0.026707 | 0.0 | 3.90 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.06 Other | | 0.05973 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 82 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 : 1296673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296673 -2318.6955 -2318.6955 3357.8633 1222.8895 -737.33414 9588.0345 -2318.6955 0 1296700 -2318.7261 -2318.7261 -798.33705 -533.57766 -66.145938 -1795.2876 -2318.7261 0 1296800 -2318.7289 -2318.7289 -18.887784 -15.375136 -19.239256 -22.048958 -2318.7289 0 1296900 -2318.729 -2318.729 50.644474 -41.461753 65.797094 127.59808 -2318.729 0 1297000 -2318.7291 -2318.7291 -4.8102015 -3.087586 -6.7454056 -4.5976128 -2318.7291 0 1297100 -2318.7291 -2318.7291 0.11193711 0.15256814 0.040597934 0.14264525 -2318.7291 0 1297200 -2318.7291 -2318.7291 0.036217334 -0.19979091 0.390412 -0.081969095 -2318.7291 0 1297290 -2318.7291 -2318.7291 0.16178239 0.21326367 0.25355583 0.018527662 -2318.7291 0 Loop time of 0.977717 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.69548418 -2318.72905307 -2318.72905307 Force two-norm initial, final = 10.9263 0.000442558 Force max component initial, final = 10.3519 0.00027382 Final line search alpha, max atom move = 1 0.00027382 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67176 | 0.67176 | 0.67176 | 0.0 | 68.71 Neigh | 0.1881 | 0.1881 | 0.1881 | 0.0 | 19.24 Comm | 0.040514 | 0.040514 | 0.040514 | 0.0 | 4.14 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.05 Other | | 0.07669 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 210 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297290 -2317.4694 -2317.4694 5808.0245 635.01897 56.127634 16732.927 -2317.4694 0 1297300 -2317.5468 -2317.5468 670.24671 908.51726 686.25059 415.97227 -2317.5468 0 1297400 -2317.5655 -2317.5655 -5.7879078 55.01179 -119.06941 46.693893 -2317.5655 0 1297500 -2317.5657 -2317.5657 3.0549381 18.081835 -21.361211 12.44419 -2317.5657 0 1297600 -2317.5657 -2317.5657 -5.5854867 -9.7776896 -0.55392755 -6.424843 -2317.5657 0 1297700 -2317.5657 -2317.5657 0.37757078 5.7190697 4.831235 -9.4175924 -2317.5657 0 1297800 -2317.5657 -2317.5657 -1.6588832 -2.905776 0.51445105 -2.5853246 -2317.5657 0 1297900 -2317.5657 -2317.5657 0.033866674 0.078945327 0.052735386 -0.030080691 -2317.5657 0 1298000 -2317.5657 -2317.5657 -3.4890354e-07 0.0010517701 -0.00086051201 -0.00019230478 -2317.5657 0 1298100 -2317.5657 -2317.5657 -3.5943587e-07 6.7750653e-07 1.9234998e-08 -1.7750491e-06 -2317.5657 0 1298168 -2317.5657 -2317.5657 5.0115717e-09 7.6951763e-09 6.4664754e-09 8.7306351e-10 -2317.5657 0 Loop time of 1.32624 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.46940314 -2317.56567959 -2317.56567959 Force two-norm initial, final = 18.8788 2.90408e-11 Force max component initial, final = 18.0698 8.31375e-12 Final line search alpha, max atom move = 1 8.31375e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95366 | 0.95366 | 0.95366 | 0.0 | 71.91 Neigh | 0.20908 | 0.20908 | 0.20908 | 0.0 | 15.77 Comm | 0.053811 | 0.053811 | 0.053811 | 0.0 | 4.06 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.06 Other | | 0.1087 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 234 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298168 -2316.0029 -2316.0029 7101.1053 -341.18494 550.13136 21094.369 -2316.0029 0 1298200 -2316.1422 -2316.1422 2203.4446 3679.5019 2324.0443 606.78764 -2316.1422 0 1298300 -2316.1501 -2316.1501 -98.550666 -98.186072 -108.13804 -89.327887 -2316.1501 0 1298400 -2316.1501 -2316.1501 4.7890263 31.233693 -22.326891 5.460277 -2316.1501 0 1298500 -2316.1501 -2316.1501 -10.271028 8.9999953 -40.005025 0.19194684 -2316.1501 0 1298600 -2316.1501 -2316.1501 1.1165903 4.0920019 1.3768175 -2.1190486 -2316.1501 0 1298700 -2316.1501 -2316.1501 0.01366314 -0.10697479 0.057372544 0.090591666 -2316.1501 0 1298800 -2316.1501 -2316.1501 0.0024845303 0.028212337 0.020032003 -0.040790749 -2316.1501 0 1298900 -2316.1501 -2316.1501 0.003472371 0.0038094718 0.003834059 0.0027735823 -2316.1501 0 1299000 -2316.1501 -2316.1501 4.3887815e-06 -5.1036713e-07 4.0986009e-06 9.5781107e-06 -2316.1501 0 1299100 -2316.1501 -2316.1501 1.0327969e-07 8.6130405e-08 1.9137013e-07 3.2338534e-08 -2316.1501 0 1299169 -2316.1501 -2316.1501 1.7480149e-07 2.1360412e-07 1.3820753e-07 1.7259282e-07 -2316.1501 0 Loop time of 1.48561 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.00285541 -2316.1501093 -2316.1501093 Force two-norm initial, final = 23.7913 3.44175e-10 Force max component initial, final = 22.7879 2.30885e-10 Final line search alpha, max atom move = 1 2.30885e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0895 | 1.0895 | 1.0895 | 0.0 | 73.33 Neigh | 0.20904 | 0.20904 | 0.20904 | 0.0 | 14.07 Comm | 0.059917 | 0.059917 | 0.059917 | 0.0 | 4.03 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.06 Other | | 0.1261 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 233 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299169 -2314.4991 -2314.4991 7719.4992 -694.73497 851.47226 23001.76 -2314.4991 0 1299200 -2314.6569 -2314.6569 2234.5373 6413.8233 -1463.3666 1753.1551 -2314.6569 0 1299300 -2314.6671 -2314.6671 88.940306 249.46637 98.980635 -81.626091 -2314.6671 0 1299400 -2314.6673 -2314.6673 -36.037814 71.854432 -141.58857 -38.379301 -2314.6673 0 1299500 -2314.6673 -2314.6673 -1.460143 -1.3691504 -2.0231873 -0.9880914 -2314.6673 0 1299600 -2314.6673 -2314.6673 -1.2895919 -2.5605944 -1.2123102 -0.095871038 -2314.6673 0 1299700 -2314.6673 -2314.6673 0.012864032 -0.078713716 0.00088195552 0.11642386 -2314.6673 0 1299800 -2314.6673 -2314.6673 0.0012661476 -0.00062622805 0.0050792849 -0.00065461397 -2314.6673 0 1299900 -2314.6673 -2314.6673 -2.5754097e-05 8.4894306e-05 -0.000276112 0.0001139554 -2314.6673 0 1299975 -2314.6673 -2314.6673 1.7028413e-07 -1.7192536e-08 3.0509903e-07 2.2294589e-07 -2314.6673 0 Loop time of 1.2151 on 1 procs for 806 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.49907958 -2314.66726774 -2314.66726774 Force two-norm initial, final = 25.9289 7.03448e-10 Force max component initial, final = 24.8593 3.29881e-10 Final line search alpha, max atom move = 1 3.29881e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87406 | 0.87406 | 0.87406 | 0.0 | 71.93 Neigh | 0.18863 | 0.18863 | 0.18863 | 0.0 | 15.52 Comm | 0.050132 | 0.050132 | 0.050132 | 0.0 | 4.13 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.06 Other | | 0.1014 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 210 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299975 -2313.084 -2313.084 7434.7178 -1169.3748 945.37142 22528.157 -2313.084 0 1300000 -2313.2271 -2313.2271 -1865.7986 -3684.8682 -2356.2559 443.72828 -2313.2271 0 1300100 -2313.2415 -2313.2415 -511.5132 -1019.8046 -722.86812 208.13315 -2313.2415 0 1300200 -2313.2432 -2313.2432 -78.51415 21.670026 -148.37624 -108.83623 -2313.2432 0 1300300 -2313.2433 -2313.2433 9.8698176 -10.889401 21.194837 19.304017 -2313.2433 0 1300400 -2313.2433 -2313.2433 -3.1594985 -2.2253041 -7.2021777 -0.051013717 -2313.2433 0 1300500 -2313.2433 -2313.2433 0.43038937 0.60222001 0.96902949 -0.2800814 -2313.2433 0 1300600 -2313.2433 -2313.2433 0.28227051 0.42212559 -0.39922909 0.82391504 -2313.2433 0 1300700 -2313.2433 -2313.2433 0.4706331 -0.56898409 1.0452158 0.93566762 -2313.2433 0 1300800 -2313.2433 -2313.2433 0.33905807 0.53296383 0.29316327 0.1910471 -2313.2433 0 1300859 -2313.2433 -2313.2433 -0.01014232 -0.084387525 -0.021486418 0.075446983 -2313.2433 0 Loop time of 1.3162 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 = -2313.08397641 -2313.24329475 -2313.24329475 Force two-norm initial, final = 25.4108 0.000221483 Force max component initial, final = 24.3595 9.13018e-05 Final line search alpha, max atom move = 1 9.13018e-05 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9675 | 0.9675 | 0.9675 | 0.0 | 73.51 Neigh | 0.18475 | 0.18475 | 0.18475 | 0.0 | 14.04 Comm | 0.052156 | 0.052156 | 0.052156 | 0.0 | 3.96 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.06 Other | | 0.1109 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 205 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300859 -2313.8116 -2313.8116 -2730.8466 -594.91385 654.4835 -8252.1094 -2313.8116 0 1300900 -2313.8354 -2313.8354 330.82136 18.596368 662.49514 311.37256 -2313.8354 0 1301000 -2313.837 -2313.837 -10.903316 13.727973 -25.4359 -21.002022 -2313.837 0 1301100 -2313.8371 -2313.8371 -0.92006205 2.4968642 -1.0767975 -4.1802529 -2313.8371 0 1301200 -2313.8371 -2313.8371 -1.0709102 -7.4286064 9.371473 -5.1555972 -2313.8371 0 1301300 -2313.8371 -2313.8371 -2.0068913 -4.823791 -3.7782228 2.58134 -2313.8371 0 1301400 -2313.8371 -2313.8371 -0.29860793 -0.61549313 0.11042945 -0.39076011 -2313.8371 0 1301464 -2313.8371 -2313.8371 -0.0032985979 -0.0016377935 -0.0069973528 -0.0012606474 -2313.8371 0 Loop time of 0.974906 on 1 procs for 605 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.8115614 -2313.83708264 -2313.83708264 Force two-norm initial, final = 9.33381 1.72922e-05 Force max component initial, final = 8.92731 7.56811e-06 Final line search alpha, max atom move = 1 7.56811e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66515 | 0.66515 | 0.66515 | 0.0 | 68.23 Neigh | 0.18696 | 0.18696 | 0.18696 | 0.0 | 19.18 Comm | 0.040522 | 0.040522 | 0.040522 | 0.0 | 4.16 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.05 Other | | 0.08165 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 208 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301464 -2312.4265 -2312.4265 6758.2371 -1467.2899 1157.8213 20584.18 -2312.4265 0 1301500 -2312.5514 -2312.5514 -2002.5299 -1710.4947 -2336.141 -1960.954 -2312.5514 0 1301600 -2312.5575 -2312.5575 -3.3745778 2.9293616 -7.8735835 -5.1795114 -2312.5575 0 1301700 -2312.5576 -2312.5576 -3.5653536 1.5595989 -9.4859615 -2.7696981 -2312.5576 0 1301800 -2312.5577 -2312.5577 5.065732 5.2613344 3.2765637 6.6592978 -2312.5577 0 1301900 -2312.5577 -2312.5577 4.2210051 -3.3247062 2.5154017 13.47232 -2312.5577 0 1302000 -2312.5577 -2312.5577 -0.081109057 -0.80435644 0.21041393 0.35061534 -2312.5577 0 1302100 -2312.5577 -2312.5577 -0.24008581 -1.1880372 -0.84159797 1.3093778 -2312.5577 0 1302190 -2312.5577 -2312.5577 0.0013471552 0.038880175 -0.0095499092 -0.0252888 -2312.5577 0 Loop time of 1.13723 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.42647315 -2312.5576588 -2312.5576588 Force two-norm initial, final = 23.2333 7.66653e-05 Force max component initial, final = 22.2637 4.20755e-05 Final line search alpha, max atom move = 1 4.20755e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79552 | 0.79552 | 0.79552 | 0.0 | 69.95 Neigh | 0.20252 | 0.20252 | 0.20252 | 0.0 | 17.81 Comm | 0.047097 | 0.047097 | 0.047097 | 0.0 | 4.14 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.05 Other | | 0.09137 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59591 ave 59591 max 59591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59591 Ave neighs/atom = 513.716 Neighbor list builds = 225 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302190 -2311.3345 -2311.3345 5860.0789 -1514.0249 1082.1339 18012.128 -2311.3345 0 1302200 -2311.4163 -2311.4163 3162.1668 7137.4072 -628.3374 2977.4305 -2311.4163 0 1302300 -2311.4363 -2311.4363 -276.77328 -185.55503 -375.24749 -269.51733 -2311.4363 0 1302400 -2311.4371 -2311.4371 -160.85874 -36.518944 -258.74283 -187.31445 -2311.4371 0 1302500 -2311.4371 -2311.4371 -3.7948192 -8.617911 -2.4591306 -0.3074159 -2311.4371 0 1302600 -2311.4371 -2311.4371 -1.4443983 -0.20161032 -2.918519 -1.2130656 -2311.4371 0 1302700 -2311.4371 -2311.4371 0.49825584 2.0932431 -0.52197095 -0.076504609 -2311.4371 0 1302800 -2311.4371 -2311.4371 -0.072490932 -0.073129752 -0.083618689 -0.060724355 -2311.4371 0 1302900 -2311.4371 -2311.4371 -0.47347574 -0.56106536 -0.51191682 -0.34744503 -2311.4371 0 1302933 -2311.4371 -2311.4371 0.1318752 -0.06661918 0.11638298 0.34586179 -2311.4371 0 Loop time of 1.18131 on 1 procs for 743 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.33446137 -2311.43710863 -2311.43710863 Force two-norm initial, final = 20.364 0.000403832 Force max component initial, final = 19.4907 0.000374247 Final line search alpha, max atom move = 1 0.000374247 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83318 | 0.83318 | 0.83318 | 0.0 | 70.53 Neigh | 0.2076 | 0.2076 | 0.2076 | 0.0 | 17.57 Comm | 0.047355 | 0.047355 | 0.047355 | 0.0 | 4.01 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.06 Other | | 0.09236 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 Neighbor list builds = 230 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302933 -2310.4212 -2310.4212 4979.358 -1425.5927 898.12872 15465.538 -2310.4212 0 1303000 -2310.4943 -2310.4943 -366.57665 280.2342 -216.80428 -1163.1599 -2310.4943 0 1303100 -2310.4958 -2310.4958 -16.536179 -35.130956 30.241793 -44.719375 -2310.4958 0 1303200 -2310.4958 -2310.4958 -13.990427 -20.338745 -6.6490529 -14.983482 -2310.4958 0 1303300 -2310.4958 -2310.4958 -2.185234 -12.750689 -0.66198624 6.856973 -2310.4958 0 1303400 -2310.4958 -2310.4958 1.109107 1.2977999 0.38252016 1.6470008 -2310.4958 0 1303500 -2310.4958 -2310.4958 0.48211305 0.9002862 0.059265098 0.48678785 -2310.4958 0 1303600 -2310.4958 -2310.4958 0.29334037 0.26361216 0.31365229 0.30275666 -2310.4958 0 1303648 -2310.4958 -2310.4958 -0.033863153 0.077181399 -0.0093697531 -0.16940111 -2310.4958 0 Loop time of 1.1492 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.42119129 -2310.4957986 -2310.4957986 Force two-norm initial, final = 17.4735 0.000414297 Force max component initial, final = 16.742 0.000183381 Final line search alpha, max atom move = 1 0.000183381 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78267 | 0.78267 | 0.78267 | 0.0 | 68.11 Neigh | 0.22922 | 0.22922 | 0.22922 | 0.0 | 19.95 Comm | 0.047661 | 0.047661 | 0.047661 | 0.0 | 4.15 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.05 Other | | 0.08896 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 254 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303648 -2309.6881 -2309.6881 3957.0208 -1210.7494 703.10177 12378.71 -2309.6881 0 1303700 -2309.7352 -2309.7352 380.30881 762.58819 256.07157 122.26666 -2309.7352 0 1303800 -2309.737 -2309.737 -4.328151 107.89931 -47.932271 -72.951489 -2309.737 0 1303900 -2309.737 -2309.737 -14.662849 -36.634353 -8.2388021 0.88460753 -2309.737 0 1304000 -2309.737 -2309.737 -0.78497251 -1.5117882 -0.10465917 -0.73847019 -2309.737 0 1304100 -2309.737 -2309.737 0.32574425 0.14511893 0.81262077 0.019493062 -2309.737 0 1304130 -2309.737 -2309.737 0.028247176 -0.12159907 -0.17665891 0.38299951 -2309.737 0 Loop time of 0.798319 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.68807737 -2309.73703173 -2309.73703173 Force two-norm initial, final = 13.9967 0.000581647 Force max component initial, final = 13.4052 0.000414758 Final line search alpha, max atom move = 1 0.000414758 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52874 | 0.52874 | 0.52874 | 0.0 | 66.23 Neigh | 0.17498 | 0.17498 | 0.17498 | 0.0 | 21.92 Comm | 0.033676 | 0.033676 | 0.033676 | 0.0 | 4.22 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.05 Other | | 0.06039 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 194 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304130 -2309.1317 -2309.1317 2991.7517 -947.26126 515.83091 9406.6855 -2309.1317 0 1304200 -2309.1593 -2309.1593 174.62071 532.03586 -208.48862 200.31488 -2309.1593 0 1304300 -2309.1603 -2309.1603 -40.328059 -9.1608018 -11.829871 -99.993504 -2309.1603 0 1304400 -2309.1603 -2309.1603 -1.2291201 -8.5450452 1.9464022 2.9112826 -2309.1603 0 1304500 -2309.1603 -2309.1603 -0.11113094 -0.28371335 0.32061064 -0.37029011 -2309.1603 0 1304512 -2309.1603 -2309.1603 0.19821687 0.46771742 0.27883774 -0.15190455 -2309.1603 0 Loop time of 0.618282 on 1 procs for 382 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.13169357 -2309.16030199 -2309.16030199 Force two-norm initial, final = 10.6354 0.000640524 Force max component initial, final = 10.1898 0.000506781 Final line search alpha, max atom move = 1 0.000506781 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41824 | 0.41824 | 0.41824 | 0.0 | 67.65 Neigh | 0.12634 | 0.12634 | 0.12634 | 0.0 | 20.43 Comm | 0.025727 | 0.025727 | 0.025727 | 0.0 | 4.16 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.05 Other | | 0.04754 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 140 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 : 1304512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304512 -2308.749 -2308.749 1996.6995 -798.13182 350.80643 6437.424 -2308.749 0 1304600 -2308.7623 -2308.7623 -95.419047 -90.254922 71.481476 -267.48369 -2308.7623 0 1304700 -2308.7626 -2308.7626 -11.930666 6.1413435 -36.416616 -5.5167241 -2308.7626 0 1304800 -2308.7626 -2308.7626 1.2278916 3.7528914 0.085455019 -0.15467166 -2308.7626 0 1304900 -2308.7626 -2308.7626 1.3802753 -0.26444501 1.4729431 2.9323279 -2308.7626 0 1305000 -2308.7626 -2308.7626 0.37670712 0.23232683 0.4147293 0.48306523 -2308.7626 0 1305031 -2308.7626 -2308.7626 -0.40036729 -0.31237546 -0.45809073 -0.43063569 -2308.7626 0 Loop time of 0.807845 on 1 procs for 519 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.74897815 -2308.76261644 -2308.76261644 Force two-norm initial, final = 7.29588 0.000852375 Force max component initial, final = 6.97491 0.000496409 Final line search alpha, max atom move = 1 0.000496409 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56811 | 0.56811 | 0.56811 | 0.0 | 70.32 Neigh | 0.14053 | 0.14053 | 0.14053 | 0.0 | 17.40 Comm | 0.033432 | 0.033432 | 0.033432 | 0.0 | 4.14 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.05 Other | | 0.06526 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59472 ave 59472 max 59472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59472 Ave neighs/atom = 512.69 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305031 -2308.5363 -2308.5363 1220.7019 -263.75827 237.87594 3687.9882 -2308.5363 0 1305100 -2308.5406 -2308.5406 -30.558658 26.329168 -94.934231 -23.070912 -2308.5406 0 1305200 -2308.5407 -2308.5407 -3.3587479 -12.818607 16.725194 -13.982831 -2308.5407 0 1305300 -2308.5407 -2308.5407 -0.26907574 0.85618077 -0.071300558 -1.5921074 -2308.5407 0 1305400 -2308.5407 -2308.5407 -0.40629166 -0.74563212 -0.84247902 0.36923616 -2308.5407 0 1305500 -2308.5407 -2308.5407 0.2339211 0.26807297 0.24417303 0.18951729 -2308.5407 0 1305600 -2308.5407 -2308.5407 -0.07938176 -0.23550488 -0.26976112 0.26712072 -2308.5407 0 1305700 -2308.5407 -2308.5407 -0.0044197782 0.15138023 0.14238113 -0.3070207 -2308.5407 0 1305800 -2308.5407 -2308.5407 -0.011942183 0.027375615 -0.038158975 -0.025043189 -2308.5407 0 1305900 -2308.5407 -2308.5407 -0.023811605 -0.034093956 -0.003230872 -0.034109986 -2308.5407 0 1306000 -2308.5407 -2308.5407 -0.00049580658 6.5313022e-05 -0.0026626966 0.0011099638 -2308.5407 0 1306074 -2308.5407 -2308.5407 -9.2491165e-05 0.00017192912 -0.00014618794 -0.00030321467 -2308.5407 0 Loop time of 1.47175 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.53631713 -2308.54070949 -2308.54070949 Force two-norm initial, final = 4.1548 4.14588e-07 Force max component initial, final = 3.99654 3.28584e-07 Final line search alpha, max atom move = 1 3.28584e-07 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1394 | 1.1394 | 1.1394 | 0.0 | 77.42 Neigh | 0.14506 | 0.14506 | 0.14506 | 0.0 | 9.86 Comm | 0.056322 | 0.056322 | 0.056322 | 0.0 | 3.83 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.06 Other | | 0.1299 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 160 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306074 -2308.4918 -2308.4918 213.47215 -100.91464 29.949565 711.38151 -2308.4918 0 1306100 -2308.492 -2308.492 -93.157951 -11.68274 -201.77463 -66.016481 -2308.492 0 1306200 -2308.492 -2308.492 -2.1552519 -1.1142573 -4.6805835 -0.67091488 -2308.492 0 1306300 -2308.492 -2308.492 -0.57605625 -2.9028229 -1.6034295 2.7780837 -2308.492 0 1306400 -2308.492 -2308.492 -0.29963725 -0.64505337 -0.054416452 -0.19944194 -2308.492 0 1306500 -2308.492 -2308.492 0.00010551788 -0.011985607 0.046764178 -0.034462017 -2308.492 0 1306600 -2308.492 -2308.492 0.00049424001 0.00026891906 -0.0013392429 0.0025530438 -2308.492 0 1306700 -2308.492 -2308.492 -6.6938947e-05 -7.8033927e-05 0.00011690167 -0.00023968458 -2308.492 0 1306800 -2308.492 -2308.492 1.0163477e-05 6.9620315e-06 1.3398938e-05 1.0129461e-05 -2308.492 0 1306900 -2308.492 -2308.492 2.2972767e-08 7.7950202e-08 2.6863031e-09 -1.1718204e-08 -2308.492 0 1306950 -2308.492 -2308.492 -5.2743005e-09 -2.4106163e-09 -1.8116929e-08 4.7046437e-09 -2308.492 0 Loop time of 1.19267 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.49177389 -2308.49197089 -2308.49197089 Force two-norm initial, final = 0.812987 3.43795e-11 Force max component initial, final = 0.770973 1.96349e-11 Final line search alpha, max atom move = 1 1.96349e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97927 | 0.97927 | 0.97927 | 0.0 | 82.11 Neigh | 0.059564 | 0.059564 | 0.059564 | 0.0 | 4.99 Comm | 0.043448 | 0.043448 | 0.043448 | 0.0 | 3.64 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.06 Other | | 0.1095 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59447 ave 59447 max 59447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59447 Ave neighs/atom = 512.474 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 : 1306950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306950 -2308.6157 -2308.6157 -563.71185 278.91126 -70.850517 -1899.1963 -2308.6157 0 1307000 -2308.6169 -2308.6169 -148.38215 -83.581671 -105.28944 -256.27535 -2308.6169 0 1307100 -2308.6169 -2308.6169 -32.566335 -56.875505 2.4408796 -43.264379 -2308.6169 0 1307200 -2308.617 -2308.617 -7.9327676 -12.179001 -5.5254099 -6.0938918 -2308.617 0 1307300 -2308.617 -2308.617 0.084506172 0.058507163 0.041434439 0.15357691 -2308.617 0 1307400 -2308.617 -2308.617 0.0014335217 0.024476119 0.011557643 -0.031733197 -2308.617 0 1307500 -2308.617 -2308.617 0.00014696691 0.00022275831 0.00015540648 6.2735927e-05 -2308.617 0 1307600 -2308.617 -2308.617 4.6323025e-06 -0.00019726801 -8.9204446e-05 0.00030036936 -2308.617 0 1307700 -2308.617 -2308.617 -3.7181485e-07 -1.2689132e-06 6.5164258e-07 -4.9817396e-07 -2308.617 0 1307767 -2308.617 -2308.617 4.6433318e-08 1.8567704e-07 -3.0911769e-09 -4.3285904e-08 -2308.617 0 Loop time of 1.17817 on 1 procs for 817 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.61568135 -2308.61695021 -2308.61695021 Force two-norm initial, final = 2.15847 2.19017e-10 Force max component initial, final = 2.05833 2.01224e-10 Final line search alpha, max atom move = 1 2.01224e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91021 | 0.91021 | 0.91021 | 0.0 | 77.26 Neigh | 0.1201 | 0.1201 | 0.1201 | 0.0 | 10.19 Comm | 0.044999 | 0.044999 | 0.044999 | 0.0 | 3.82 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.102 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307767 -2308.9081 -2308.9081 -1439.7237 527.60747 -253.65498 -4593.1236 -2308.9081 0 1307800 -2308.9148 -2308.9148 250.28484 521.377 -181.68134 411.15886 -2308.9148 0 1307900 -2308.9155 -2308.9155 -119.91348 -47.944694 -164.78988 -147.00585 -2308.9155 0 1308000 -2308.9155 -2308.9155 10.022535 -32.275968 22.030543 40.31303 -2308.9155 0 1308100 -2308.9155 -2308.9155 -2.9903207 0.8309965 -12.014427 2.2124686 -2308.9155 0 1308200 -2308.9155 -2308.9155 0.36608022 -0.072560824 0.28121297 0.88958851 -2308.9155 0 1308246 -2308.9155 -2308.9155 0.058830162 0.0018809749 0.27584558 -0.10123607 -2308.9155 0 Loop time of 0.797157 on 1 procs for 479 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 = -2308.90810157 -2308.91551095 -2308.91551095 Force two-norm initial, final = 5.19844 0.000460885 Force max component initial, final = 4.97774 0.000298912 Final line search alpha, max atom move = 1 0.000298912 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5364 | 0.5364 | 0.5364 | 0.0 | 67.29 Neigh | 0.16733 | 0.16733 | 0.16733 | 0.0 | 20.99 Comm | 0.032964 | 0.032964 | 0.032964 | 0.0 | 4.14 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.05 Other | | 0.05996 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 184 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308246 -2309.3717 -2309.3717 -2263.8166 758.1069 -376.50538 -7173.0513 -2309.3717 0 1308300 -2309.3894 -2309.3894 -81.368111 -236.68136 48.556986 -55.979956 -2309.3894 0 1308400 -2309.3901 -2309.3901 27.11224 3.7189015 42.282721 35.335099 -2309.3901 0 1308500 -2309.3901 -2309.3901 -3.3237731 2.4894484 2.8972396 -15.358007 -2309.3901 0 1308600 -2309.3901 -2309.3901 5.5626488 2.7555447 12.241791 1.6906111 -2309.3901 0 1308700 -2309.3901 -2309.3901 0.10889906 0.50586023 1.278945 -1.4581081 -2309.3901 0 1308800 -2309.3901 -2309.3901 -0.52626486 0.14859847 -1.0643516 -0.6630414 -2309.3901 0 1308877 -2309.3901 -2309.3901 -0.27201742 0.026267183 -0.33787052 -0.50444893 -2309.3901 0 Loop time of 0.987169 on 1 procs for 631 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.3716944 -2309.39013605 -2309.39013605 Force two-norm initial, final = 8.11074 0.000675624 Force max component initial, final = 7.77277 0.000546625 Final line search alpha, max atom move = 1 0.000546625 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70331 | 0.70331 | 0.70331 | 0.0 | 71.24 Neigh | 0.16547 | 0.16547 | 0.16547 | 0.0 | 16.76 Comm | 0.039467 | 0.039467 | 0.039467 | 0.0 | 4.00 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.05 Other | | 0.07825 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59551 ave 59551 max 59551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59551 Ave neighs/atom = 513.371 Neighbor list builds = 182 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308877 -2310.0104 -2310.0104 -3106.2766 902.26975 -544.3169 -9676.7826 -2310.0104 0 1308900 -2310.0403 -2310.0403 1184.522 870.48058 -504.01624 3187.1017 -2310.0403 0 1309000 -2310.0446 -2310.0446 -132.17701 -307.80348 -28.89221 -59.835331 -2310.0446 0 1309100 -2310.0447 -2310.0447 17.285582 -9.2363649 3.5564881 57.536623 -2310.0447 0 1309200 -2310.0447 -2310.0447 -2.6216584 -5.8324253 2.9037549 -4.9363048 -2310.0447 0 1309300 -2310.0447 -2310.0447 -0.3358467 -0.94584045 -0.078919059 0.017219417 -2310.0447 0 1309400 -2310.0447 -2310.0447 -0.36471367 -0.58543868 -0.56803447 0.059332137 -2310.0447 0 1309500 -2310.0447 -2310.0447 -0.15219017 -0.048660855 -0.06729147 -0.34061819 -2310.0447 0 1309600 -2310.0447 -2310.0447 -0.0056737926 -0.0029325601 0.0025128521 -0.01660167 -2310.0447 0 1309700 -2310.0447 -2310.0447 -1.6633707e-05 -1.1841114e-05 -2.435193e-05 -1.3708077e-05 -2310.0447 0 1309761 -2310.0447 -2310.0447 3.3027194e-08 6.6977996e-08 -2.5253044e-09 3.4628889e-08 -2310.0447 0 Loop time of 1.33967 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 = -2310.01044297 -2310.04472397 -2310.04472397 Force two-norm initial, final = 10.9331 1.22811e-10 Force max component initial, final = 10.4838 7.25434e-11 Final line search alpha, max atom move = 1 7.25434e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.003 | 1.003 | 1.003 | 0.0 | 74.87 Neigh | 0.17489 | 0.17489 | 0.17489 | 0.0 | 13.05 Comm | 0.051504 | 0.051504 | 0.051504 | 0.0 | 3.84 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.06 Other | | 0.1093 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 192 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309761 -2310.8278 -2310.8278 -3924.665 1095.3661 -735.39106 -12133.97 -2310.8278 0 1309800 -2310.8798 -2310.8798 -37.417852 514.79697 77.983628 -705.03415 -2310.8798 0 1309900 -2310.8823 -2310.8823 27.138597 -37.128336 90.691796 27.852333 -2310.8823 0 1310000 -2310.8824 -2310.8824 -36.353044 -41.958927 -39.012282 -28.087923 -2310.8824 0 1310100 -2310.8824 -2310.8824 -0.19117703 -5.0504996 3.0752905 1.401678 -2310.8824 0 1310200 -2310.8824 -2310.8824 -2.2429956 -2.439503 4.6124709 -8.9019547 -2310.8824 0 1310300 -2310.8824 -2310.8824 -1.2713852 -1.3660375 -0.64598059 -1.8021376 -2310.8824 0 1310400 -2310.8824 -2310.8824 -0.10674684 0.10986601 -0.5236335 0.093526972 -2310.8824 0 1310500 -2310.8824 -2310.8824 -0.49105683 -0.12813428 -0.74840595 -0.59663026 -2310.8824 0 1310600 -2310.8824 -2310.8824 0.02813177 0.10411373 -0.0033875683 -0.016330854 -2310.8824 0 1310680 -2310.8824 -2310.8824 0.020719885 -0.0084315321 -0.025148792 0.09573998 -2310.8824 0 Loop time of 1.46555 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.82779357 -2310.88244512 -2310.88244512 Force two-norm initial, final = 13.7065 0.000109121 Force max component initial, final = 13.1426 0.000103699 Final line search alpha, max atom move = 1 0.000103699 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0258 | 1.0258 | 1.0258 | 0.0 | 69.99 Neigh | 0.26529 | 0.26529 | 0.26529 | 0.0 | 18.10 Comm | 0.059103 | 0.059103 | 0.059103 | 0.0 | 4.03 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.05 Other | | 0.1144 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 291 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310680 -2311.824 -2311.824 -4684.8667 1163.3095 -838.73473 -14379.175 -2311.824 0 1310700 -2311.8917 -2311.8917 -637.21574 -70.893231 -1078.0077 -762.74626 -2311.8917 0 1310800 -2311.9022 -2311.9022 77.046638 191.35391 -27.944971 67.730973 -2311.9022 0 1310900 -2311.9025 -2311.9025 -7.6224246 -1.1153865 -15.817865 -5.934022 -2311.9025 0 1311000 -2311.9025 -2311.9025 0.48122464 6.116547 -2.4895925 -2.1832806 -2311.9025 0 1311100 -2311.9025 -2311.9025 1.5848229 1.8037279 1.6085749 1.3421658 -2311.9025 0 1311200 -2311.9025 -2311.9025 0.29362846 0.43253598 0.15339684 0.29495254 -2311.9025 0 1311220 -2311.9025 -2311.9025 -0.39517224 -0.75593743 -0.62886703 0.19928775 -2311.9025 0 Loop time of 0.958734 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 = -2311.82401313 -2311.90250321 -2311.90250321 Force two-norm initial, final = 16.2318 0.00135363 Force max component initial, final = 15.5693 0.000818143 Final line search alpha, max atom move = 1 0.000818143 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60247 | 0.60247 | 0.60247 | 0.0 | 62.84 Neigh | 0.24527 | 0.24527 | 0.24527 | 0.0 | 25.58 Comm | 0.041955 | 0.041955 | 0.041955 | 0.0 | 4.38 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.05 Other | | 0.06843 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 268 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311220 -2312.9912 -2312.9912 -5298.3597 1243.3613 -948.5704 -16189.87 -2312.9912 0 1311300 -2313.092 -2313.092 -83.035771 639.92011 -374.72687 -514.30055 -2313.092 0 1311400 -2313.0936 -2313.0936 -190.77757 -88.168977 -384.66347 -99.500259 -2313.0936 0 1311500 -2313.0937 -2313.0937 29.81364 24.135258 39.740346 25.565316 -2313.0937 0 1311600 -2313.0937 -2313.0937 0.64649325 1.3392887 0.39446012 0.20573092 -2313.0937 0 1311700 -2313.0937 -2313.0937 0.13520651 0.12941339 0.30959047 -0.033384336 -2313.0937 0 1311800 -2313.0937 -2313.0937 0.10109143 0.048898341 0.11047334 0.1439026 -2313.0937 0 1311871 -2313.0937 -2313.0937 -0.034532484 -0.075546995 0.030238643 -0.058289099 -2313.0937 0 Loop time of 1.07743 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.99119542 -2313.09368876 -2313.09368876 Force two-norm initial, final = 18.2851 0.000155134 Force max component initial, final = 17.5231 8.17266e-05 Final line search alpha, max atom move = 1 8.17266e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72758 | 0.72758 | 0.72758 | 0.0 | 67.53 Neigh | 0.22238 | 0.22238 | 0.22238 | 0.0 | 20.64 Comm | 0.044868 | 0.044868 | 0.044868 | 0.0 | 4.16 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.05 Other | | 0.08194 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 242 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311871 -2314.3027 -2314.3027 -5865.0429 1149.0181 -974.66585 -17769.481 -2314.3027 0 1311900 -2314.4182 -2314.4182 -361.49377 -1741.4193 204.06243 452.87553 -2314.4182 0 1312000 -2314.4265 -2314.4265 -80.625624 -123.43227 -5.706033 -112.73857 -2314.4265 0 1312100 -2314.427 -2314.427 -208.59199 -162.53403 -243.91578 -219.32615 -2314.427 0 1312200 -2314.427 -2314.427 12.088551 18.573424 15.63047 2.0617594 -2314.427 0 1312300 -2314.427 -2314.427 0.20380632 -0.62441095 -0.56395398 1.7997839 -2314.427 0 1312400 -2314.427 -2314.427 -0.077033756 -0.17901495 -0.15887487 0.10678856 -2314.427 0 1312416 -2314.427 -2314.427 -0.069351224 -0.06788824 -0.062420984 -0.077744448 -2314.427 0 Loop time of 0.981479 on 1 procs for 545 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.30269879 -2314.42701642 -2314.42701642 Force two-norm initial, final = 20.0438 0.000147917 Force max component initial, final = 19.2245 8.41137e-05 Final line search alpha, max atom move = 1 8.41137e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61103 | 0.61103 | 0.61103 | 0.0 | 62.26 Neigh | 0.258 | 0.258 | 0.258 | 0.0 | 26.29 Comm | 0.042788 | 0.042788 | 0.042788 | 0.0 | 4.36 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.05 Other | | 0.06909 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 284 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312416 -2315.7041 -2315.7041 -5960.8103 1056.2294 -918.8869 -18019.773 -2315.7041 0 1312500 -2315.8361 -2315.8361 -478.99076 -1127.7521 -337.65949 28.439346 -2315.8361 0 1312600 -2315.838 -2315.838 3.883356 3.4553236 -0.37957235 8.5743168 -2315.838 0 1312700 -2315.838 -2315.838 -3.8098084 -0.095473705 -5.5946834 -5.739268 -2315.838 0 1312800 -2315.838 -2315.838 1.0986906 -5.9967243 9.8086744 -0.51587838 -2315.838 0 1312900 -2315.838 -2315.838 -0.31150283 -0.10821268 -0.45510415 -0.37119167 -2315.838 0 1313000 -2315.838 -2315.838 0.040689289 0.028316831 0.06040254 0.033348497 -2315.838 0 1313100 -2315.838 -2315.838 0.0015218902 0.0030357362 0.00057933809 0.00095059642 -2315.838 0 1313200 -2315.838 -2315.838 1.7304149e-08 8.4205359e-09 -2.5292592e-08 6.8784504e-08 -2315.838 0 1313263 -2315.838 -2315.838 -4.2585387e-08 -8.0387168e-08 -5.7744336e-08 1.0375341e-08 -2315.838 0 Loop time of 1.32826 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 = -2315.7041266 -2315.83799954 -2315.83799954 Force two-norm initial, final = 20.3505 1.69721e-10 Force max component initial, final = 19.4861 8.68773e-11 Final line search alpha, max atom move = 1 8.68773e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95089 | 0.95089 | 0.95089 | 0.0 | 71.59 Neigh | 0.21605 | 0.21605 | 0.21605 | 0.0 | 16.27 Comm | 0.053338 | 0.053338 | 0.053338 | 0.0 | 4.02 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.05 Other | | 0.1071 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 238 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313263 -2317.0903 -2317.0903 -5771.4828 704.99928 -722.94098 -17296.507 -2317.0903 0 1313300 -2317.2046 -2317.2046 -241.05058 517.4853 -884.57409 -356.06293 -2317.2046 0 1313400 -2317.2139 -2317.2139 -232.65357 -950.9059 -218.10185 471.04704 -2317.2139 0 1313500 -2317.2144 -2317.2144 -8.1361923 9.2386928 -41.706222 8.0589523 -2317.2144 0 1313600 -2317.2145 -2317.2145 3.7501588 5.8041503 -1.5104457 6.9567719 -2317.2145 0 1313700 -2317.2145 -2317.2145 -1.5464788 -2.3122399 0.8309628 -3.1581594 -2317.2145 0 1313800 -2317.2145 -2317.2145 -0.90108672 -1.2827146 -1.347966 -0.072579505 -2317.2145 0 1313900 -2317.2145 -2317.2145 -0.20217883 -0.033826215 -0.8705479 0.29783762 -2317.2145 0 1314000 -2317.2145 -2317.2145 0.31817585 0.311472 0.34681384 0.2962417 -2317.2145 0 1314040 -2317.2145 -2317.2145 0.03538769 0.043501416 0.032116193 0.030545461 -2317.2145 0 Loop time of 1.25934 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 = -2317.09025653 -2317.21445717 -2317.21445717 Force two-norm initial, final = 19.5174 0.000110102 Force max component initial, final = 18.6952 4.69927e-05 Final line search alpha, max atom move = 1 4.69927e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87504 | 0.87504 | 0.87504 | 0.0 | 69.48 Neigh | 0.23571 | 0.23571 | 0.23571 | 0.0 | 18.72 Comm | 0.050789 | 0.050789 | 0.050789 | 0.0 | 4.03 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.05 Other | | 0.09699 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 260 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314040 -2318.2948 -2318.2948 -5091.2986 118.01328 -542.66798 -14849.241 -2318.2948 0 1314100 -2318.3811 -2318.3811 44.574561 138.4813 -265.961 261.20339 -2318.3811 0 1314200 -2318.3843 -2318.3843 82.882156 -5.0612881 166.03554 87.672219 -2318.3843 0 1314300 -2318.3843 -2318.3843 29.844345 -10.714054 58.750078 41.497012 -2318.3843 0 1314400 -2318.3843 -2318.3843 -2.7606205 -6.9848838 -3.5104767 2.2134989 -2318.3843 0 1314500 -2318.3843 -2318.3843 7.1696423 21.275594 -4.4995545 4.7328877 -2318.3843 0 1314600 -2318.3843 -2318.3843 0.3618125 1.6176614 -0.41210982 -0.12011405 -2318.3843 0 1314700 -2318.3843 -2318.3843 0.31962276 0.0038641638 1.5660741 -0.61107001 -2318.3843 0 1314800 -2318.3843 -2318.3843 0.07737308 0.37099929 0.054312817 -0.19319287 -2318.3843 0 1314900 -2318.3843 -2318.3843 0.069716071 0.084955373 0.1266208 -0.0024279548 -2318.3843 0 1315000 -2318.3843 -2318.3843 0.0031608384 0.00052001532 0.011094806 -0.0021323064 -2318.3843 0 1315100 -2318.3843 -2318.3843 3.8957066e-05 0.00032676204 -0.00022361768 1.3726838e-05 -2318.3843 0 1315178 -2318.3843 -2318.3843 4.9568371e-08 5.2788347e-08 8.7186671e-08 8.7300944e-09 -2318.3843 0 Loop time of 1.74972 on 1 procs for 1138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.29478475 -2318.38432396 -2318.38432396 Force two-norm initial, final = 16.7299 2.063e-10 Force max component initial, final = 16.0431 9.41663e-11 Final line search alpha, max atom move = 1 9.41663e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2753 | 1.2753 | 1.2753 | 0.0 | 72.89 Neigh | 0.26361 | 0.26361 | 0.26361 | 0.0 | 15.07 Comm | 0.068398 | 0.068398 | 0.068398 | 0.0 | 3.91 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.05 Other | | 0.1412 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 290 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315178 -2319.1046 -2319.1046 -3284.2937 -330.41257 49.415868 -9571.8844 -2319.1046 0 1315200 -2319.1373 -2319.1373 201.85609 238.45012 -390.04717 757.16531 -2319.1373 0 1315300 -2319.1418 -2319.1418 180.00881 248.2374 158.50083 133.2882 -2319.1418 0 1315400 -2319.1419 -2319.1419 14.478725 -27.91421 54.996785 16.353599 -2319.1419 0 1315500 -2319.1419 -2319.1419 1.1740546 2.8299625 2.9874266 -2.2952254 -2319.1419 0 1315600 -2319.1419 -2319.1419 0.78560869 0.56609364 0.68028624 1.1104462 -2319.1419 0 1315700 -2319.1419 -2319.1419 -1.2575146 -0.44852526 -1.7081115 -1.6159069 -2319.1419 0 1315800 -2319.1419 -2319.1419 -0.053433423 -0.1055675 -0.10503068 0.05029791 -2319.1419 0 1315899 -2319.1419 -2319.1419 -0.089058485 -0.21997115 -0.10544291 0.058238609 -2319.1419 0 Loop time of 1.15965 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.104628 -2319.14190723 -2319.14190723 Force two-norm initial, final = 10.8002 0.000273286 Force max component initial, final = 10.3377 0.000237502 Final line search alpha, max atom move = 1 0.000237502 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82957 | 0.82957 | 0.82957 | 0.0 | 71.54 Neigh | 0.19391 | 0.19391 | 0.19391 | 0.0 | 16.72 Comm | 0.045516 | 0.045516 | 0.045516 | 0.0 | 3.92 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.06 Other | | 0.08986 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 214 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315899 -2319.3257 -2319.3257 -869.21172 -983.02931 760.95232 -2385.5582 -2319.3257 0 1315900 -2319.3258 -2319.3258 458.88333 294.83737 886.72173 195.09088 -2319.3258 0 1316000 -2319.3279 -2319.3279 -5.0027467 -4.1521304 -3.6614271 -7.1946828 -2319.3279 0 1316100 -2319.328 -2319.328 -8.0122053 -23.11567 -2.3818096 1.4608638 -2319.328 0 1316200 -2319.328 -2319.328 -1.958261 -0.47233062 -5.590115 0.18766262 -2319.328 0 1316300 -2319.328 -2319.328 -0.10957429 -0.03889483 -0.059754904 -0.23007314 -2319.328 0 1316400 -2319.328 -2319.328 -0.0023456975 -0.0060791918 0.0045712662 -0.0055291668 -2319.328 0 1316500 -2319.328 -2319.328 -9.0329193e-05 -0.00016751004 -2.0145941e-05 -8.3331601e-05 -2319.328 0 1316600 -2319.328 -2319.328 -1.2574314e-07 1.0527128e-07 -6.1628415e-07 1.3378344e-07 -2319.328 0 1316650 -2319.328 -2319.328 1.5082339e-08 6.5245067e-10 4.1473973e-08 3.1205924e-09 -2319.328 0 Loop time of 1.11076 on 1 procs for 751 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.32570914 -2319.32796395 -2319.32796395 Force two-norm initial, final = 3.00768 5.65303e-11 Force max component initial, final = 2.57585 4.47783e-11 Final line search alpha, max atom move = 1 4.47783e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84835 | 0.84835 | 0.84835 | 0.0 | 76.38 Neigh | 0.12573 | 0.12573 | 0.12573 | 0.0 | 11.32 Comm | 0.041705 | 0.041705 | 0.041705 | 0.0 | 3.75 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.06 Other | | 0.09416 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316650 -2318.9107 -2318.9107 1751.5161 -1702.8541 1515.0787 5442.3237 -2318.9107 0 1316700 -2318.9218 -2318.9218 -32.339338 246.69564 0.34454341 -344.0582 -2318.9218 0 1316800 -2318.9222 -2318.9222 8.0500289 7.8348733 -4.3463488 20.661562 -2318.9222 0 1316900 -2318.9222 -2318.9222 1.1237675 1.4169474 -0.24787309 2.2022283 -2318.9222 0 1317000 -2318.9222 -2318.9222 5.8340467 3.8947432 7.0414511 6.5659458 -2318.9222 0 1317100 -2318.9222 -2318.9222 0.1593352 0.50241183 0.20745217 -0.23185839 -2318.9222 0 1317200 -2318.9222 -2318.9222 0.093550779 0.14232295 0.16028625 -0.021956866 -2318.9222 0 1317300 -2318.9222 -2318.9222 0.0045881987 0.0026499971 -0.0301744 0.041288999 -2318.9222 0 1317400 -2318.9222 -2318.9222 -0.00019563689 -0.0011679703 0.00070265009 -0.00012159044 -2318.9222 0 1317468 -2318.9222 -2318.9222 -1.9543588e-05 0.00022050097 -0.00012827045 -0.00015086129 -2318.9222 0 Loop time of 1.22882 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 = -2318.91069178 -2318.92216293 -2318.92216293 Force two-norm initial, final = 6.62125 3.7754e-07 Force max component initial, final = 5.87612 2.3813e-07 Final line search alpha, max atom move = 1 2.3813e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91736 | 0.91736 | 0.91736 | 0.0 | 74.65 Neigh | 0.16167 | 0.16167 | 0.16167 | 0.0 | 13.16 Comm | 0.047565 | 0.047565 | 0.047565 | 0.0 | 3.87 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.06 Other | | 0.1014 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 178 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317468 -2318.0036 -2318.0036 4149.6621 -1950.6179 2152.167 12247.437 -2318.0036 0 1317500 -2318.0526 -2318.0526 -130.46454 -694.72833 371.36578 -68.031069 -2318.0526 0 1317600 -2318.0568 -2318.0568 65.635736 -145.17864 60.78919 281.29666 -2318.0568 0 1317700 -2318.057 -2318.057 1.5625982 19.218625 9.0753838 -23.606214 -2318.057 0 1317800 -2318.057 -2318.057 -2.9405389 2.7626013 -10.737907 -0.84631126 -2318.057 0 1317900 -2318.057 -2318.057 -0.80633828 0.22643086 -0.15787083 -2.4875749 -2318.057 0 1318000 -2318.057 -2318.057 -1.5695993 -2.223637 -1.7610077 -0.72415302 -2318.057 0 1318100 -2318.057 -2318.057 -0.59640802 -0.64782219 -0.078396379 -1.0630055 -2318.057 0 1318198 -2318.057 -2318.057 0.067104405 0.062552657 0.019990694 0.11876987 -2318.057 0 Loop time of 1.14945 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 = -2318.00356632 -2318.05697722 -2318.05697722 Force two-norm initial, final = 14.1644 0.000170788 Force max component initial, final = 13.2251 0.000128243 Final line search alpha, max atom move = 1 0.000128243 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8176 | 0.8176 | 0.8176 | 0.0 | 71.13 Neigh | 0.19306 | 0.19306 | 0.19306 | 0.0 | 16.80 Comm | 0.046319 | 0.046319 | 0.046319 | 0.0 | 4.03 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.05 Other | | 0.09171 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 211 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318198 -2316.8386 -2316.8386 5609.8982 -2130.8634 2376.1746 16584.383 -2316.8386 0 1318200 -2316.8449 -2316.8449 461.39307 2517.2617 1733.2271 -2866.3097 -2316.8449 0 1318300 -2316.9301 -2316.9301 570.04259 310.93868 1084.9696 314.21946 -2316.9301 0 1318400 -2316.9313 -2316.9313 -39.662732 -98.341576 -9.9293435 -10.717276 -2316.9313 0 1318500 -2316.9313 -2316.9313 -22.545063 4.3994748 -15.575795 -56.458869 -2316.9313 0 1318600 -2316.9313 -2316.9313 0.74948418 0.62812483 0.83040219 0.78992552 -2316.9313 0 1318700 -2316.9313 -2316.9313 -0.045002894 0.93402608 0.20448821 -1.273523 -2316.9313 0 1318796 -2316.9313 -2316.9313 -0.087388495 -0.43402563 0.15492462 0.016935521 -2316.9313 0 Loop time of 1.03433 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 = -2316.83860272 -2316.93128289 -2316.93128289 Force two-norm initial, final = 18.9989 0.000569239 Force max component initial, final = 17.9129 0.000469031 Final line search alpha, max atom move = 1 0.000469031 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6666 | 0.6666 | 0.6666 | 0.0 | 64.45 Neigh | 0.24689 | 0.24689 | 0.24689 | 0.0 | 23.87 Comm | 0.044301 | 0.044301 | 0.044301 | 0.0 | 4.28 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.05 Other | | 0.0759 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 272 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318796 -2315.619 -2315.619 5967.118 -2372.9347 2350.7561 17923.533 -2315.619 0 1318800 -2315.6519 -2315.6519 -15508.59 -23491.721 -24740.731 1706.6805 -2315.6519 0 1318900 -2315.7258 -2315.7258 133.80909 38.221491 167.94192 195.26386 -2315.7258 0 1319000 -2315.7261 -2315.7261 -20.516027 21.656632 -42.197406 -41.007309 -2315.7261 0 1319100 -2315.7262 -2315.7262 -0.6170721 14.502663 -4.3498633 -12.004016 -2315.7262 0 1319200 -2315.7262 -2315.7262 2.2907246 -1.5102489 9.9475417 -1.565119 -2315.7262 0 1319300 -2315.7262 -2315.7262 -0.060832316 0.014369307 0.2070987 -0.40396495 -2315.7262 0 1319400 -2315.7262 -2315.7262 -0.044947459 -0.0021908809 0.038355207 -0.1710067 -2315.7262 0 1319457 -2315.7262 -2315.7262 0.19150653 0.1153367 -0.022487093 0.48166999 -2315.7262 0 Loop time of 1.08894 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.6189916 -2315.72616032 -2315.72616032 Force two-norm initial, final = 20.5216 0.000550368 Force max component initial, final = 19.3662 0.000520406 Final line search alpha, max atom move = 1 0.000520406 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73759 | 0.73759 | 0.73759 | 0.0 | 67.73 Neigh | 0.22181 | 0.22181 | 0.22181 | 0.0 | 20.37 Comm | 0.0455 | 0.0455 | 0.0455 | 0.0 | 4.18 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.05 Other | | 0.08332 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 245 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319457 -2314.4662 -2314.4662 6002.1325 -2022.907 2167.8992 17861.405 -2314.4662 0 1319500 -2314.5637 -2314.5637 -185.61671 -302.74943 -511.30168 257.20098 -2314.5637 0 1319600 -2314.5683 -2314.5683 -27.825826 5.5397019 9.4885933 -98.505773 -2314.5683 0 1319700 -2314.5683 -2314.5683 -12.457504 -23.748476 -7.7780794 -5.8459568 -2314.5683 0 1319800 -2314.5684 -2314.5684 -2.3964902 -11.381791 1.6434501 2.5488706 -2314.5684 0 1319900 -2314.5684 -2314.5684 0.9650497 0.76912379 0.7069503 1.419075 -2314.5684 0 1320000 -2314.5684 -2314.5684 0.19587296 0.18470069 0.091043249 0.31187493 -2314.5684 0 1320099 -2314.5684 -2314.5684 -0.22462113 -0.2431371 -0.31265528 -0.11807101 -2314.5684 0 Loop time of 1.02484 on 1 procs for 642 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.46619081 -2314.56835126 -2314.56835126 Force two-norm initial, final = 20.3484 0.00053916 Force max component initial, final = 19.3064 0.000338062 Final line search alpha, max atom move = 1 0.000338062 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71561 | 0.71561 | 0.71561 | 0.0 | 69.83 Neigh | 0.18663 | 0.18663 | 0.18663 | 0.0 | 18.21 Comm | 0.041622 | 0.041622 | 0.041622 | 0.0 | 4.06 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.06 Other | | 0.08029 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 205 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320099 -2313.45 -2313.45 5282.2986 -1947.9217 1869.1806 15925.637 -2313.45 0 1320100 -2313.4545 -2313.4545 -3497.4066 -4503.4714 -3439.4717 -2549.2767 -2313.4545 0 1320200 -2313.5319 -2313.5319 189.5369 71.026379 246.16466 251.41967 -2313.5319 0 1320300 -2313.5324 -2313.5324 1.7824168 -8.9905575 9.3139656 5.0238424 -2313.5324 0 1320400 -2313.5325 -2313.5325 -7.9304306 17.950991 -33.203424 -8.5388586 -2313.5325 0 1320500 -2313.5325 -2313.5325 -0.7135173 -0.48331242 -0.24202768 -1.4152118 -2313.5325 0 1320600 -2313.5325 -2313.5325 -2.9429325 -0.94478797 -8.2041733 0.32016366 -2313.5325 0 1320700 -2313.5325 -2313.5325 0.10807507 0.2355714 1.2775804 -1.1889266 -2313.5325 0 1320800 -2313.5325 -2313.5325 0.018492002 0.014459457 -0.06462862 0.10564517 -2313.5325 0 1320804 -2313.5325 -2313.5325 0.0018309082 0.001802924 0.0017861829 0.0019036178 -2313.5325 0 Loop time of 1.14012 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.44995859 -2313.53246674 -2313.53246674 Force two-norm initial, final = 18.1628 3.22781e-05 Force max component initial, final = 17.2208 7.69504e-06 Final line search alpha, max atom move = 1 7.69504e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78631 | 0.78631 | 0.78631 | 0.0 | 68.97 Neigh | 0.21864 | 0.21864 | 0.21864 | 0.0 | 19.18 Comm | 0.04648 | 0.04648 | 0.04648 | 0.0 | 4.08 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.05 Other | | 0.08797 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 241 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320804 -2312.5969 -2312.5969 4484.8376 -1638.3761 1526.3793 13566.51 -2312.5969 0 1320900 -2312.6566 -2312.6566 -36.126171 -18.594093 -40.014046 -49.770374 -2312.6566 0 1321000 -2312.6568 -2312.6568 7.0573126 1.7477126 14.650568 4.7736576 -2312.6568 0 1321100 -2312.6568 -2312.6568 13.082349 16.271214 23.250468 -0.27463548 -2312.6568 0 1321200 -2312.6569 -2312.6569 2.926501 5.4935187 2.7171553 0.56882906 -2312.6569 0 1321300 -2312.6569 -2312.6569 1.3269521 2.0702702 0.4939978 1.4165883 -2312.6569 0 1321373 -2312.6569 -2312.6569 -0.042817818 0.33067604 -0.0080114514 -0.45111804 -2312.6569 0 Loop time of 0.951822 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.5969297 -2312.65685207 -2312.65685207 Force two-norm initial, final = 15.4547 0.000694755 Force max component initial, final = 14.675 0.00048797 Final line search alpha, max atom move = 1 0.00048797 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63664 | 0.63664 | 0.63664 | 0.0 | 66.89 Neigh | 0.20371 | 0.20371 | 0.20371 | 0.0 | 21.40 Comm | 0.039511 | 0.039511 | 0.039511 | 0.0 | 4.15 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.05 Other | | 0.07138 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 225 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321373 -2311.9207 -2311.9207 3567.618 -1315.8655 1198.32 10820.399 -2311.9207 0 1321400 -2311.9564 -2311.9564 1517.2967 1178.7841 1915.7269 1457.3791 -2311.9564 0 1321500 -2311.9591 -2311.9591 -33.301084 32.815867 -92.965649 -39.75347 -2311.9591 0 1321600 -2311.9591 -2311.9591 4.4886872 -1.6782433 7.5610364 7.5832684 -2311.9591 0 1321700 -2311.9591 -2311.9591 2.6156735 2.8767612 -4.894392 9.8646513 -2311.9591 0 1321800 -2311.9592 -2311.9592 -1.4781508 -1.6168606 -1.9897309 -0.82786089 -2311.9592 0 1321900 -2311.9592 -2311.9592 0.046127626 -0.042976571 0.076283033 0.10507641 -2311.9592 0 1322000 -2311.9592 -2311.9592 0.024563245 -0.031235082 0.02345709 0.081467726 -2311.9592 0 1322100 -2311.9592 -2311.9592 0.0016004118 0.1993469 -0.15694472 -0.037600939 -2311.9592 0 1322200 -2311.9592 -2311.9592 0.0067029635 0.01025495 0.0076372766 0.0022166639 -2311.9592 0 1322300 -2311.9592 -2311.9592 -5.9435088e-05 -1.0693524e-05 -7.25423e-05 -9.506944e-05 -2311.9592 0 1322380 -2311.9592 -2311.9592 -3.4764127e-07 2.5734124e-08 1.9770527e-07 -1.2663632e-06 -2311.9592 0 Loop time of 1.50731 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.92068006 -2311.95915049 -2311.95915049 Force two-norm initial, final = 12.3228 1.65674e-09 Force max component initial, final = 11.7082 1.37025e-09 Final line search alpha, max atom move = 1 1.37025e-09 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1206 | 1.1206 | 1.1206 | 0.0 | 74.34 Neigh | 0.20278 | 0.20278 | 0.20278 | 0.0 | 13.45 Comm | 0.05825 | 0.05825 | 0.05825 | 0.0 | 3.86 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.06 Other | | 0.1247 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59599 ave 59599 max 59599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59599 Ave neighs/atom = 513.784 Neighbor list builds = 224 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322380 -2311.4237 -2311.4237 2601.247 -1006.2536 859.37472 7950.62 -2311.4237 0 1322400 -2311.4422 -2311.4422 2032.3286 2171.5611 1829.45 2095.9748 -2311.4422 0 1322500 -2311.4447 -2311.4447 -19.501799 -18.68212 -28.809578 -11.013699 -2311.4447 0 1322600 -2311.4447 -2311.4447 -16.246956 4.575596 -20.27228 -33.044183 -2311.4447 0 1322700 -2311.4447 -2311.4447 -28.003873 17.247055 -58.305866 -42.952807 -2311.4447 0 1322800 -2311.4447 -2311.4447 -0.11040312 -0.13088328 -0.11389782 -0.086428267 -2311.4447 0 1322900 -2311.4447 -2311.4447 -0.0048547318 -0.0058980027 -0.0021538968 -0.0065122961 -2311.4447 0 1323000 -2311.4447 -2311.4447 -0.001096675 -0.0011214921 -0.00031510841 -0.0018534246 -2311.4447 0 1323100 -2311.4447 -2311.4447 3.2638144e-06 -0.00012018184 2.8132884e-05 0.0001018404 -2311.4447 0 1323144 -2311.4447 -2311.4447 6.2299447e-07 1.9252793e-06 -2.4961624e-06 2.4398665e-06 -2311.4447 0 Loop time of 1.17744 on 1 procs for 764 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.42365418 -2311.4447297 -2311.4447297 Force two-norm initial, final = 9.05508 4.41528e-09 Force max component initial, final = 8.60515 2.70213e-09 Final line search alpha, max atom move = 1 2.70213e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85207 | 0.85207 | 0.85207 | 0.0 | 72.37 Neigh | 0.18316 | 0.18316 | 0.18316 | 0.0 | 15.56 Comm | 0.046471 | 0.046471 | 0.046471 | 0.0 | 3.95 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.06 Other | | 0.0949 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 Neighbor list builds = 202 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323144 -2311.1085 -2311.1085 1665.1088 -751.39438 547.63386 5199.087 -2311.1085 0 1323200 -2311.1169 -2311.1169 18.826248 39.837417 -7.6724728 24.313801 -2311.1169 0 1323300 -2311.1172 -2311.1172 13.93726 1.9225216 4.6223422 35.266917 -2311.1172 0 1323400 -2311.1172 -2311.1172 -0.57144297 -1.1162952 -1.4437915 0.84575785 -2311.1172 0 1323500 -2311.1172 -2311.1172 0.34770971 0.062297192 0.33177756 0.64905438 -2311.1172 0 1323600 -2311.1172 -2311.1172 0.050858321 0.37163226 -0.2943875 0.075330199 -2311.1172 0 1323625 -2311.1172 -2311.1172 -0.028649255 0.17435421 -0.053208947 -0.20709303 -2311.1172 0 Loop time of 0.755043 on 1 procs for 481 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.10848855 -2311.11720587 -2311.11720587 Force two-norm initial, final = 5.92047 0.000312833 Force max component initial, final = 5.62819 0.000224184 Final line search alpha, max atom move = 1 0.000224184 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5358 | 0.5358 | 0.5358 | 0.0 | 70.96 Neigh | 0.12794 | 0.12794 | 0.12794 | 0.0 | 16.95 Comm | 0.030557 | 0.030557 | 0.030557 | 0.0 | 4.05 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.06 Other | | 0.06022 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 Neighbor list builds = 140 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 : 1323625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323625 -2310.973 -2310.973 730.02159 -211.84905 194.68771 2207.2261 -2310.973 0 1323700 -2310.9747 -2310.9747 114.48566 169.13126 89.193858 85.131861 -2310.9747 0 1323800 -2310.9747 -2310.9747 19.052045 15.740637 42.647715 -1.2322176 -2310.9747 0 1323900 -2310.9747 -2310.9747 0.86669331 0.55866977 1.6424117 0.39899844 -2310.9747 0 1324000 -2310.9747 -2310.9747 -1.4963586 -2.1288455 -1.9000808 -0.46014953 -2310.9747 0 1324100 -2310.9747 -2310.9747 0.082559951 0.11850305 -0.022251686 0.15142849 -2310.9747 0 1324200 -2310.9747 -2310.9747 0.013737482 0.0014114006 0.0017949098 0.038006135 -2310.9747 0 1324300 -2310.9747 -2310.9747 0.004977507 0.00081427166 0.0076715597 0.0064466895 -2310.9747 0 1324400 -2310.9747 -2310.9747 0.00012262386 0.0002408974 -4.7100661e-06 0.00013168426 -2310.9747 0 1324500 -2310.9747 -2310.9747 -6.246831e-07 -1.1051972e-06 5.395129e-07 -1.308365e-06 -2310.9747 0 1324544 -2310.9747 -2310.9747 -4.4347959e-08 -1.7428075e-08 -1.999391e-07 8.4323292e-08 -2310.9747 0 Loop time of 1.31417 on 1 procs for 919 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.97302286 -2310.97469332 -2310.97469332 Force two-norm initial, final = 2.50007 2.4119e-10 Force max component initial, final = 2.3897 2.16479e-10 Final line search alpha, max atom move = 1 2.16479e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0228 | 1.0228 | 1.0228 | 0.0 | 77.83 Neigh | 0.12546 | 0.12546 | 0.12546 | 0.0 | 9.55 Comm | 0.05018 | 0.05018 | 0.05018 | 0.0 | 3.82 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.06 Other | | 0.1148 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324544 -2311.0163 -2311.0163 -303.83837 45.678641 -198.81627 -758.37748 -2311.0163 0 1324600 -2311.0165 -2311.0165 3.4155358 3.7225671 8.263331 -1.7392907 -2311.0165 0 1324700 -2311.0165 -2311.0165 5.3934966 15.243807 5.404877 -4.4681941 -2311.0165 0 1324800 -2311.0165 -2311.0165 -0.10189041 -0.19495242 0.22164649 -0.3323653 -2311.0165 0 1324900 -2311.0165 -2311.0165 0.0035427053 0.01260472 0.0030810895 -0.0050576932 -2311.0165 0 1325000 -2311.0165 -2311.0165 -0.00069115703 -0.00037297776 0.00022931495 -0.0019298083 -2311.0165 0 1325100 -2311.0165 -2311.0165 -1.0074414e-05 -1.0979953e-05 -1.0403113e-05 -8.8401769e-06 -2311.0165 0 1325200 -2311.0165 -2311.0165 2.6065494e-07 -1.7980153e-06 3.117391e-06 -5.3741091e-07 -2311.0165 0 1325279 -2311.0165 -2311.0165 -1.682753e-08 -5.2063895e-08 -8.4958367e-08 8.6539673e-08 -2311.0165 0 Loop time of 1.01407 on 1 procs for 735 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.01634221 -2311.01649713 -2311.01649713 Force two-norm initial, final = 0.871277 1.5503e-10 Force max component initial, final = 0.82112 9.3699e-11 Final line search alpha, max atom move = 1 9.3699e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80392 | 0.80392 | 0.80392 | 0.0 | 79.28 Neigh | 0.079118 | 0.079118 | 0.079118 | 0.0 | 7.80 Comm | 0.038561 | 0.038561 | 0.038561 | 0.0 | 3.80 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.06 Other | | 0.0917 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 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 : 1325279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325279 -2311.2395 -2311.2395 -1072.5101 493.68776 -369.69633 -3341.5216 -2311.2395 0 1325300 -2311.2429 -2311.2429 198.94301 30.726329 348.33859 217.76412 -2311.2429 0 1325400 -2311.2435 -2311.2435 12.498452 18.933487 41.006642 -22.444772 -2311.2435 0 1325500 -2311.2435 -2311.2435 6.0672401 5.1670671 3.1362298 9.8984234 -2311.2435 0 1325600 -2311.2435 -2311.2435 0.56740908 0.13549275 0.17811741 1.3886171 -2311.2435 0 1325700 -2311.2435 -2311.2435 -0.035225541 -0.10316702 -0.02729485 0.024785249 -2311.2435 0 1325800 -2311.2435 -2311.2435 -0.076069638 -0.14818926 0.036608699 -0.11662835 -2311.2435 0 1325900 -2311.2435 -2311.2435 0.00079970419 -0.0011958597 0.0046606076 -0.0010656354 -2311.2435 0 1325902 -2311.2435 -2311.2435 -0.0020166836 -0.0041755917 -0.0018452682 -2.9190872e-05 -2311.2435 0 Loop time of 0.966676 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.23953775 -2311.24347036 -2311.24347036 Force two-norm initial, final = 3.81419 7.44556e-06 Force max component initial, final = 3.61789 4.52051e-06 Final line search alpha, max atom move = 1 4.52051e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68517 | 0.68517 | 0.68517 | 0.0 | 70.88 Neigh | 0.16398 | 0.16398 | 0.16398 | 0.0 | 16.96 Comm | 0.039124 | 0.039124 | 0.039124 | 0.0 | 4.05 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.05 Other | | 0.07773 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 182 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 : 1325902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325902 -2311.6426 -2311.6426 -2004.0431 785.4078 -653.76241 -6143.7746 -2311.6426 0 1326000 -2311.6555 -2311.6555 131.89434 510.45394 -127.48808 12.717173 -2311.6555 0 1326100 -2311.6556 -2311.6556 12.959137 -0.016336086 8.5100239 30.383724 -2311.6556 0 1326200 -2311.6556 -2311.6556 -6.8553121 -4.7191305 -1.314433 -14.532373 -2311.6556 0 1326300 -2311.6556 -2311.6556 -0.024977919 0.4358453 -0.10893027 -0.40184879 -2311.6556 0 1326400 -2311.6556 -2311.6556 -0.08874154 -0.16944672 0.047064767 -0.14384267 -2311.6556 0 1326500 -2311.6556 -2311.6556 -0.0067569188 0.050814741 -0.052527176 -0.018558321 -2311.6556 0 1326561 -2311.6556 -2311.6556 -0.031231552 -0.024819077 -0.029814719 -0.03906086 -2311.6556 0 Loop time of 1.01657 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.64255183 -2311.65561047 -2311.65561047 Force two-norm initial, final = 6.98179 6.18013e-05 Force max component initial, final = 6.65136 4.22882e-05 Final line search alpha, max atom move = 1 4.22882e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7225 | 0.7225 | 0.7225 | 0.0 | 71.07 Neigh | 0.17052 | 0.17052 | 0.17052 | 0.0 | 16.77 Comm | 0.041203 | 0.041203 | 0.041203 | 0.0 | 4.05 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.06 Other | | 0.08163 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 190 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326561 -2312.2259 -2312.2259 -2781.6729 1050.1493 -908.75712 -8486.4107 -2312.2259 0 1326600 -2312.2507 -2312.2507 -534.86546 -728.30942 -866.08644 -10.200527 -2312.2507 0 1326700 -2312.2523 -2312.2523 -101.96465 -236.42997 -69.845404 0.38142562 -2312.2523 0 1326800 -2312.2524 -2312.2524 -25.387885 -6.4916261 -9.294418 -60.37761 -2312.2524 0 1326900 -2312.2524 -2312.2524 -1.8488079 -3.4835601 -2.5847261 0.52186269 -2312.2524 0 1327000 -2312.2524 -2312.2524 2.3842149 2.1362464 1.4621054 3.5542928 -2312.2524 0 1327100 -2312.2524 -2312.2524 0.062507582 -1.6270794 0.72001865 1.0945835 -2312.2524 0 1327200 -2312.2524 -2312.2524 1.3132179 0.4396578 1.1459874 2.3540085 -2312.2524 0 1327300 -2312.2524 -2312.2524 0.021356475 -0.0010661489 0.094742006 -0.029606433 -2312.2524 0 1327400 -2312.2524 -2312.2524 -0.016034427 -0.0074326869 -0.025397322 -0.015273273 -2312.2524 0 1327500 -2312.2524 -2312.2524 -7.6717878e-05 -2.4226567e-05 -8.0909585e-05 -0.00012501748 -2312.2524 0 1327600 -2312.2524 -2312.2524 -6.685889e-08 -7.0836264e-08 1.1272274e-07 -2.4246315e-07 -2312.2524 0 1327607 -2312.2524 -2312.2524 5.8601857e-07 -3.9267186e-08 2.3524531e-07 1.5620776e-06 -2312.2524 0 Loop time of 1.57347 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.22585384 -2312.25237037 -2312.25237037 Force two-norm initial, final = 9.65966 3.0019e-09 Force max component initial, final = 9.18609 1.69088e-09 Final line search alpha, max atom move = 1 1.69088e-09 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.147 | 1.147 | 1.147 | 0.0 | 72.90 Neigh | 0.23302 | 0.23302 | 0.23302 | 0.0 | 14.81 Comm | 0.062489 | 0.062489 | 0.062489 | 0.0 | 3.97 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.06 Other | | 0.1299 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 259 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327607 -2312.9871 -2312.9871 -3597.6802 1225.7757 -1192.275 -10826.541 -2312.9871 0 1327700 -2313.031 -2313.031 -65.163193 -378.30966 121.84738 60.972701 -2313.031 0 1327800 -2313.0314 -2313.0314 -21.712724 -43.865191 -0.47938104 -20.793599 -2313.0314 0 1327900 -2313.0314 -2313.0314 0.52187199 26.65188 -20.77379 -4.3124739 -2313.0314 0 1328000 -2313.0314 -2313.0314 0.86955579 1.0691595 -1.0818561 2.6213639 -2313.0314 0 1328100 -2313.0314 -2313.0314 0.39802814 2.1847773 -1.1093698 0.11867692 -2313.0314 0 1328200 -2313.0314 -2313.0314 -0.03547274 -0.028935395 -0.04802524 -0.029457584 -2313.0314 0 1328300 -2313.0314 -2313.0314 -6.3025924e-05 9.8950721e-05 -0.00042608021 0.00013805171 -2313.0314 0 1328400 -2313.0314 -2313.0314 -1.9200608e-08 3.3226345e-07 -8.8255868e-07 4.9269341e-07 -2313.0314 0 1328454 -2313.0314 -2313.0314 -1.3487679e-07 -7.8298702e-08 -2.3433076e-07 -9.2000906e-08 -2313.0314 0 Loop time of 1.2872 on 1 procs for 847 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.98714577 -2313.03136088 -2313.03136088 Force two-norm initial, final = 12.3164 4.07085e-10 Force max component initial, final = 11.7166 2.53531e-10 Final line search alpha, max atom move = 1 2.53531e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92908 | 0.92908 | 0.92908 | 0.0 | 72.18 Neigh | 0.20075 | 0.20075 | 0.20075 | 0.0 | 15.60 Comm | 0.051316 | 0.051316 | 0.051316 | 0.0 | 3.99 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.06 Other | | 0.1052 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 224 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328454 -2313.9187 -2313.9187 -4196.7597 1599.426 -1371.7064 -12817.999 -2313.9187 0 1328500 -2313.9785 -2313.9785 1105.125 2514.1506 869.30237 -68.078038 -2313.9785 0 1328600 -2313.9823 -2313.9823 -12.95942 75.5491 -67.339462 -47.087897 -2313.9823 0 1328700 -2313.9824 -2313.9824 40.155716 -4.4480924 113.45837 11.456873 -2313.9824 0 1328800 -2313.9824 -2313.9824 3.2620075 3.7762277 2.5760971 3.4336977 -2313.9824 0 1328900 -2313.9824 -2313.9824 -2.6497869 -0.49047522 -2.2226628 -5.2362226 -2313.9824 0 1329000 -2313.9824 -2313.9824 -0.508884 -0.62136182 -0.67811789 -0.2271723 -2313.9824 0 1329100 -2313.9824 -2313.9824 0.0085695214 -0.0091767203 0.025549307 0.0093359772 -2313.9824 0 1329200 -2313.9824 -2313.9824 0.0060234495 -0.064128035 0.1354403 -0.053241917 -2313.9824 0 1329244 -2313.9824 -2313.9824 0.02125789 0.010407957 0.035951136 0.017414576 -2313.9824 0 Loop time of 1.26799 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.91869554 -2313.98236847 -2313.98236847 Force two-norm initial, final = 14.6043 4.48007e-05 Force max component initial, final = 13.8678 3.88843e-05 Final line search alpha, max atom move = 1 3.88843e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86581 | 0.86581 | 0.86581 | 0.0 | 68.28 Neigh | 0.25035 | 0.25035 | 0.25035 | 0.0 | 19.74 Comm | 0.052444 | 0.052444 | 0.052444 | 0.0 | 4.14 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.05 Other | | 0.09855 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 278 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329244 -2314.9968 -2314.9968 -4794.4164 1748.3215 -1638.6348 -14492.936 -2314.9968 0 1329300 -2315.0771 -2315.0771 587.28536 -271.38962 1609.1098 424.13587 -2315.0771 0 1329400 -2315.0795 -2315.0795 -6.3819485 6.957206 6.0784596 -32.181511 -2315.0795 0 1329500 -2315.0795 -2315.0795 2.5461293 -4.9497544 6.530567 6.0575754 -2315.0795 0 1329600 -2315.0795 -2315.0795 -1.2443747 -0.85517285 -1.9247716 -0.95317954 -2315.0795 0 1329700 -2315.0795 -2315.0795 -0.92131156 -1.1772803 -0.62438543 -0.96226898 -2315.0795 0 1329800 -2315.0795 -2315.0795 -0.97966432 0.90337812 -1.8664081 -1.975963 -2315.0795 0 1329900 -2315.0795 -2315.0795 -0.42320939 -0.65802216 -0.029534421 -0.58207158 -2315.0795 0 1330000 -2315.0795 -2315.0795 0.02714475 -0.0092190805 0.045396608 0.045256724 -2315.0795 0 1330100 -2315.0795 -2315.0795 0.00082620529 0.0003671031 0.00069752462 0.0014139881 -2315.0795 0 1330200 -2315.0795 -2315.0795 -0.00064171637 -0.00059219883 -0.00078719581 -0.00054575448 -2315.0795 0 1330300 -2315.0795 -2315.0795 1.1017472e-06 8.2659682e-07 1.1154114e-06 1.3632334e-06 -2315.0795 0 1330351 -2315.0795 -2315.0795 -7.058004e-07 -7.033186e-07 -7.2162452e-07 -6.9245809e-07 -2315.0795 0 Loop time of 1.70876 on 1 procs for 1107 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.99679541 -2315.07954933 -2315.07954933 Force two-norm initial, final = 16.5159 1.95198e-09 Force max component initial, final = 15.6748 7.80219e-10 Final line search alpha, max atom move = 1 7.80219e-10 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.224 | 1.224 | 1.224 | 0.0 | 71.63 Neigh | 0.27559 | 0.27559 | 0.27559 | 0.0 | 16.13 Comm | 0.06889 | 0.06889 | 0.06889 | 0.0 | 4.03 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.06 Other | | 0.1391 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 304 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330351 -2316.1756 -2316.1756 -5244.8912 1775.1639 -1935.7075 -15574.13 -2316.1756 0 1330400 -2316.2663 -2316.2663 196.19432 211.70703 173.74195 203.13398 -2316.2663 0 1330500 -2316.2714 -2316.2714 27.743368 168.13026 25.864716 -110.76488 -2316.2714 0 1330600 -2316.2714 -2316.2714 4.7165791 3.5878752 19.735084 -9.173222 -2316.2714 0 1330700 -2316.2715 -2316.2715 -8.6809306 -41.139734 0.53085607 14.566086 -2316.2715 0 1330800 -2316.2715 -2316.2715 1.7644779 4.9639633 0.014013191 0.31545725 -2316.2715 0 1330900 -2316.2715 -2316.2715 3.5392742 2.4927482 2.7225826 5.4024918 -2316.2715 0 1331000 -2316.2715 -2316.2715 0.054992661 -0.066712651 -0.46791471 0.69960534 -2316.2715 0 1331100 -2316.2715 -2316.2715 -0.00050126125 -0.00080515299 -0.00076267065 6.4039893e-05 -2316.2715 0 1331174 -2316.2715 -2316.2715 -7.3305613e-07 -1.0124824e-05 -9.7001331e-07 8.8956689e-06 -2316.2715 0 Loop time of 1.27344 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.1755563 -2316.2714578 -2316.2714578 Force two-norm initial, final = 17.7493 1.46947e-08 Force max component initial, final = 16.8379 1.09408e-08 Final line search alpha, max atom move = 1 1.09408e-08 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90126 | 0.90126 | 0.90126 | 0.0 | 70.77 Neigh | 0.21604 | 0.21604 | 0.21604 | 0.0 | 16.97 Comm | 0.052117 | 0.052117 | 0.052117 | 0.0 | 4.09 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.05 Other | | 0.1032 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 239 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331174 -2317.3675 -2317.3675 -5096.6414 1872.152 -2016.1821 -15145.894 -2317.3675 0 1331200 -2317.4508 -2317.4508 322.44364 903.10928 305.67277 -241.45113 -2317.4508 0 1331300 -2317.4608 -2317.4608 69.351835 -118.76136 222.98923 103.82764 -2317.4608 0 1331400 -2317.4609 -2317.4609 24.499591 22.592037 33.860701 17.046036 -2317.4609 0 1331500 -2317.461 -2317.461 -6.973191 -14.972699 6.222824 -12.169698 -2317.461 0 1331600 -2317.461 -2317.461 -1.1780871 2.2426009 -0.28815379 -5.4887085 -2317.461 0 1331700 -2317.461 -2317.461 0.20204301 -0.090434541 0.30324163 0.39332194 -2317.461 0 1331800 -2317.461 -2317.461 0.26562657 0.4939995 -0.35619141 0.65907161 -2317.461 0 1331900 -2317.461 -2317.461 0.089407673 -0.018128137 0.078849639 0.20750152 -2317.461 0 1332000 -2317.461 -2317.461 0.060297764 0.030344452 0.076787028 0.073761811 -2317.461 0 1332100 -2317.461 -2317.461 0.02766306 -0.0022143492 0.042871399 0.042332131 -2317.461 0 1332106 -2317.461 -2317.461 0.0058585831 -0.0047143787 0.029640018 -0.0073498897 -2317.461 0 Loop time of 1.42551 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.36754616 -2317.46097304 -2317.46097304 Force two-norm initial, final = 17.3173 5.36905e-05 Force max component initial, final = 16.3684 3.2023e-05 Final line search alpha, max atom move = 1 3.2023e-05 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0107 | 1.0107 | 1.0107 | 0.0 | 70.90 Neigh | 0.23787 | 0.23787 | 0.23787 | 0.0 | 16.69 Comm | 0.058892 | 0.058892 | 0.058892 | 0.0 | 4.13 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.06 Other | | 0.1171 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 266 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332106 -2318.4251 -2318.4251 -4552.2727 1710.9485 -2056.0808 -13311.686 -2318.4251 0 1332200 -2318.4944 -2318.4944 -239.11741 -607.10176 -96.507739 -13.742738 -2318.4944 0 1332300 -2318.4962 -2318.4962 65.89665 37.859062 138.44218 21.388703 -2318.4962 0 1332400 -2318.4963 -2318.4963 -6.2761436 55.625454 -69.840798 -4.6130867 -2318.4963 0 1332500 -2318.4963 -2318.4963 6.5292564 10.21038 10.686487 -1.309098 -2318.4963 0 1332600 -2318.4963 -2318.4963 0.7707843 0.16768975 1.5260485 0.61861467 -2318.4963 0 1332700 -2318.4963 -2318.4963 -0.28453498 1.1918835 -0.73608398 -1.3094044 -2318.4963 0 1332800 -2318.4963 -2318.4963 -0.18286481 -0.65418496 0.091484315 0.01410623 -2318.4963 0 1332900 -2318.4963 -2318.4963 -0.0021093084 -0.00057841837 -0.0035104428 -0.0022390639 -2318.4963 0 1333000 -2318.4963 -2318.4963 -3.1751968e-05 0.0001092142 -4.5119511e-05 -0.00015935059 -2318.4963 0 1333096 -2318.4963 -2318.4963 -4.1931693e-07 -8.9543336e-07 -1.88658e-06 1.5240626e-06 -2318.4963 0 Loop time of 1.48942 on 1 procs for 990 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.42508646 -2318.49627107 -2318.49627107 Force two-norm initial, final = 15.2624 2.80438e-09 Force max component initial, final = 14.3808 2.03762e-09 Final line search alpha, max atom move = 1 2.03762e-09 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0757 | 1.0757 | 1.0757 | 0.0 | 72.22 Neigh | 0.23015 | 0.23015 | 0.23015 | 0.0 | 15.45 Comm | 0.059913 | 0.059913 | 0.059913 | 0.0 | 4.02 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.06 Other | | 0.1226 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 258 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333096 -2319.1495 -2319.1495 -2997.9666 1581.0258 -1784.2307 -8790.6948 -2319.1495 0 1333100 -2319.1665 -2319.1665 -34.736735 1956.1664 6494.8758 -8555.2525 -2319.1665 0 1333200 -2319.1808 -2319.1808 6.010129 217.96965 -84.391906 -115.54736 -2319.1808 0 1333300 -2319.1809 -2319.1809 4.3204869 3.5650588 1.6301833 7.7662186 -2319.1809 0 1333400 -2319.181 -2319.181 3.0570678 1.0135416 6.2356491 1.9220127 -2319.181 0 1333500 -2319.181 -2319.181 0.34832584 -0.12039304 0.17320832 0.99216223 -2319.181 0 1333600 -2319.181 -2319.181 0.223528 0.16679998 0.22899576 0.27478825 -2319.181 0 1333700 -2319.181 -2319.181 -0.00016346622 0.00019803844 -0.00045635887 -0.00023207823 -2319.181 0 1333719 -2319.181 -2319.181 1.3690886e-05 2.9698094e-05 4.1044763e-05 -2.9670199e-05 -2319.181 0 Loop time of 0.967622 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.14950352 -2319.18095355 -2319.18095355 Force two-norm initial, final = 10.2409 1.21752e-07 Force max component initial, final = 9.49366 4.43217e-08 Final line search alpha, max atom move = 1 4.43217e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67645 | 0.67645 | 0.67645 | 0.0 | 69.91 Neigh | 0.17337 | 0.17337 | 0.17337 | 0.0 | 17.92 Comm | 0.039848 | 0.039848 | 0.039848 | 0.0 | 4.12 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.05 Other | | 0.0773 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 194 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333719 -2319.3307 -2319.3307 -603.5699 1336.314 -1162.308 -1984.7157 -2319.3307 0 1333800 -2319.3324 -2319.3324 -13.028154 -17.129066 -23.892894 1.9374987 -2319.3324 0 1333900 -2319.3324 -2319.3324 -10.678317 -19.90009 -6.6700813 -5.4647808 -2319.3324 0 1334000 -2319.3324 -2319.3324 1.2332069 1.7824908 0.77841408 1.1387159 -2319.3324 0 1334100 -2319.3324 -2319.3324 0.025716267 0.18225727 -0.54714989 0.44204142 -2319.3324 0 1334200 -2319.3324 -2319.3324 -3.074226e-05 0.0037743072 0.00098763465 -0.0048541686 -2319.3324 0 1334300 -2319.3324 -2319.3324 0.00018394692 0.00023271018 0.00025010977 6.9020809e-05 -2319.3324 0 1334396 -2319.3324 -2319.3324 1.9115484e-06 3.0678265e-06 1.4312863e-06 1.2355324e-06 -2319.3324 0 Loop time of 0.975711 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.33070866 -2319.33243028 -2319.33243028 Force two-norm initial, final = 2.94925 4.16706e-09 Force max component initial, final = 2.14299 3.3121e-09 Final line search alpha, max atom move = 1 3.3121e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73692 | 0.73692 | 0.73692 | 0.0 | 75.53 Neigh | 0.116 | 0.116 | 0.116 | 0.0 | 11.89 Comm | 0.038162 | 0.038162 | 0.038162 | 0.0 | 3.91 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.06 Other | | 0.08395 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334396 -2318.8661 -2318.8661 2134.1073 776.97905 -452.10124 6077.444 -2318.8661 0 1334400 -2318.8698 -2318.8698 -4778.3913 -7793.6567 -8070.89 1529.3729 -2318.8698 0 1334500 -2318.8797 -2318.8797 -64.32892 -5.5099188 -27.468827 -160.00801 -2318.8797 0 1334600 -2318.8797 -2318.8797 -1.336384 -2.9484034 -2.3331427 1.272394 -2318.8797 0 1334700 -2318.8797 -2318.8797 3.2149493 2.5509008 4.2451228 2.8488245 -2318.8797 0 1334800 -2318.8797 -2318.8797 -4.5505759 -7.6082584 4.1347126 -10.178182 -2318.8797 0 1334900 -2318.8797 -2318.8797 0.51430945 0.74899005 0.47025076 0.32368754 -2318.8797 0 1334963 -2318.8797 -2318.8797 0.10280051 -0.028794153 0.31722742 0.019968282 -2318.8797 0 Loop time of 0.899757 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 = -2318.86606392 -2318.87974411 -2318.87974411 Force two-norm initial, final = 6.92274 0.000357578 Force max component initial, final = 6.56185 0.000342563 Final line search alpha, max atom move = 1 0.000342563 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6176 | 0.6176 | 0.6176 | 0.0 | 68.64 Neigh | 0.17357 | 0.17357 | 0.17357 | 0.0 | 19.29 Comm | 0.037323 | 0.037323 | 0.037323 | 0.0 | 4.15 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.05 Other | | 0.07069 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 192 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334963 -2317.8468 -2317.8468 4741.476 227.07845 300.56999 13696.78 -2317.8468 0 1335000 -2317.9089 -2317.9089 252.98859 97.542589 465.21672 196.20646 -2317.9089 0 1335100 -2317.9126 -2317.9126 12.231515 19.376876 -1.4425595 18.760229 -2317.9126 0 1335200 -2317.9126 -2317.9126 14.486012 36.676425 -7.584036 14.365646 -2317.9126 0 1335300 -2317.9126 -2317.9126 -16.203895 -19.711537 -11.770231 -17.129917 -2317.9126 0 1335400 -2317.9126 -2317.9126 0.85893983 0.77993206 -0.1587095 1.9555969 -2317.9126 0 1335500 -2317.9126 -2317.9126 0.35411349 0.36779051 0.23756707 0.45698289 -2317.9126 0 1335530 -2317.9126 -2317.9126 -0.013144122 0.042281413 -0.023681458 -0.05803232 -2317.9126 0 Loop time of 0.951781 on 1 procs for 567 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.84684624 -2317.91263645 -2317.91263645 Force two-norm initial, final = 15.4491 0.000147719 Force max component initial, final = 14.7905 6.26621e-05 Final line search alpha, max atom move = 1 6.26621e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61617 | 0.61617 | 0.61617 | 0.0 | 64.74 Neigh | 0.22342 | 0.22342 | 0.22342 | 0.0 | 23.47 Comm | 0.040881 | 0.040881 | 0.040881 | 0.0 | 4.30 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.05 Other | | 0.07071 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 250 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335530 -2316.504 -2316.504 6436.2376 -600.45899 832.40217 19076.77 -2316.504 0 1335600 -2316.6212 -2316.6212 478.57873 1181.2681 1509.4699 -1255.0019 -2316.6212 0 1335700 -2316.6251 -2316.6251 -9.1130109 -4.3509343 -15.162642 -7.8254566 -2316.6251 0 1335800 -2316.6251 -2316.6251 -6.6437672 -16.028273 22.532291 -26.435319 -2316.6251 0 1335900 -2316.6252 -2316.6252 -3.5023817 -3.147048 -16.781448 9.4213509 -2316.6252 0 1336000 -2316.6252 -2316.6252 -0.46788953 -1.6654897 0.30459272 -0.042771642 -2316.6252 0 1336100 -2316.6252 -2316.6252 -0.10354579 -0.40266019 0.36544991 -0.27342709 -2316.6252 0 1336200 -2316.6252 -2316.6252 -0.20276009 0.65589385 -0.65401572 -0.61015839 -2316.6252 0 1336300 -2316.6252 -2316.6252 0.016426982 0.044281827 -1.2878005e-05 0.0050119955 -2316.6252 0 1336400 -2316.6252 -2316.6252 0.0062293754 0.0066816399 0.022450433 -0.010443946 -2316.6252 0 1336500 -2316.6252 -2316.6252 0.00030757042 0.00059841574 0.0003168266 7.4689086e-06 -2316.6252 0 1336557 -2316.6252 -2316.6252 -0.00016306584 2.1037966e-05 -0.00050904931 -1.1861799e-06 -2316.6252 0 Loop time of 1.58482 on 1 procs for 1027 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.50404534 -2316.62515489 -2316.62515489 Force two-norm initial, final = 21.5243 5.80309e-07 Force max component initial, final = 20.606 5.50046e-07 Final line search alpha, max atom move = 1 5.50046e-07 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1463 | 1.1463 | 1.1463 | 0.0 | 72.33 Neigh | 0.244 | 0.244 | 0.244 | 0.0 | 15.40 Comm | 0.063712 | 0.063712 | 0.063712 | 0.0 | 4.02 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.06 Other | | 0.1297 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 273 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336557 -2315.0632 -2315.0632 7272.6352 -913.73045 1129.9347 21601.701 -2315.0632 0 1336600 -2315.2078 -2315.2078 -94.981091 -32.731259 1429.2288 -1681.4408 -2315.2078 0 1336700 -2315.2135 -2315.2135 -15.245449 -32.591821 11.188239 -24.332764 -2315.2135 0 1336800 -2315.2137 -2315.2137 -8.9453667 18.143534 1.8506363 -46.83027 -2315.2137 0 1336900 -2315.2137 -2315.2137 -65.130847 -78.180969 -70.176663 -47.034909 -2315.2137 0 1337000 -2315.2137 -2315.2137 1.2199813 0.17366076 2.6144554 0.87182762 -2315.2137 0 1337100 -2315.2137 -2315.2137 0.8019246 0.57637317 0.058069343 1.7713313 -2315.2137 0 1337200 -2315.2137 -2315.2137 0.4630756 0.67963799 0.42517714 0.28441166 -2315.2137 0 1337300 -2315.2137 -2315.2137 -0.0069791512 -0.046539008 -0.095280375 0.12088193 -2315.2137 0 1337400 -2315.2137 -2315.2137 0.0027145333 0.0029042474 -0.0025186894 0.007758042 -2315.2137 0 1337500 -2315.2137 -2315.2137 -2.7567037e-06 5.6505129e-06 -2.6816173e-05 1.2895549e-05 -2315.2137 0 1337600 -2315.2137 -2315.2137 -3.7442492e-05 -4.0677915e-05 -4.1006125e-05 -3.0643435e-05 -2315.2137 0 1337614 -2315.2137 -2315.2137 -3.0263741e-05 -2.6137896e-05 -2.9008024e-05 -3.5645304e-05 -2315.2137 0 Loop time of 1.52598 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.06322126 -2315.21369187 -2315.21369187 Force two-norm initial, final = 24.3802 5.72935e-08 Force max component initial, final = 23.3427 3.85156e-08 Final line search alpha, max atom move = 1 3.85156e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1447 | 1.1447 | 1.1447 | 0.0 | 75.01 Neigh | 0.187 | 0.187 | 0.187 | 0.0 | 12.25 Comm | 0.060759 | 0.060759 | 0.060759 | 0.0 | 3.98 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.06 Other | | 0.1324 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 209 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337614 -2313.674 -2313.674 7178.146 -1360.7657 1198.3039 21696.9 -2313.674 0 1337700 -2313.823 -2313.823 -198.85352 -997.11573 -274.19098 674.74613 -2313.823 0 1337800 -2313.8235 -2313.8235 27.145234 94.756031 -29.112627 15.7923 -2313.8235 0 1337900 -2313.8236 -2313.8236 -37.494147 -99.101603 -5.0175454 -8.3632942 -2313.8236 0 1338000 -2313.8236 -2313.8236 -0.71115531 -2.3889212 -0.9273877 1.1828429 -2313.8236 0 1338100 -2313.8236 -2313.8236 -0.87698124 -1.4369745 -0.35577198 -0.83819724 -2313.8236 0 1338200 -2313.8236 -2313.8236 -0.010027929 -0.013783648 -0.0048583274 -0.011441812 -2313.8236 0 1338300 -2313.8236 -2313.8236 -0.00011902041 -0.00024085082 0.00010569537 -0.00022190578 -2313.8236 0 1338391 -2313.8236 -2313.8236 -3.7412335e-08 4.2125375e-07 -4.5614255e-07 -7.7348209e-08 -2313.8236 0 Loop time of 1.21766 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 = -2313.67403575 -2313.82358602 -2313.82358602 Force two-norm initial, final = 24.5083 6.96106e-10 Force max component initial, final = 23.4563 4.93333e-10 Final line search alpha, max atom move = 1 4.93333e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85167 | 0.85167 | 0.85167 | 0.0 | 69.94 Neigh | 0.21745 | 0.21745 | 0.21745 | 0.0 | 17.86 Comm | 0.049861 | 0.049861 | 0.049861 | 0.0 | 4.09 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.05 Other | | 0.09792 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 241 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338391 -2314.4461 -2314.4461 -2945.8496 -639.44288 716.41668 -8914.5227 -2314.4461 0 1338400 -2314.4674 -2314.4674 -546.37874 3073.9264 -4161.9177 -551.14488 -2314.4674 0 1338500 -2314.476 -2314.476 -171.48218 -259.0132 -39.790316 -215.64302 -2314.476 0 1338600 -2314.4762 -2314.4762 -0.70548315 2.7560011 -5.1801032 0.3076526 -2314.4762 0 1338700 -2314.4762 -2314.4762 -13.130862 -6.7230778 -25.284593 -7.3849163 -2314.4762 0 1338800 -2314.4762 -2314.4762 -0.75217897 0.35829388 -2.3595403 -0.25529043 -2314.4762 0 1338900 -2314.4762 -2314.4762 0.094026655 -0.08558597 -1.4033572 1.7710231 -2314.4762 0 1339000 -2314.4762 -2314.4762 0.022119731 -0.0031675533 0.02156419 0.047962556 -2314.4762 0 1339021 -2314.4762 -2314.4762 -0.025197047 -0.016370134 -0.0038634308 -0.055357577 -2314.4762 0 Loop time of 0.998244 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 = -2314.44614651 -2314.47623818 -2314.47623818 Force two-norm initial, final = 10.0871 9.53914e-05 Force max component initial, final = 9.64194 5.9876e-05 Final line search alpha, max atom move = 1 5.9876e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69052 | 0.69052 | 0.69052 | 0.0 | 69.17 Neigh | 0.18622 | 0.18622 | 0.18622 | 0.0 | 18.65 Comm | 0.041543 | 0.041543 | 0.041543 | 0.0 | 4.16 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.05 Other | | 0.07931 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 206 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339021 -2313.0876 -2313.0876 6549.3891 -1716.1086 1471.0467 19893.229 -2313.0876 0 1339100 -2313.2115 -2313.2115 -109.48473 -217.60474 -125.19675 14.347296 -2313.2115 0 1339200 -2313.2132 -2313.2132 -3.9277258 -54.613545 34.501574 8.3287934 -2313.2132 0 1339300 -2313.2133 -2313.2133 11.954857 4.2658657 20.700629 10.898076 -2313.2133 0 1339400 -2313.2133 -2313.2133 19.618726 24.711913 5.6600293 28.484236 -2313.2133 0 1339500 -2313.2133 -2313.2133 -1.223571 -1.7292298 -2.7328479 0.79136473 -2313.2133 0 1339600 -2313.2133 -2313.2133 0.36038378 1.0781171 -2.736146 2.7391802 -2313.2133 0 1339700 -2313.2133 -2313.2133 0.0099526252 0.0073635429 0.011973572 0.010520761 -2313.2133 0 1339800 -2313.2133 -2313.2133 3.7294175e-07 2.0402032e-07 5.2823015e-07 3.8657478e-07 -2313.2133 0 1339872 -2313.2133 -2313.2133 -2.0899245e-07 -1.432775e-07 -3.5693046e-07 -1.2676938e-07 -2313.2133 0 Loop time of 1.33087 on 1 procs for 851 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.0876438 -2313.21330009 -2313.21330009 Force two-norm initial, final = 22.518 4.82866e-10 Force max component initial, final = 21.5117 3.86119e-10 Final line search alpha, max atom move = 1 3.86119e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93266 | 0.93266 | 0.93266 | 0.0 | 70.08 Neigh | 0.23543 | 0.23543 | 0.23543 | 0.0 | 17.69 Comm | 0.054797 | 0.054797 | 0.054797 | 0.0 | 4.12 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.05 Other | | 0.1071 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59631 ave 59631 max 59631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59631 Ave neighs/atom = 514.06 Neighbor list builds = 260 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339872 -2311.9948 -2311.9948 5754.8116 -1715.0202 1265.5095 17713.945 -2311.9948 0 1339900 -2312.087 -2312.087 -3808.6338 -1675.2286 -6038.9001 -3711.7728 -2312.087 0 1340000 -2312.0943 -2312.0943 684.75362 216.70227 1053.8362 783.72237 -2312.0943 0 1340100 -2312.0949 -2312.0949 -6.2003477 -9.7437325 -1.3380749 -7.5192358 -2312.0949 0 1340200 -2312.0949 -2312.0949 -19.128259 -33.399048 -12.772065 -11.213665 -2312.0949 0 1340300 -2312.0949 -2312.0949 -9.1528229 1.6622557 -16.805807 -12.314917 -2312.0949 0 1340308 -2312.0949 -2312.0949 -0.68744969 -0.70111644 -0.64322881 -0.71800384 -2312.0949 0 Loop time of 0.760364 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.99477723 -2312.09486828 -2312.09486828 Force two-norm initial, final = 20.068 0.00135681 Force max component initial, final = 19.1636 0.000776743 Final line search alpha, max atom move = 1 0.000776743 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47714 | 0.47714 | 0.47714 | 0.0 | 62.75 Neigh | 0.19556 | 0.19556 | 0.19556 | 0.0 | 25.72 Comm | 0.032573 | 0.032573 | 0.032573 | 0.0 | 4.28 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.05 Other | | 0.05461 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59615 ave 59615 max 59615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59615 Ave neighs/atom = 513.922 Neighbor list builds = 217 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340308 -2311.0739 -2311.0739 4956.1458 -1434.6869 1083.6148 15219.51 -2311.0739 0 1340400 -2311.1473 -2311.1473 55.081268 149.79179 138.98167 -123.52966 -2311.1473 0 1340500 -2311.1476 -2311.1476 2.5828421 8.9715892 11.87046 -13.093523 -2311.1476 0 1340600 -2311.1476 -2311.1476 -23.977413 -39.529026 -36.114946 3.711733 -2311.1476 0 1340700 -2311.1476 -2311.1476 1.2097768 2.0500375 0.46795549 1.1113373 -2311.1476 0 1340724 -2311.1476 -2311.1476 0.45080037 0.4551131 0.43085507 0.46643293 -2311.1476 0 Loop time of 0.6806 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.07394237 -2311.14764257 -2311.14764257 Force two-norm initial, final = 17.2253 0.00114601 Force max component initial, final = 16.4716 0.000504799 Final line search alpha, max atom move = 1 0.000504799 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45618 | 0.45618 | 0.45618 | 0.0 | 67.03 Neigh | 0.14359 | 0.14359 | 0.14359 | 0.0 | 21.10 Comm | 0.028622 | 0.028622 | 0.028622 | 0.0 | 4.21 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.05 Other | | 0.05176 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59551 ave 59551 max 59551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59551 Ave neighs/atom = 513.371 Neighbor list builds = 159 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340724 -2310.3327 -2310.3327 4004.9883 -1263.0433 857.11877 12420.89 -2310.3327 0 1340800 -2310.3807 -2310.3807 204.4128 -561.66695 37.502899 1137.4024 -2310.3807 0 1340900 -2310.3816 -2310.3816 27.212612 3.5950031 34.816581 43.226252 -2310.3816 0 1341000 -2310.3818 -2310.3818 -13.904757 -26.180623 4.0628723 -19.596522 -2310.3818 0 1341100 -2310.3818 -2310.3818 -0.2485828 -0.64868479 -0.26910392 0.1720403 -2310.3818 0 1341200 -2310.3818 -2310.3818 0.0010060633 -0.0018684057 -0.0024076248 0.0072942206 -2310.3818 0 1341300 -2310.3818 -2310.3818 3.3713695e-05 4.4812953e-05 4.8757348e-05 7.5707833e-06 -2310.3818 0 1341400 -2310.3818 -2310.3818 8.1079958e-06 1.4020296e-05 1.5576074e-06 8.746084e-06 -2310.3818 0 1341467 -2310.3818 -2310.3818 -1.1556149e-07 -1.2095266e-07 -1.0186954e-07 -1.2386227e-07 -2310.3818 0 Loop time of 1.13745 on 1 procs for 743 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 = -2310.33267922 -2310.38175232 -2310.38175232 Force two-norm initial, final = 14.056 3.29089e-10 Force max component initial, final = 13.4475 1.34099e-10 Final line search alpha, max atom move = 1 1.34099e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81397 | 0.81397 | 0.81397 | 0.0 | 71.56 Neigh | 0.18475 | 0.18475 | 0.18475 | 0.0 | 16.24 Comm | 0.045421 | 0.045421 | 0.045421 | 0.0 | 3.99 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.06 Other | | 0.09249 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 204 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341467 -2309.77 -2309.77 2989.8058 -1040.3001 625.09655 9384.621 -2309.77 0 1341500 -2309.7967 -2309.7967 912.57625 1276.2349 998.5782 462.91571 -2309.7967 0 1341600 -2309.7985 -2309.7985 47.589421 162.46693 69.403065 -89.101729 -2309.7985 0 1341700 -2309.7986 -2309.7986 -2.0163481 -3.0562644 -1.6083249 -1.384455 -2309.7986 0 1341800 -2309.7986 -2309.7986 2.2327472 5.1127355 1.4063723 0.17913375 -2309.7986 0 1341900 -2309.7986 -2309.7986 0.2265523 0.27304107 0.26481585 0.14179998 -2309.7986 0 1341928 -2309.7986 -2309.7986 0.81381522 0.69283202 0.75382413 0.99478951 -2309.7986 0 Loop time of 0.736795 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 = -2309.76997078 -2309.79859903 -2309.79859903 Force two-norm initial, final = 10.63 0.00172025 Force max component initial, final = 10.1633 0.00107733 Final line search alpha, max atom move = 1 0.00107733 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50444 | 0.50444 | 0.50444 | 0.0 | 68.46 Neigh | 0.14366 | 0.14366 | 0.14366 | 0.0 | 19.50 Comm | 0.030713 | 0.030713 | 0.030713 | 0.0 | 4.17 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.05 Other | | 0.0575 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341928 -2309.3824 -2309.3824 2009.5238 -828.72153 428.37332 6428.9197 -2309.3824 0 1342000 -2309.3958 -2309.3958 30.187412 173.59001 -284.53346 201.50568 -2309.3958 0 1342100 -2309.3961 -2309.3961 -84.525418 -62.813916 -61.293601 -129.46874 -2309.3961 0 1342200 -2309.3961 -2309.3961 -2.034214 -2.1179998 -1.3191646 -2.6654775 -2309.3961 0 1342300 -2309.3961 -2309.3961 -0.64110018 -3.9513955 2.746776 -0.71868108 -2309.3961 0 1342382 -2309.3961 -2309.3961 0.97433112 1.2095189 0.63253806 1.0809364 -2309.3961 0 Loop time of 0.751475 on 1 procs for 454 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.38239011 -2309.39607362 -2309.39607362 Force two-norm initial, final = 7.29662 0.00201173 Force max component initial, final = 6.96393 0.00131041 Final line search alpha, max atom move = 1 0.00131041 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49797 | 0.49797 | 0.49797 | 0.0 | 66.27 Neigh | 0.16391 | 0.16391 | 0.16391 | 0.0 | 21.81 Comm | 0.031473 | 0.031473 | 0.031473 | 0.0 | 4.19 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.05 Other | | 0.05764 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 Neighbor list builds = 180 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 : 1342382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342382 -2309.168 -2309.168 1208.0146 -293.03023 269.72944 3647.3447 -2309.168 0 1342400 -2309.1717 -2309.1717 -34.936634 -92.144307 214.54675 -227.21234 -2309.1717 0 1342500 -2309.1723 -2309.1723 13.188976 58.4412 -74.491491 55.61722 -2309.1723 0 1342600 -2309.1724 -2309.1724 0.75754818 -0.78779351 3.5730637 -0.51262568 -2309.1724 0 1342700 -2309.1724 -2309.1724 1.6019202 2.8760962 1.617164 0.31250031 -2309.1724 0 1342800 -2309.1724 -2309.1724 0.024536255 0.027819665 0.071400446 -0.025611347 -2309.1724 0 1342900 -2309.1724 -2309.1724 -0.0033597197 -0.070041274 0.0023885736 0.057573541 -2309.1724 0 1343000 -2309.1724 -2309.1724 0.015683049 0.01879143 0.057293762 -0.029036044 -2309.1724 0 1343095 -2309.1724 -2309.1724 0.0055804031 -0.00948523 0.018379962 0.0078464774 -2309.1724 0 Loop time of 1.04132 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.16800616 -2309.17235473 -2309.17235473 Force two-norm initial, final = 4.11659 2.83519e-05 Force max component initial, final = 3.9515 1.99144e-05 Final line search alpha, max atom move = 1 1.99144e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78116 | 0.78116 | 0.78116 | 0.0 | 75.02 Neigh | 0.12877 | 0.12877 | 0.12877 | 0.0 | 12.37 Comm | 0.041258 | 0.041258 | 0.041258 | 0.0 | 3.96 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.06 Other | | 0.08934 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 Neighbor list builds = 142 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343095 -2309.1242 -2309.1242 190.30072 -147.45347 34.925255 683.43037 -2309.1242 0 1343100 -2309.1244 -2309.1244 -498.51797 -541.86841 -418.92816 -534.75734 -2309.1244 0 1343200 -2309.1244 -2309.1244 -18.442781 -1.8932676 -18.91113 -34.523946 -2309.1244 0 1343300 -2309.1244 -2309.1244 -3.5888088 -2.9331389 -4.8770282 -2.9562593 -2309.1244 0 1343400 -2309.1244 -2309.1244 0.14315674 0.19564577 0.33108122 -0.097256777 -2309.1244 0 1343409 -2309.1244 -2309.1244 0.63327814 0.54518461 0.78663322 0.56801658 -2309.1244 0 Loop time of 0.506373 on 1 procs for 314 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.12424995 -2309.12443364 -2309.12443364 Force two-norm initial, final = 0.790975 0.00127418 Force max component initial, final = 0.740491 0.000852323 Final line search alpha, max atom move = 1 0.000852323 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3493 | 0.3493 | 0.3493 | 0.0 | 68.98 Neigh | 0.096521 | 0.096521 | 0.096521 | 0.0 | 19.06 Comm | 0.02082 | 0.02082 | 0.02082 | 0.0 | 4.11 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.05 Other | | 0.0394 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59463 ave 59463 max 59463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59463 Ave neighs/atom = 512.612 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343409 -2309.2523 -2309.2523 -562.26699 338.7881 -92.770107 -1932.819 -2309.2523 0 1343500 -2309.2536 -2309.2536 -19.603525 -26.389311 11.865559 -44.286823 -2309.2536 0 1343600 -2309.2536 -2309.2536 -3.2716788 -28.027522 0.65374826 17.558737 -2309.2536 0 1343700 -2309.2536 -2309.2536 1.807214 2.2308036 0.90823463 2.2826037 -2309.2536 0 1343800 -2309.2536 -2309.2536 -0.063592747 0.19327188 -0.037059429 -0.34699069 -2309.2536 0 1343900 -2309.2536 -2309.2536 0.019929742 0.082089269 -0.011258114 -0.011041931 -2309.2536 0 1344000 -2309.2536 -2309.2536 -0.00068731938 -0.00039540715 -0.00069357396 -0.00097297701 -2309.2536 0 1344100 -2309.2536 -2309.2536 -0.00012982935 -0.00028563797 -3.3500625e-05 -7.0349441e-05 -2309.2536 0 1344199 -2309.2536 -2309.2536 -4.622917e-07 -8.1757801e-07 -1.5624764e-07 -4.1304945e-07 -2309.2536 0 Loop time of 1.09469 on 1 procs for 790 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.25232084 -2309.25364088 -2309.25364088 Force two-norm initial, final = 2.20707 1.03709e-09 Force max component initial, final = 2.09423 8.85805e-10 Final line search alpha, max atom move = 1 8.85805e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88055 | 0.88055 | 0.88055 | 0.0 | 80.44 Neigh | 0.074675 | 0.074675 | 0.074675 | 0.0 | 6.82 Comm | 0.040514 | 0.040514 | 0.040514 | 0.0 | 3.70 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.06 Other | | 0.09814 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59487 ave 59487 max 59487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59487 Ave neighs/atom = 512.819 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 : 1344199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344199 -2309.5516 -2309.5516 -1464.8768 554.91106 -310.58245 -4638.959 -2309.5516 0 1344200 -2309.552 -2309.552 707.81487 1151.7364 848.98666 122.72157 -2309.552 0 1344300 -2309.5591 -2309.5591 26.49732 28.402288 33.996196 17.093474 -2309.5591 0 1344400 -2309.5592 -2309.5592 -7.1861935 -18.68762 0.61051848 -3.4814794 -2309.5592 0 1344500 -2309.5592 -2309.5592 0.22168568 -6.4408322 3.0441147 4.0617745 -2309.5592 0 1344600 -2309.5592 -2309.5592 0.31827203 1.4187476 -0.66556459 0.20163303 -2309.5592 0 1344700 -2309.5592 -2309.5592 -0.0052575129 0.17815017 0.044124014 -0.23804672 -2309.5592 0 1344800 -2309.5592 -2309.5592 0.2129307 0.61695476 0.48117429 -0.45933694 -2309.5592 0 1344841 -2309.5592 -2309.5592 -0.30972119 -0.037568152 -0.41753726 -0.47405815 -2309.5592 0 Loop time of 0.961687 on 1 procs for 642 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.55161029 -2309.55920026 -2309.55920026 Force two-norm initial, final = 5.25734 0.000718581 Force max component initial, final = 5.02612 0.000513623 Final line search alpha, max atom move = 1 0.000513623 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71554 | 0.71554 | 0.71554 | 0.0 | 74.40 Neigh | 0.12869 | 0.12869 | 0.12869 | 0.0 | 13.38 Comm | 0.037314 | 0.037314 | 0.037314 | 0.0 | 3.88 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.05 Other | | 0.07949 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59559 ave 59559 max 59559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59559 Ave neighs/atom = 513.44 Neighbor list builds = 140 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344841 -2310.0245 -2310.0245 -2312.8283 771.63552 -486.14506 -7223.9755 -2310.0245 0 1344900 -2310.0425 -2310.0425 82.509589 144.72631 44.905551 57.896902 -2310.0425 0 1345000 -2310.0433 -2310.0433 20.30151 2.5921233 46.433257 11.879151 -2310.0433 0 1345100 -2310.0433 -2310.0433 -5.7592431 16.007341 -9.6826799 -23.60239 -2310.0433 0 1345200 -2310.0433 -2310.0433 -1.1552701 -0.82525366 -1.3596977 -1.2808591 -2310.0433 0 1345300 -2310.0433 -2310.0433 -0.091968411 -0.41453455 0.20243564 -0.063806329 -2310.0433 0 1345390 -2310.0433 -2310.0433 -0.0012803798 -0.0010524022 -0.0014821596 -0.0013065776 -2310.0433 0 Loop time of 0.893061 on 1 procs for 549 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.02449345 -2310.04328467 -2310.04328467 Force two-norm initial, final = 8.17733 3.00293e-06 Force max component initial, final = 7.82594 1.60539e-06 Final line search alpha, max atom move = 1 1.60539e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6132 | 0.6132 | 0.6132 | 0.0 | 68.66 Neigh | 0.17414 | 0.17414 | 0.17414 | 0.0 | 19.50 Comm | 0.036524 | 0.036524 | 0.036524 | 0.0 | 4.09 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.05 Other | | 0.06862 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59607 ave 59607 max 59607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59607 Ave neighs/atom = 513.853 Neighbor list builds = 191 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345390 -2310.6743 -2310.6743 -3173.7307 970.06241 -705.29779 -9785.9566 -2310.6743 0 1345400 -2310.7006 -2310.7006 3505.8195 456.45809 5703.2905 4357.7099 -2310.7006 0 1345500 -2310.7087 -2310.7087 -41.792716 -4.393992 -42.336936 -78.647219 -2310.7087 0 1345600 -2310.7092 -2310.7092 7.421019 0.54434486 16.714972 5.0037396 -2310.7092 0 1345700 -2310.7092 -2310.7092 3.1293392 3.2705522 2.8771786 3.2402868 -2310.7092 0 1345800 -2310.7092 -2310.7092 0.21444779 -0.49420689 0.49830285 0.63924741 -2310.7092 0 1345900 -2310.7092 -2310.7092 -0.43667043 -0.37089856 -0.56398779 -0.37512493 -2310.7092 0 1346000 -2310.7092 -2310.7092 0.0028982165 -0.10705887 0.13701585 -0.021262329 -2310.7092 0 1346100 -2310.7092 -2310.7092 0.00071614057 0.00076207223 0.0007360032 0.0006503463 -2310.7092 0 1346170 -2310.7092 -2310.7092 3.3192554e-05 4.451588e-05 6.7492773e-05 -1.2430991e-05 -2310.7092 0 Loop time of 1.21883 on 1 procs for 780 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.6743038 -2310.70916931 -2310.70916931 Force two-norm initial, final = 11.0692 9.37381e-08 Force max component initial, final = 10.5994 7.30858e-08 Final line search alpha, max atom move = 1 7.30858e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8698 | 0.8698 | 0.8698 | 0.0 | 71.36 Neigh | 0.20298 | 0.20298 | 0.20298 | 0.0 | 16.65 Comm | 0.048422 | 0.048422 | 0.048422 | 0.0 | 3.97 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.05 Other | | 0.09682 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 223 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346170 -2311.5029 -2311.5029 -3968.8463 1130.931 -864.93727 -12172.533 -2311.5029 0 1346200 -2311.5528 -2311.5528 -723.04774 -2201.4615 1010.12 -977.80171 -2311.5528 0 1346300 -2311.5579 -2311.5579 -26.849347 148.60575 -114.08651 -115.06728 -2311.5579 0 1346400 -2311.5581 -2311.5581 -24.711511 -43.676553 -37.478649 7.0206698 -2311.5581 0 1346500 -2311.5581 -2311.5581 -4.3840614 -6.9731966 -19.956866 13.777878 -2311.5581 0 1346600 -2311.5581 -2311.5581 -0.43376725 -1.3402214 -0.3830888 0.42200841 -2311.5581 0 1346700 -2311.5581 -2311.5581 -0.5360331 -0.53400618 -1.0636614 -0.010431714 -2311.5581 0 1346800 -2311.5581 -2311.5581 -0.26779157 -0.59335326 -0.51301781 0.30299636 -2311.5581 0 1346900 -2311.5581 -2311.5581 0.0001936929 -0.0014492739 0.0023729704 -0.00034261783 -2311.5581 0 1347000 -2311.5581 -2311.5581 9.0989389e-07 -7.4407411e-06 2.813404e-05 -1.7963617e-05 -2311.5581 0 1347100 -2311.5581 -2311.5581 -1.4964631e-07 -1.5919392e-07 5.0078616e-08 -3.3982362e-07 -2311.5581 0 1347146 -2311.5581 -2311.5581 -9.6502829e-09 -1.5150774e-08 -4.452862e-08 3.0728545e-08 -2311.5581 0 Loop time of 1.4904 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.50291888 -2311.55806712 -2311.55806712 Force two-norm initial, final = 13.7624 1.47062e-10 Force max component initial, final = 13.1809 5.10526e-11 Final line search alpha, max atom move = 1 5.10526e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0906 | 1.0906 | 1.0906 | 0.0 | 73.18 Neigh | 0.21909 | 0.21909 | 0.21909 | 0.0 | 14.70 Comm | 0.058338 | 0.058338 | 0.058338 | 0.0 | 3.91 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.06 Other | | 0.1213 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 240 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347146 -2312.508 -2312.508 -4623.3612 1320.7316 -987.57025 -14203.245 -2312.508 0 1347200 -2312.5821 -2312.5821 -359.21588 -500.98757 44.66562 -621.32568 -2312.5821 0 1347300 -2312.5853 -2312.5853 -175.55544 -76.938155 -367.1704 -82.557775 -2312.5853 0 1347400 -2312.5854 -2312.5854 -9.1286487 -9.9748528 -8.9045897 -8.5065036 -2312.5854 0 1347500 -2312.5854 -2312.5854 -6.0298723 -2.563391 -17.307568 1.7813424 -2312.5854 0 1347600 -2312.5854 -2312.5854 -1.3009758 1.6413873 -2.0506302 -3.4936845 -2312.5854 0 1347663 -2312.5854 -2312.5854 -0.077251546 -0.12744749 -0.15778322 0.053476063 -2312.5854 0 Loop time of 0.902524 on 1 procs for 517 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.50797061 -2312.58540928 -2312.58540928 Force two-norm initial, final = 16.0698 0.000440393 Force max component initial, final = 15.3748 0.000170741 Final line search alpha, max atom move = 1 0.000170741 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58013 | 0.58013 | 0.58013 | 0.0 | 64.28 Neigh | 0.21727 | 0.21727 | 0.21727 | 0.0 | 24.07 Comm | 0.038378 | 0.038378 | 0.038378 | 0.0 | 4.25 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.05 Other | | 0.06618 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 236 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347663 -2313.6727 -2313.6727 -5239.1507 1375.4307 -1122.1439 -15970.739 -2313.6727 0 1347700 -2313.7657 -2313.7657 -247.46215 -190.034 -228.61469 -323.73777 -2313.7657 0 1347800 -2313.7727 -2313.7727 -81.909012 13.594524 -146.00217 -113.31939 -2313.7727 0 1347900 -2313.7728 -2313.7728 14.051273 6.105589 7.7599985 28.28823 -2313.7728 0 1348000 -2313.7728 -2313.7728 5.150434 2.6939497 11.679806 1.0775459 -2313.7728 0 1348100 -2313.7728 -2313.7728 -6.6079138 4.128794 -22.084821 -1.8677148 -2313.7728 0 1348200 -2313.7728 -2313.7728 -0.16096742 -1.0938536 -0.41468689 1.0256382 -2313.7728 0 1348300 -2313.7728 -2313.7728 -0.13607767 -0.3990314 0.012294843 -0.021496466 -2313.7728 0 1348400 -2313.7728 -2313.7728 -0.0013043122 -0.00074981141 -0.0029246473 -0.00023847783 -2313.7728 0 1348500 -2313.7728 -2313.7728 0.00060727859 0.0013020768 0.00082598651 -0.00030622757 -2313.7728 0 1348509 -2313.7728 -2313.7728 -0.00095952173 -0.0012692933 -0.00062297882 -0.00098629308 -2313.7728 0 Loop time of 1.36927 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 = -2313.67266631 -2313.77284998 -2313.77284998 Force two-norm initial, final = 18.0667 2.50257e-06 Force max component initial, final = 17.2816 1.37278e-06 Final line search alpha, max atom move = 1 1.37278e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94542 | 0.94542 | 0.94542 | 0.0 | 69.05 Neigh | 0.26034 | 0.26034 | 0.26034 | 0.0 | 19.01 Comm | 0.05625 | 0.05625 | 0.05625 | 0.0 | 4.11 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.05 Other | | 0.1063 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 284 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348509 -2314.9644 -2314.9644 -5673.1096 1329.3136 -1255.197 -17093.446 -2314.9644 0 1348600 -2315.0797 -2315.0797 443.43364 487.73583 -118.44027 961.00535 -2315.0797 0 1348700 -2315.0819 -2315.0819 19.450519 10.821157 24.531352 22.999046 -2315.0819 0 1348800 -2315.082 -2315.082 -56.711331 -109.93604 -34.74616 -25.45179 -2315.082 0 1348900 -2315.082 -2315.082 0.012451512 1.6578427 -8.1279781 6.5074899 -2315.082 0 1349000 -2315.082 -2315.082 1.4343002 1.883375 0.71971889 1.6998066 -2315.082 0 1349100 -2315.082 -2315.082 -4.7309011 -5.866411 0.43604942 -8.7623417 -2315.082 0 1349200 -2315.082 -2315.082 -0.18081974 -0.05832003 -0.19798535 -0.28615385 -2315.082 0 1349300 -2315.082 -2315.082 -0.016245641 -0.040904311 -0.0073324155 -0.00050019628 -2315.082 0 1349400 -2315.082 -2315.082 -0.006101485 -0.011145935 -0.011307795 0.004149275 -2315.082 0 1349500 -2315.082 -2315.082 -0.0003253336 9.6717707e-07 -0.00011317094 -0.00086379703 -2315.082 0 1349585 -2315.082 -2315.082 -2.8994308e-07 -2.5181791e-07 6.6541703e-07 -1.2834284e-06 -2315.082 0 Loop time of 1.65531 on 1 procs for 1076 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.96436079 -2315.08203264 -2315.08203264 Force two-norm initial, final = 19.3407 5.45633e-09 Force max component initial, final = 18.4886 1.38824e-09 Final line search alpha, max atom move = 1 1.38824e-09 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2038 | 1.2038 | 1.2038 | 0.0 | 72.72 Neigh | 0.24971 | 0.24971 | 0.24971 | 0.0 | 15.09 Comm | 0.06558 | 0.06558 | 0.06558 | 0.0 | 3.96 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.05 Other | | 0.1351 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 272 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349585 -2316.3116 -2316.3116 -5713.8252 1228.9681 -1156.7114 -17213.732 -2316.3116 0 1349600 -2316.4097 -2316.4097 1671.5863 -1414.2867 3960.4009 2468.6448 -2316.4097 0 1349700 -2316.4324 -2316.4324 -174.50694 -13.60894 -544.25693 34.345038 -2316.4324 0 1349800 -2316.4335 -2316.4335 -8.2647361 -12.357657 -9.3909882 -3.0455635 -2316.4335 0 1349900 -2316.4335 -2316.4335 -23.707452 -39.592 -18.5298 -13.000557 -2316.4335 0 1350000 -2316.4335 -2316.4335 2.054677 -0.1274314 6.0471296 0.24433281 -2316.4335 0 1350100 -2316.4335 -2316.4335 0.25075375 0.05148027 -0.080842345 0.78162334 -2316.4335 0 1350189 -2316.4335 -2316.4335 -0.26595277 -0.57079446 0.20187729 -0.42894115 -2316.4335 0 Loop time of 1.05411 on 1 procs for 604 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.31158637 -2316.43351157 -2316.43351157 Force two-norm initial, final = 19.4733 0.00110695 Force max component initial, final = 18.6104 0.000616757 Final line search alpha, max atom move = 1 0.000616757 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67851 | 0.67851 | 0.67851 | 0.0 | 64.37 Neigh | 0.25374 | 0.25374 | 0.25374 | 0.0 | 24.07 Comm | 0.044528 | 0.044528 | 0.044528 | 0.0 | 4.22 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.05 Other | | 0.0767 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 280 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350189 -2317.5903 -2317.5903 -5324.8435 961.98936 -1080.512 -15856.008 -2317.5903 0 1350200 -2317.673 -2317.673 -781.41964 899.30044 -641.30742 -2602.2519 -2317.673 0 1350300 -2317.6931 -2317.6931 502.78578 1738.0785 -628.28714 398.56602 -2317.6931 0 1350400 -2317.6944 -2317.6944 22.000562 -3.9704845 43.847467 26.124704 -2317.6944 0 1350500 -2317.6944 -2317.6944 -14.353914 -40.322143 -42.323062 39.583464 -2317.6944 0 1350600 -2317.6944 -2317.6944 1.3417179 -0.63634447 -1.120394 5.781892 -2317.6944 0 1350700 -2317.6944 -2317.6944 -0.11923356 0.63213328 -0.19489594 -0.79493802 -2317.6944 0 1350800 -2317.6944 -2317.6944 0.0040704118 0.039836191 0.091498678 -0.11912363 -2317.6944 0 1350900 -2317.6944 -2317.6944 -0.00041225909 -0.00014846213 -0.00020866056 -0.00087965457 -2317.6944 0 1351000 -2317.6944 -2317.6944 -4.3283154e-06 -7.3252009e-06 5.8491376e-06 -1.1508883e-05 -2317.6944 0 1351055 -2317.6944 -2317.6944 -5.097471e-08 1.7234826e-07 -1.8250193e-07 -1.4277046e-07 -2317.6944 0 Loop time of 1.37056 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.5903046 -2317.69443789 -2317.69443789 Force two-norm initial, final = 17.9358 7.65114e-10 Force max component initial, final = 17.135 1.97158e-10 Final line search alpha, max atom move = 1 1.97158e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97003 | 0.97003 | 0.97003 | 0.0 | 70.78 Neigh | 0.23708 | 0.23708 | 0.23708 | 0.0 | 17.30 Comm | 0.054833 | 0.054833 | 0.054833 | 0.0 | 4.00 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.05 Other | | 0.1077 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 262 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351055 -2318.6141 -2318.6141 -4285.438 434.20664 -784.05707 -12506.464 -2318.6141 0 1351100 -2318.6736 -2318.6736 372.74857 -29.541709 901.24667 246.54075 -2318.6736 0 1351200 -2318.6775 -2318.6775 1.3821961 -22.734386 48.898101 -22.017128 -2318.6775 0 1351300 -2318.6776 -2318.6776 8.7028163 14.713693 53.122983 -41.728227 -2318.6776 0 1351400 -2318.6776 -2318.6776 1.1485443 5.2971203 -1.0072005 -0.84428686 -2318.6776 0 1351500 -2318.6776 -2318.6776 1.933181 1.325212 1.1754412 3.2988899 -2318.6776 0 1351600 -2318.6776 -2318.6776 0.42367316 0.15219412 0.41694488 0.70188047 -2318.6776 0 1351700 -2318.6776 -2318.6776 -0.20129316 -0.70801426 0.15287945 -0.048744676 -2318.6776 0 1351800 -2318.6776 -2318.6776 -0.81082171 -0.32861262 -1.1153666 -0.98848585 -2318.6776 0 1351900 -2318.6776 -2318.6776 -0.093761091 -0.1235846 0.074508728 -0.2322074 -2318.6776 0 1352000 -2318.6776 -2318.6776 0.055990974 0.053375423 0.09345984 0.021137659 -2318.6776 0 1352100 -2318.6776 -2318.6776 -0.0011274081 -0.012544053 0.014223598 -0.0050617691 -2318.6776 0 1352199 -2318.6776 -2318.6776 -2.8473163e-06 -8.2329175e-06 4.0166376e-06 -4.3256689e-06 -2318.6776 0 Loop time of 1.74392 on 1 procs for 1144 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.6141436 -2318.67760078 -2318.67760078 Force two-norm initial, final = 14.1219 1.60018e-08 Force max component initial, final = 13.51 8.88983e-09 Final line search alpha, max atom move = 1 8.88983e-09 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2821 | 1.2821 | 1.2821 | 0.0 | 73.52 Neigh | 0.2504 | 0.2504 | 0.2504 | 0.0 | 14.36 Comm | 0.068357 | 0.068357 | 0.068357 | 0.0 | 3.92 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.05 Other | | 0.1419 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 276 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352199 -2319.1653 -2319.1653 -2237.6479 -22.144731 -199.76636 -6491.0326 -2319.1653 0 1352200 -2319.1661 -2319.1661 1021.4365 1541.1827 1421.9616 101.16532 -2319.1661 0 1352300 -2319.182 -2319.182 39.144095 151.61932 146.57381 -180.76085 -2319.182 0 1352400 -2319.1822 -2319.1822 1.2007856 -0.079748698 2.1362229 1.5458825 -2319.1822 0 1352500 -2319.1822 -2319.1822 -0.2965491 -4.544656 -3.777673 7.4326817 -2319.1822 0 1352600 -2319.1822 -2319.1822 -0.52186527 -1.137534 -0.57045483 0.14239299 -2319.1822 0 1352700 -2319.1822 -2319.1822 0.51851964 0.446938 0.26886768 0.83975323 -2319.1822 0 1352800 -2319.1822 -2319.1822 -0.015970567 0.077272079 0.15073521 -0.27591899 -2319.1822 0 1352848 -2319.1822 -2319.1822 0.059230127 0.092909687 -0.006516124 0.091296817 -2319.1822 0 Loop time of 1.02974 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.16534708 -2319.18220387 -2319.18220387 Force two-norm initial, final = 7.32337 0.000150375 Force max component initial, final = 7.00977 0.000100314 Final line search alpha, max atom move = 1 0.000100314 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72789 | 0.72789 | 0.72789 | 0.0 | 70.69 Neigh | 0.17964 | 0.17964 | 0.17964 | 0.0 | 17.44 Comm | 0.041104 | 0.041104 | 0.041104 | 0.0 | 3.99 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.05 Other | | 0.08039 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 198 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352848 -2319.0901 -2319.0901 433.07992 -513.23464 561.0919 1251.3825 -2319.0901 0 1352900 -2319.0907 -2319.0907 -0.46478078 31.178043 -7.9822366 -24.590149 -2319.0907 0 1353000 -2319.0907 -2319.0907 -1.8265694 -3.3023181 0.50942301 -2.6868133 -2319.0907 0 1353100 -2319.0907 -2319.0907 0.4494017 0.64158231 -0.17286166 0.87948446 -2319.0907 0 1353200 -2319.0907 -2319.0907 0.20355517 0.049602215 0.23125131 0.32981198 -2319.0907 0 1353300 -2319.0907 -2319.0907 -0.00039717882 -0.00032702293 -0.00027721837 -0.00058729515 -2319.0907 0 1353349 -2319.0907 -2319.0907 -0.00036653538 -0.00015929885 -0.00033139062 -0.00060891667 -2319.0907 0 Loop time of 0.750597 on 1 procs for 501 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.09013493 -2319.09073812 -2319.09073812 Force two-norm initial, final = 1.63079 8.04e-07 Force max component initial, final = 1.35119 6.57476e-07 Final line search alpha, max atom move = 1 6.57476e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56181 | 0.56181 | 0.56181 | 0.0 | 74.85 Neigh | 0.097151 | 0.097151 | 0.097151 | 0.0 | 12.94 Comm | 0.02887 | 0.02887 | 0.02887 | 0.0 | 3.85 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.05 Other | | 0.06226 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 107 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353349 -2318.4102 -2318.4102 2979.223 -1260.1378 1259.139 8938.6676 -2318.4102 0 1353400 -2318.4386 -2318.4386 28.044317 90.877482 -113.24227 106.49774 -2318.4386 0 1353500 -2318.4397 -2318.4397 15.905089 11.135661 23.67112 12.908486 -2318.4397 0 1353600 -2318.4397 -2318.4397 -1.7749845 -0.95716328 -1.680727 -2.6870631 -2318.4397 0 1353700 -2318.4397 -2318.4397 -1.0635404 -1.6105458 -0.44730429 -1.1327711 -2318.4397 0 1353800 -2318.4397 -2318.4397 0.12314605 0.47498047 -0.18542325 0.079880944 -2318.4397 0 1353803 -2318.4397 -2318.4397 0.27133415 0.22594185 -0.11041411 0.69847471 -2318.4397 0 Loop time of 0.782258 on 1 procs for 454 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.41020501 -2318.43968136 -2318.43968136 Force two-norm initial, final = 10.2697 0.000809279 Force max component initial, final = 9.65184 0.000754162 Final line search alpha, max atom move = 1 0.000754162 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50857 | 0.50857 | 0.50857 | 0.0 | 65.01 Neigh | 0.18365 | 0.18365 | 0.18365 | 0.0 | 23.48 Comm | 0.032857 | 0.032857 | 0.032857 | 0.0 | 4.20 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.05 Other | | 0.05668 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 202 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353803 -2317.32 -2317.32 5124.4714 -1568.9287 1782.0748 15160.268 -2317.32 0 1353900 -2317.3976 -2317.3976 260.14444 -4.3361542 443.44519 341.32429 -2317.3976 0 1354000 -2317.3984 -2317.3984 42.143513 5.9924898 3.7278737 116.71017 -2317.3984 0 1354100 -2317.3984 -2317.3984 26.405621 35.842585 41.54264 1.8316364 -2317.3984 0 1354200 -2317.3984 -2317.3984 -22.303035 -24.061651 -25.592189 -17.255264 -2317.3984 0 1354300 -2317.3984 -2317.3984 0.26225781 0.77025366 -0.054854918 0.071374704 -2317.3984 0 1354400 -2317.3984 -2317.3984 0.018586549 0.52316012 -0.16841673 -0.29898374 -2317.3984 0 1354500 -2317.3984 -2317.3984 0.085112632 0.058933084 0.12630298 0.070101835 -2317.3984 0 1354600 -2317.3984 -2317.3984 -0.019723527 -0.013599767 0.0058848987 -0.051455712 -2317.3984 0 1354700 -2317.3984 -2317.3984 -0.00016510251 -0.00022560027 0.00015591329 -0.00042562054 -2317.3984 0 1354784 -2317.3984 -2317.3984 -4.091819e-05 -6.9263869e-05 -4.9633601e-05 -3.8570998e-06 -2317.3984 0 Loop time of 1.50478 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.31995287 -2317.3984321 -2317.3984321 Force two-norm initial, final = 17.2719 9.2486e-08 Force max component initial, final = 16.3729 7.48389e-08 Final line search alpha, max atom move = 1 7.48389e-08 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0983 | 1.0983 | 1.0983 | 0.0 | 72.99 Neigh | 0.22196 | 0.22196 | 0.22196 | 0.0 | 14.75 Comm | 0.060013 | 0.060013 | 0.060013 | 0.0 | 3.99 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.05 Other | | 0.1235 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 243 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354784 -2316.055 -2316.055 6233.8163 -1733.7287 2043.3696 18391.808 -2316.055 0 1354800 -2316.1519 -2316.1519 4007.6183 6776.344 -108.37055 5354.8815 -2316.1519 0 1354900 -2316.1667 -2316.1667 97.266217 249.69444 241.83474 -199.73053 -2316.1667 0 1355000 -2316.1672 -2316.1672 -6.490044 -14.554295 -8.146314 3.2304775 -2316.1672 0 1355100 -2316.1672 -2316.1672 -13.270444 -22.833557 -29.65563 12.677856 -2316.1672 0 1355200 -2316.1672 -2316.1672 -12.085336 -33.457108 -2.8486019 0.049701887 -2316.1672 0 1355300 -2316.1672 -2316.1672 0.39038439 -0.84319015 0.63607373 1.3782696 -2316.1672 0 1355400 -2316.1672 -2316.1672 -0.73706482 -1.3892759 0.055262899 -0.87718143 -2316.1672 0 1355500 -2316.1672 -2316.1672 0.00096280815 0.14952362 -0.22071732 0.074082124 -2316.1672 0 1355600 -2316.1672 -2316.1672 0.0026561479 -0.0090251279 0.028489523 -0.011495952 -2316.1672 0 1355700 -2316.1672 -2316.1672 0.00053166047 0.00074484804 0.0014689358 -0.0006188024 -2316.1672 0 1355800 -2316.1672 -2316.1672 1.4644691e-06 -4.9830903e-06 -4.8400268e-06 1.4216524e-05 -2316.1672 0 1355900 -2316.1672 -2316.1672 3.0134842e-07 2.607471e-07 2.7259894e-07 3.7069921e-07 -2316.1672 0 1355945 -2316.1672 -2316.1672 -1.0369058e-07 -7.9911465e-08 -7.4431268e-08 -1.56729e-07 -2316.1672 0 Loop time of 1.71836 on 1 procs for 1161 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.05495251 -2316.16719022 -2316.16719022 Force two-norm initial, final = 20.9216 2.17505e-10 Force max component initial, final = 19.8692 1.69308e-10 Final line search alpha, max atom move = 1 1.69308e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2933 | 1.2933 | 1.2933 | 0.0 | 75.26 Neigh | 0.21147 | 0.21147 | 0.21147 | 0.0 | 12.31 Comm | 0.066867 | 0.066867 | 0.066867 | 0.0 | 3.89 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.06 Other | | 0.1455 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 233 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355945 -2314.7899 -2314.7899 6302.5171 -2102.2445 1967.9295 19041.867 -2314.7899 0 1356000 -2314.9044 -2314.9044 433.37527 -2456.0066 2631.4175 1124.7149 -2314.9044 0 1356100 -2314.9089 -2314.9089 -1.2699795 -11.684692 -1.6445553 9.5193085 -2314.9089 0 1356200 -2314.909 -2314.909 66.330218 114.51938 62.653129 21.818143 -2314.909 0 1356300 -2314.909 -2314.909 -0.061984694 -0.13390634 0.25264562 -0.30469336 -2314.909 0 1356400 -2314.909 -2314.909 -0.0072518843 -0.3461437 0.073702589 0.25068546 -2314.909 0 1356500 -2314.909 -2314.909 -0.38236796 -0.51335292 -0.56612682 -0.06762413 -2314.909 0 1356563 -2314.909 -2314.909 0.051443921 -0.0945389 0.32387457 -0.07500391 -2314.909 0 Loop time of 0.986137 on 1 procs for 618 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.78988773 -2314.90898977 -2314.90898977 Force two-norm initial, final = 21.6792 0.000636603 Force max component initial, final = 20.5795 0.000350148 Final line search alpha, max atom move = 1 0.000350148 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68894 | 0.68894 | 0.68894 | 0.0 | 69.86 Neigh | 0.17833 | 0.17833 | 0.17833 | 0.0 | 18.08 Comm | 0.040384 | 0.040384 | 0.040384 | 0.0 | 4.10 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.05 Other | | 0.07783 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 197 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356563 -2313.6248 -2313.6248 6099.525 -1885.6151 1804.444 18379.746 -2313.6248 0 1356600 -2313.7258 -2313.7258 -782.03836 -504.51317 241.50743 -2083.1093 -2313.7258 0 1356700 -2313.7319 -2313.7319 -765.26929 -717.86407 -612.24846 -965.69533 -2313.7319 0 1356800 -2313.7322 -2313.7322 20.416243 -3.5735158 16.634047 48.188198 -2313.7322 0 1356900 -2313.7322 -2313.7322 0.68976394 5.569073 -5.2888344 1.7890532 -2313.7322 0 1357000 -2313.7322 -2313.7322 -1.0702742 -2.2209742 3.8661665 -4.856015 -2313.7322 0 1357100 -2313.7322 -2313.7322 -4.1586368 -13.187586 1.2293768 -0.51770161 -2313.7322 0 1357200 -2313.7322 -2313.7322 0.15774109 -0.087779867 0.16632623 0.39467691 -2313.7322 0 1357208 -2313.7322 -2313.7322 -0.030208214 -0.06129961 0.034300572 -0.063625605 -2313.7322 0 Loop time of 1.11906 on 1 procs for 645 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.62477901 -2313.73217371 -2313.73217371 Force two-norm initial, final = 20.869 0.000218144 Force max component initial, final = 19.8721 6.87891e-05 Final line search alpha, max atom move = 1 6.87891e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72037 | 0.72037 | 0.72037 | 0.0 | 64.37 Neigh | 0.26968 | 0.26968 | 0.26968 | 0.0 | 24.10 Comm | 0.047401 | 0.047401 | 0.047401 | 0.0 | 4.24 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.05 Other | | 0.08093 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59664 ave 59664 max 59664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59664 Ave neighs/atom = 514.345 Neighbor list builds = 297 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357208 -2312.6109 -2312.6109 5328.0838 -1780.4987 1558.7325 16206.018 -2312.6109 0 1357300 -2312.6948 -2312.6948 190.4611 188.32264 304.13938 78.92127 -2312.6948 0 1357400 -2312.6954 -2312.6954 -20.163356 -7.3394076 -4.3080739 -48.842587 -2312.6954 0 1357500 -2312.6954 -2312.6954 15.661719 -3.4854601 12.310823 38.159795 -2312.6954 0 1357600 -2312.6954 -2312.6954 1.623125 1.4999016 1.6254578 1.7440155 -2312.6954 0 1357700 -2312.6954 -2312.6954 0.030495531 0.27717425 0.3192444 -0.50493205 -2312.6954 0 1357800 -2312.6954 -2312.6954 0.23762373 0.71698367 -0.48473523 0.48062275 -2312.6954 0 1357801 -2312.6954 -2312.6954 -0.59293029 -0.8437064 -0.71992024 -0.21516424 -2312.6954 0 Loop time of 0.992908 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.61089837 -2312.69541717 -2312.69541717 Force two-norm initial, final = 18.4152 0.0013805 Force max component initial, final = 17.529 0.000912981 Final line search alpha, max atom move = 1 0.000912981 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66297 | 0.66297 | 0.66297 | 0.0 | 66.77 Neigh | 0.21369 | 0.21369 | 0.21369 | 0.0 | 21.52 Comm | 0.04134 | 0.04134 | 0.04134 | 0.0 | 4.16 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.05 Other | | 0.07426 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59670 ave 59670 max 59670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59670 Ave neighs/atom = 514.397 Neighbor list builds = 235 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357801 -2311.7674 -2311.7674 4475.6318 -1511.7895 1269.6636 13669.021 -2311.7674 0 1357900 -2311.8272 -2311.8272 122.52699 -26.604214 284.93456 109.25063 -2311.8272 0 1358000 -2311.8276 -2311.8276 -16.784844 41.620026 47.012464 -138.98702 -2311.8276 0 1358100 -2311.8276 -2311.8276 -10.940303 -35.461028 4.9635928 -2.3234744 -2311.8276 0 1358200 -2311.8276 -2311.8276 -10.174646 -14.28442 -14.497201 -1.7423177 -2311.8276 0 1358300 -2311.8276 -2311.8276 0.68629448 0.24842013 1.4174592 0.39300415 -2311.8276 0 1358400 -2311.8276 -2311.8276 -0.013230339 0.10672669 -0.029346724 -0.11707099 -2311.8276 0 1358500 -2311.8276 -2311.8276 -0.0013718613 -0.00032328753 -0.00032023174 -0.0034720645 -2311.8276 0 1358579 -2311.8276 -2311.8276 2.1544651e-07 1.2134491e-07 3.2197828e-07 2.0301633e-07 -2311.8276 0 Loop time of 1.22141 on 1 procs for 778 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.76735962 -2311.8276432 -2311.8276432 Force two-norm initial, final = 15.5221 4.83604e-10 Force max component initial, final = 14.7903 3.4849e-10 Final line search alpha, max atom move = 1 3.4849e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86877 | 0.86877 | 0.86877 | 0.0 | 71.13 Neigh | 0.20638 | 0.20638 | 0.20638 | 0.0 | 16.90 Comm | 0.04858 | 0.04858 | 0.04858 | 0.0 | 3.98 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.05 Other | | 0.09688 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59652 ave 59652 max 59652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59652 Ave neighs/atom = 514.241 Neighbor list builds = 228 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358579 -2311.1021 -2311.1021 3537.0893 -1220.7298 998.39549 10833.602 -2311.1021 0 1358600 -2311.1361 -2311.1361 -632.35807 -1048.4104 -2072.0831 1223.4192 -2311.1361 0 1358700 -2311.1402 -2311.1402 -56.713353 -20.739142 -6.0467303 -143.35419 -2311.1402 0 1358800 -2311.1404 -2311.1404 4.1502063 1.7591525 14.544749 -3.8532828 -2311.1404 0 1358900 -2311.1404 -2311.1404 0.85416871 -3.8493468 -6.3811492 12.793002 -2311.1404 0 1359000 -2311.1404 -2311.1404 0.24302219 -1.6450605 2.1771578 0.19696925 -2311.1404 0 1359100 -2311.1404 -2311.1404 0.6986567 0.12974991 0.6500472 1.316173 -2311.1404 0 1359145 -2311.1404 -2311.1404 -0.028498892 -0.39542244 0.2789096 0.031016166 -2311.1404 0 Loop time of 0.959808 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.10212522 -2311.14042547 -2311.14042547 Force two-norm initial, final = 12.3017 0.000653555 Force max component initial, final = 11.726 0.000428121 Final line search alpha, max atom move = 1 0.000428121 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6306 | 0.6306 | 0.6306 | 0.0 | 65.70 Neigh | 0.21772 | 0.21772 | 0.21772 | 0.0 | 22.68 Comm | 0.040241 | 0.040241 | 0.040241 | 0.0 | 4.19 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.05 Other | | 0.07067 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 240 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359145 -2310.6159 -2310.6159 2564.7415 -1003.3632 713.93767 7983.6499 -2310.6159 0 1359200 -2310.6359 -2310.6359 -76.150429 -69.21151 11.95137 -171.19115 -2310.6359 0 1359300 -2310.6367 -2310.6367 -0.25441474 1.3925936 0.80003995 -2.9558778 -2310.6367 0 1359400 -2310.6367 -2310.6367 19.489426 24.164454 29.152457 5.1513679 -2310.6367 0 1359500 -2310.6367 -2310.6367 -1.5721136 -2.822794 0.31337911 -2.206926 -2310.6367 0 1359600 -2310.6367 -2310.6367 0.060396143 -0.52708107 1.1479359 -0.43966643 -2310.6367 0 1359700 -2310.6367 -2310.6367 -0.096179141 -0.36024882 0.046330679 0.025380716 -2310.6367 0 1359800 -2310.6367 -2310.6367 -0.028022332 -0.23235714 0.024697287 0.12359285 -2310.6367 0 1359900 -2310.6367 -2310.6367 -0.0015002887 0.00069047732 -0.0030727601 -0.0021185835 -2310.6367 0 1360000 -2310.6367 -2310.6367 -0.0001373158 -0.001178748 -0.00061548574 0.0013822863 -2310.6367 0 1360100 -2310.6367 -2310.6367 2.1871317e-07 4.0348658e-07 2.4573834e-07 6.9145998e-09 -2310.6367 0 1360197 -2310.6367 -2310.6367 -1.1425102e-08 -7.5818054e-08 -1.3438549e-08 5.4981296e-08 -2310.6367 0 Loop time of 1.608 on 1 procs for 1052 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.61591326 -2310.63667581 -2310.63667581 Force two-norm initial, final = 9.06973 1.12826e-10 Force max component initial, final = 8.64355 8.21027e-11 Final line search alpha, max atom move = 1 8.21027e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1718 | 1.1718 | 1.1718 | 0.0 | 72.87 Neigh | 0.24304 | 0.24304 | 0.24304 | 0.0 | 15.11 Comm | 0.061858 | 0.061858 | 0.061858 | 0.0 | 3.85 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.06 Other | | 0.1302 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59592 ave 59592 max 59592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59592 Ave neighs/atom = 513.724 Neighbor list builds = 242 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360197 -2310.3084 -2310.3084 1653.135 -607.06418 482.44382 5084.0254 -2310.3084 0 1360200 -2310.3094 -2310.3094 1804.5472 813.82414 389.60974 4210.2078 -2310.3094 0 1360300 -2310.3168 -2310.3168 -113.51527 -101.99301 -155.89907 -82.653735 -2310.3168 0 1360400 -2310.3169 -2310.3169 -11.570769 -23.245903 -4.8652785 -6.6011267 -2310.3169 0 1360500 -2310.3169 -2310.3169 1.4187833 1.4691759 3.0963683 -0.30919429 -2310.3169 0 1360600 -2310.3169 -2310.3169 0.072261 -2.1899093 1.9747704 0.43192193 -2310.3169 0 1360700 -2310.3169 -2310.3169 0.4008887 0.55835076 0.21983454 0.42448079 -2310.3169 0 1360800 -2310.3169 -2310.3169 0.27687584 0.40856202 0.17521261 0.2468529 -2310.3169 0 1360900 -2310.3169 -2310.3169 0.2667464 0.9900155 -0.058136351 -0.13163996 -2310.3169 0 1361000 -2310.3169 -2310.3169 0.025068753 0.0074519584 0.035641945 0.032112354 -2310.3169 0 1361100 -2310.3169 -2310.3169 0.00025881324 0.00017453154 0.00039485163 0.00020705654 -2310.3169 0 1361200 -2310.3169 -2310.3169 1.268674e-06 2.0638523e-05 1.3096717e-05 -2.9929218e-05 -2310.3169 0 1361249 -2310.3169 -2310.3169 4.2542592e-09 -4.7544755e-07 -3.7221154e-08 5.2543148e-07 -2310.3169 0 Loop time of 1.51814 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.30838504 -2310.31688331 -2310.31688331 Force two-norm initial, final = 5.77129 1.54129e-09 Force max component initial, final = 5.50531 5.6897e-10 Final line search alpha, max atom move = 1 5.6897e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1693 | 1.1693 | 1.1693 | 0.0 | 77.02 Neigh | 0.15822 | 0.15822 | 0.15822 | 0.0 | 10.42 Comm | 0.058171 | 0.058171 | 0.058171 | 0.0 | 3.83 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.06 Other | | 0.1314 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 174 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361249 -2310.1769 -2310.1769 764.15132 -143.74256 235.80095 2200.3956 -2310.1769 0 1361300 -2310.1785 -2310.1785 51.064586 282.83209 -152.99262 23.354284 -2310.1785 0 1361400 -2310.1786 -2310.1786 2.8814234 -5.172842 11.879096 1.9380161 -2310.1786 0 1361500 -2310.1786 -2310.1786 -2.0874551 -4.0165826 1.4820641 -3.7278468 -2310.1786 0 1361600 -2310.1786 -2310.1786 0.41040025 0.32222454 0.32787752 0.58109868 -2310.1786 0 1361700 -2310.1786 -2310.1786 9.712359e-05 0.0031153812 -0.0075295954 0.004705585 -2310.1786 0 1361800 -2310.1786 -2310.1786 0.00020529333 0.00035905958 0.00026730394 -1.0483532e-05 -2310.1786 0 1361900 -2310.1786 -2310.1786 -4.847084e-07 -8.4849599e-07 -6.8682948e-07 8.1200291e-08 -2310.1786 0 1361911 -2310.1786 -2310.1786 4.4141337e-07 4.7474638e-07 9.7570658e-07 -1.2621286e-07 -2310.1786 0 Loop time of 0.963418 on 1 procs for 662 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.17693506 -2310.17855358 -2310.17855358 Force two-norm initial, final = 2.48884 1.20017e-09 Force max component initial, final = 2.38303 1.05675e-09 Final line search alpha, max atom move = 1 1.05675e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72805 | 0.72805 | 0.72805 | 0.0 | 75.57 Neigh | 0.1132 | 0.1132 | 0.1132 | 0.0 | 11.75 Comm | 0.037805 | 0.037805 | 0.037805 | 0.0 | 3.92 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.06 Other | | 0.08366 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361911 -2310.2213 -2310.2213 -258.27717 13.111998 -74.085891 -713.85761 -2310.2213 0 1362000 -2310.2214 -2310.2214 -12.179191 7.8292218 1.0024871 -45.369283 -2310.2214 0 1362100 -2310.2214 -2310.2214 -2.5201525 -3.4852528 -1.4773814 -2.5978234 -2310.2214 0 1362197 -2310.2214 -2310.2214 -0.13639175 -0.68207472 -0.49891839 0.77181787 -2310.2214 0 Loop time of 0.463647 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 = -2310.22127644 -2310.22142856 -2310.22142856 Force two-norm initial, final = 0.800971 0.00146789 Force max component initial, final = 0.773154 0.000835927 Final line search alpha, max atom move = 1 0.000835927 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31401 | 0.31401 | 0.31401 | 0.0 | 67.73 Neigh | 0.093831 | 0.093831 | 0.093831 | 0.0 | 20.24 Comm | 0.019443 | 0.019443 | 0.019443 | 0.0 | 4.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.06 Other | | 0.03605 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362197 -2310.4414 -2310.4414 -1048.8714 477.03167 -294.02662 -3329.6194 -2310.4414 0 1362200 -2310.442 -2310.442 210.79461 -2318.6916 -147.81723 3098.8927 -2310.442 0 1362300 -2310.4453 -2310.4453 -20.07894 99.858511 -131.64145 -28.453875 -2310.4453 0 1362400 -2310.4454 -2310.4454 7.2786549 6.8326907 8.3948372 6.6084369 -2310.4454 0 1362500 -2310.4454 -2310.4454 -1.522749 0.93464135 -0.60511324 -4.897775 -2310.4454 0 1362600 -2310.4454 -2310.4454 -0.86159976 -1.6515533 0.4452136 -1.3784596 -2310.4454 0 1362700 -2310.4454 -2310.4454 -0.013132889 0.087705675 -0.15605931 0.028954971 -2310.4454 0 1362800 -2310.4454 -2310.4454 0.0045142184 0.025326847 -0.0050701287 -0.0067140627 -2310.4454 0 1362900 -2310.4454 -2310.4454 0.013830689 0.0081334724 0.022056374 0.01130222 -2310.4454 0 1362986 -2310.4454 -2310.4454 7.3171343e-06 -3.0148897e-06 1.0661065e-05 1.4305228e-05 -2310.4454 0 Loop time of 1.13754 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.4414374 -2310.44535676 -2310.44535676 Force two-norm initial, final = 3.79214 1.96512e-08 Force max component initial, final = 3.60612 1.54932e-08 Final line search alpha, max atom move = 1 1.54932e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86376 | 0.86376 | 0.86376 | 0.0 | 75.93 Neigh | 0.13101 | 0.13101 | 0.13101 | 0.0 | 11.52 Comm | 0.04409 | 0.04409 | 0.04409 | 0.0 | 3.88 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.06 Other | | 0.09785 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362986 -2310.8386 -2310.8386 -1971.5404 728.21168 -586.50935 -6056.3236 -2310.8386 0 1363000 -2310.8496 -2310.8496 692.60356 -686.65679 364.0868 2400.3807 -2310.8496 0 1363100 -2310.8515 -2310.8515 363.72134 576.43169 278.59261 236.13973 -2310.8515 0 1363200 -2310.8516 -2310.8516 -1.0119293 -0.84918086 -1.3555668 -0.83104025 -2310.8516 0 1363300 -2310.8516 -2310.8516 -1.8576282 -4.2087983 -2.8733444 1.509258 -2310.8516 0 1363400 -2310.8516 -2310.8516 1.8076556 -3.7532475 5.8253135 3.3509009 -2310.8516 0 1363500 -2310.8516 -2310.8516 -0.45710729 -0.00095026272 -0.29047641 -1.0798952 -2310.8516 0 1363595 -2310.8516 -2310.8516 -0.19224193 0.055445385 -0.4103152 -0.22185597 -2310.8516 0 Loop time of 0.945991 on 1 procs for 609 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.83864134 -2310.85159619 -2310.85159619 Force two-norm initial, final = 6.87654 0.000606492 Force max component initial, final = 6.55871 0.000444289 Final line search alpha, max atom move = 1 0.000444289 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66787 | 0.66787 | 0.66787 | 0.0 | 70.60 Neigh | 0.16343 | 0.16343 | 0.16343 | 0.0 | 17.28 Comm | 0.03848 | 0.03848 | 0.03848 | 0.0 | 4.07 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.05 Other | | 0.07558 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 182 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 : 1363595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363595 -2311.414 -2311.414 -2797.5277 976.81686 -771.92094 -8597.4792 -2311.414 0 1363600 -2311.4315 -2311.4315 -3421.4243 -1805.1124 -3163.2509 -5295.9094 -2311.4315 0 1363700 -2311.4403 -2311.4403 60.526224 114.36732 -15.900975 83.11233 -2311.4403 0 1363800 -2311.4408 -2311.4408 18.210603 47.808091 20.707992 -13.884274 -2311.4408 0 1363900 -2311.4408 -2311.4408 -9.7379587 -14.516279 -6.1113005 -8.5862965 -2311.4408 0 1364000 -2311.4408 -2311.4408 -4.0394406 -5.4283352 -19.415518 12.725532 -2311.4408 0 1364100 -2311.4408 -2311.4408 -0.013728469 -0.92329684 0.42217494 0.45993649 -2311.4408 0 1364200 -2311.4408 -2311.4408 -0.0052681636 0.0081769379 0.0059713808 -0.02995281 -2311.4408 0 1364300 -2311.4408 -2311.4408 -9.682667e-05 -0.0012145709 0.0004628568 0.00046123405 -2311.4408 0 1364400 -2311.4408 -2311.4408 0.0014770355 -0.0034199034 0.00048775538 0.0073632546 -2311.4408 0 1364500 -2311.4408 -2311.4408 6.8526678e-06 1.1244897e-06 -1.7609112e-05 3.7042626e-05 -2311.4408 0 1364600 -2311.4408 -2311.4408 2.9806623e-07 5.2255513e-07 -4.9716506e-08 4.2136007e-07 -2311.4408 0 1364610 -2311.4408 -2311.4408 5.802551e-07 -3.6837236e-07 3.6620359e-07 1.7429341e-06 -2311.4408 0 Loop time of 1.48193 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.41402931 -2311.44084426 -2311.44084426 Force two-norm initial, final = 9.75207 1.98379e-09 Force max component initial, final = 9.30919 1.88723e-09 Final line search alpha, max atom move = 1 1.88723e-09 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1141 | 1.1141 | 1.1141 | 0.0 | 75.18 Neigh | 0.18356 | 0.18356 | 0.18356 | 0.0 | 12.39 Comm | 0.05739 | 0.05739 | 0.05739 | 0.0 | 3.87 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.06 Other | | 0.1258 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 200 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364610 -2312.1686 -2312.1686 -3587.4486 1154.0864 -998.57517 -10917.857 -2312.1686 0 1364700 -2312.2122 -2312.2122 -108.7971 -72.422293 -31.909873 -222.05913 -2312.2122 0 1364800 -2312.2131 -2312.2131 -183.98789 -96.875123 -247.65329 -207.43526 -2312.2131 0 1364900 -2312.2131 -2312.2131 3.8060302 13.18052 -5.7168251 3.9543951 -2312.2131 0 1365000 -2312.2131 -2312.2131 -1.4414784 -7.4288766 5.7986115 -2.6941702 -2312.2131 0 1365100 -2312.2131 -2312.2131 -1.3908774 -1.5541489 3.2019628 -5.820446 -2312.2131 0 1365200 -2312.2131 -2312.2131 0.67151193 0.56030935 -0.15305777 1.6072842 -2312.2131 0 1365300 -2312.2131 -2312.2131 0.00041794413 0.012982655 0.0033901145 -0.015118938 -2312.2131 0 1365400 -2312.2131 -2312.2131 0.0055655864 0.0059720062 0.0054989377 0.0052258153 -2312.2131 0 1365500 -2312.2131 -2312.2131 -2.0848088e-05 -0.00024981269 -1.4068342e-05 0.00020133677 -2312.2131 0 1365551 -2312.2131 -2312.2131 3.5752334e-06 -1.8878152e-06 1.6710388e-05 -4.0968727e-06 -2312.2131 0 Loop time of 1.47508 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 = -2312.16859943 -2312.2131041 -2312.2131041 Force two-norm initial, final = 12.3847 3.2965e-08 Force max component initial, final = 11.819 1.80849e-08 Final line search alpha, max atom move = 1 1.80849e-08 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0542 | 1.0542 | 1.0542 | 0.0 | 71.47 Neigh | 0.24398 | 0.24398 | 0.24398 | 0.0 | 16.54 Comm | 0.058795 | 0.058795 | 0.058795 | 0.0 | 3.99 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.06 Other | | 0.1171 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 272 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365551 -2313.0973 -2313.0973 -4262.5688 1427.2735 -1190.7865 -13024.193 -2313.0973 0 1365600 -2313.1576 -2313.1576 -254.30711 80.944585 -970.74057 126.87466 -2313.1576 0 1365700 -2313.1622 -2313.1622 100.0087 -49.179988 22.759967 326.44611 -2313.1622 0 1365800 -2313.1624 -2313.1624 36.090011 -29.253314 67.693435 69.829911 -2313.1624 0 1365900 -2313.1625 -2313.1625 5.0712143 14.242222 -11.558128 12.529549 -2313.1625 0 1366000 -2313.1625 -2313.1625 -0.090276371 12.68983 1.3958052 -14.356464 -2313.1625 0 1366100 -2313.1625 -2313.1625 0.13187457 -0.089758055 0.27415494 0.21122681 -2313.1625 0 1366200 -2313.1625 -2313.1625 -0.16557572 -0.18470114 -0.12118232 -0.19084371 -2313.1625 0 1366300 -2313.1625 -2313.1625 0.00076060543 0.0017620576 -1.7331892e-05 0.00053709055 -2313.1625 0 1366400 -2313.1625 -2313.1625 -2.3384723e-06 -2.5688667e-06 -2.323768e-06 -2.1227823e-06 -2313.1625 0 1366500 -2313.1625 -2313.1625 -6.9532932e-08 -1.7220451e-07 6.7839287e-09 -4.3178212e-08 -2313.1625 0 1366516 -2313.1625 -2313.1625 -9.1150856e-08 -3.0880732e-08 -1.5138647e-07 -9.1185365e-08 -2313.1625 0 Loop time of 1.47457 on 1 procs for 965 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.09728831 -2313.16247568 -2313.16247568 Force two-norm initial, final = 14.7872 2.96121e-10 Force max component initial, final = 14.0951 1.63785e-10 Final line search alpha, max atom move = 1 1.63785e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0584 | 1.0584 | 1.0584 | 0.0 | 71.78 Neigh | 0.23562 | 0.23562 | 0.23562 | 0.0 | 15.98 Comm | 0.059344 | 0.059344 | 0.059344 | 0.0 | 4.02 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.06 Other | | 0.1201 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 262 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366516 -2314.1836 -2314.1836 -4843.32 1582.0755 -1354.4701 -14757.565 -2314.1836 0 1366600 -2314.2677 -2314.2677 -24.09108 -264.1061 -16.146375 207.97923 -2314.2677 0 1366700 -2314.2693 -2314.2693 39.422462 36.825198 51.541973 29.900213 -2314.2693 0 1366800 -2314.2693 -2314.2693 -8.1620331 -2.705153 -2.6549901 -19.125956 -2314.2693 0 1366900 -2314.2693 -2314.2693 -0.33728765 -1.3108846 0.79567719 -0.49665553 -2314.2693 0 1367000 -2314.2693 -2314.2693 0.17692812 -0.062609583 0.83605435 -0.2426604 -2314.2693 0 1367100 -2314.2693 -2314.2693 0.75636802 0.43406647 0.64337095 1.1916667 -2314.2693 0 1367200 -2314.2693 -2314.2693 0.010119855 0.069926947 0.030953314 -0.070520695 -2314.2693 0 1367214 -2314.2693 -2314.2693 -0.025436654 0.023862512 -0.087449367 -0.012723106 -2314.2693 0 Loop time of 1.10831 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 = -2314.18359465 -2314.26930293 -2314.26930293 Force two-norm initial, final = 16.7605 0.000114358 Force max component initial, final = 15.9655 9.45759e-05 Final line search alpha, max atom move = 1 9.45759e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76472 | 0.76472 | 0.76472 | 0.0 | 69.00 Neigh | 0.20922 | 0.20922 | 0.20922 | 0.0 | 18.88 Comm | 0.046005 | 0.046005 | 0.046005 | 0.0 | 4.15 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.06 Other | | 0.0876 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 232 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367214 -2315.391 -2315.391 -5351.4511 1613.5182 -1521.3779 -16146.494 -2315.391 0 1367300 -2315.4925 -2315.4925 51.485423 18.137135 -125.18133 261.50047 -2315.4925 0 1367400 -2315.4935 -2315.4935 -17.142952 11.91186 41.476083 -104.8168 -2315.4935 0 1367500 -2315.4936 -2315.4936 -6.5384797 -1.2788682 43.63449 -61.971061 -2315.4936 0 1367600 -2315.4936 -2315.4936 1.9204456 7.1283741 -0.29848493 -1.0685523 -2315.4936 0 1367700 -2315.4936 -2315.4936 -3.8067002 -11.078602 0.27716409 -0.61866285 -2315.4936 0 1367800 -2315.4936 -2315.4936 -0.33274608 -0.32082119 0.051115217 -0.72853225 -2315.4936 0 1367900 -2315.4936 -2315.4936 0.0038551542 0.040031978 0.045397452 -0.073863967 -2315.4936 0 1368000 -2315.4936 -2315.4936 -0.0053265795 0.0011011108 0.002479743 -0.019560592 -2315.4936 0 1368089 -2315.4936 -2315.4936 5.5184781e-06 -9.0930034e-06 3.9266807e-05 -1.3618369e-05 -2315.4936 0 Loop time of 1.39286 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.39097433 -2315.49357584 -2315.49357584 Force two-norm initial, final = 18.318 1.31001e-07 Force max component initial, final = 17.4615 4.24497e-08 Final line search alpha, max atom move = 1 4.24497e-08 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95793 | 0.95793 | 0.95793 | 0.0 | 68.77 Neigh | 0.26549 | 0.26549 | 0.26549 | 0.0 | 19.06 Comm | 0.058408 | 0.058408 | 0.058408 | 0.0 | 4.19 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.05 Other | | 0.1101 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 294 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368089 -2316.6492 -2316.6492 -5464.1828 1550.6716 -1705.8407 -16237.379 -2316.6492 0 1368100 -2316.7359 -2316.7359 313.06974 1891.1206 284.40724 -1236.3186 -2316.7359 0 1368200 -2316.7545 -2316.7545 217.52455 300.45321 8.444413 343.67601 -2316.7545 0 1368300 -2316.7557 -2316.7557 -74.499474 -42.087914 -103.45678 -77.953726 -2316.7557 0 1368400 -2316.7557 -2316.7557 -3.4024894 0.57091475 -0.25557647 -10.522807 -2316.7557 0 1368500 -2316.7557 -2316.7557 -14.98916 -25.444724 12.780854 -32.303611 -2316.7557 0 1368600 -2316.7557 -2316.7557 0.78362803 0.022217474 1.4998066 0.82885998 -2316.7557 0 1368700 -2316.7557 -2316.7557 0.29813854 0.43966153 -0.12356529 0.57831937 -2316.7557 0 1368800 -2316.7557 -2316.7557 -0.912629 -1.2245093 -0.52928384 -0.98409382 -2316.7557 0 1368900 -2316.7557 -2316.7557 0.0078419426 -0.039292757 0.01031028 0.052508305 -2316.7557 0 1369000 -2316.7557 -2316.7557 0.00045196422 0.0020544669 -0.0051602431 0.0044616689 -2316.7557 0 1369100 -2316.7557 -2316.7557 5.8429973e-05 9.9078171e-05 5.3144761e-05 2.3066987e-05 -2316.7557 0 1369200 -2316.7557 -2316.7557 -4.7757499e-08 -9.1813308e-08 7.4812118e-08 -1.2627131e-07 -2316.7557 0 1369208 -2316.7557 -2316.7557 -6.2724381e-08 -7.8258363e-08 3.1424358e-07 -4.2415836e-07 -2316.7557 0 Loop time of 1.66827 on 1 procs for 1119 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.64920889 -2316.75573585 -2316.75573585 Force two-norm initial, final = 18.4473 6.23823e-10 Force max component initial, final = 17.5525 4.5854e-10 Final line search alpha, max atom move = 1 4.5854e-10 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2155 | 1.2155 | 1.2155 | 0.0 | 72.86 Neigh | 0.24331 | 0.24331 | 0.24331 | 0.0 | 14.58 Comm | 0.067789 | 0.067789 | 0.067789 | 0.0 | 4.06 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.06 Other | | 0.1404 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 272 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369208 -2317.8327 -2317.8327 -5001.4745 1454.3466 -1673.3379 -14785.432 -2317.8327 0 1369300 -2317.9209 -2317.9209 -531.0708 112.51733 -463.50181 -1242.2279 -2317.9209 0 1369400 -2317.9224 -2317.9224 -97.30138 -93.667912 -255.34361 57.107387 -2317.9224 0 1369500 -2317.9224 -2317.9224 -18.382182 -13.841122 -7.0258148 -34.27961 -2317.9224 0 1369600 -2317.9224 -2317.9224 -5.1916521 -5.7081931 -2.4166639 -7.4500995 -2317.9224 0 1369700 -2317.9224 -2317.9224 0.29931058 1.4025286 -3.3510885 2.8464917 -2317.9224 0 1369800 -2317.9224 -2317.9224 0.014812753 0.094190135 -0.21244528 0.1626934 -2317.9224 0 1369900 -2317.9224 -2317.9224 -0.00020548987 -0.00084885678 0.001194721 -0.00096233382 -2317.9224 0 1369988 -2317.9224 -2317.9224 1.3141123e-05 -1.6955512e-05 -0.00013865519 0.00019503407 -2317.9224 0 Loop time of 1.19681 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 = -2317.83268136 -2317.92242603 -2317.92242603 Force two-norm initial, final = 16.8294 2.62451e-07 Force max component initial, final = 15.9764 2.10759e-07 Final line search alpha, max atom move = 1 2.10759e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84664 | 0.84664 | 0.84664 | 0.0 | 70.74 Neigh | 0.20387 | 0.20387 | 0.20387 | 0.0 | 17.03 Comm | 0.048816 | 0.048816 | 0.048816 | 0.0 | 4.08 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.05 Other | | 0.09671 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 228 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369988 -2318.7565 -2318.7565 -3798.303 1212.0278 -1413.1539 -11193.783 -2318.7565 0 1370000 -2318.7986 -2318.7986 -465.1751 -524.43044 -648.64678 -222.44809 -2318.7986 0 1370100 -2318.8079 -2318.8079 10.058139 492.09955 56.543514 -518.46864 -2318.8079 0 1370200 -2318.8081 -2318.8081 -5.0372335 21.847512 -14.190284 -22.768928 -2318.8081 0 1370300 -2318.8081 -2318.8081 12.696689 6.9153377 4.1849202 26.98981 -2318.8081 0 1370400 -2318.8081 -2318.8081 -1.1212101 -0.56718245 -1.5140772 -1.2823707 -2318.8081 0 1370491 -2318.8081 -2318.8081 0.010622496 -0.088205907 0.26197592 -0.14190252 -2318.8081 0 Loop time of 0.866115 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 = -2318.75646946 -2318.8080774 -2318.8080774 Force two-norm initial, final = 12.7832 0.000345677 Force max component initial, final = 12.091 0.00028292 Final line search alpha, max atom move = 1 0.00028292 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54712 | 0.54712 | 0.54712 | 0.0 | 63.17 Neigh | 0.21819 | 0.21819 | 0.21819 | 0.0 | 25.19 Comm | 0.037428 | 0.037428 | 0.037428 | 0.0 | 4.32 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.05 Other | | 0.06284 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 242 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370491 -2319.2028 -2319.2028 -1787.5206 820.3841 -894.95781 -5287.9882 -2319.2028 0 1370500 -2319.2111 -2319.2111 -2422.8073 -355.47554 -2952.9354 -3960.011 -2319.2111 0 1370600 -2319.214 -2319.214 2.9287355 -23.143761 166.85975 -134.92978 -2319.214 0 1370700 -2319.214 -2319.214 3.5909906 -9.7361574 12.509188 7.9999414 -2319.214 0 1370800 -2319.214 -2319.214 -1.3662605 -1.2670923 -1.7761706 -1.0555186 -2319.214 0 1370900 -2319.214 -2319.214 -1.2373301 0.27813539 -2.3807254 -1.6094003 -2319.214 0 1371000 -2319.214 -2319.214 -0.15701999 -0.43024474 -0.12059267 0.079777436 -2319.214 0 1371091 -2319.214 -2319.214 0.53068322 0.46599368 0.52437645 0.60167954 -2319.214 0 Loop time of 0.917574 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 = -2319.20281567 -2319.21400894 -2319.21400894 Force two-norm initial, final = 6.10614 0.00119513 Force max component initial, final = 5.71034 0.000649759 Final line search alpha, max atom move = 1 0.000649759 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65381 | 0.65381 | 0.65381 | 0.0 | 71.25 Neigh | 0.15064 | 0.15064 | 0.15064 | 0.0 | 16.42 Comm | 0.037323 | 0.037323 | 0.037323 | 0.0 | 4.07 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.06 Other | | 0.07518 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 169 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371091 -2319.0203 -2319.0203 884.12269 331.09881 -194.62922 2515.8985 -2319.0203 0 1371100 -2319.022 -2319.022 445.05398 -1049.1757 1452.0898 932.24787 -2319.022 0 1371200 -2319.0226 -2319.0226 15.634336 12.432417 -82.081662 116.55225 -2319.0226 0 1371300 -2319.0227 -2319.0227 -4.1688699 -2.0282881 0.18994706 -10.668269 -2319.0227 0 1371400 -2319.0227 -2319.0227 -11.107861 -31.473207 -0.3344695 -1.5159079 -2319.0227 0 1371500 -2319.0227 -2319.0227 -0.33786037 -0.53680689 -0.4920515 0.015277272 -2319.0227 0 1371600 -2319.0227 -2319.0227 -0.18847542 0.031291938 0.59000006 -1.1867183 -2319.0227 0 1371687 -2319.0227 -2319.0227 0.40242344 0.36537554 0.45123454 0.39066022 -2319.0227 0 Loop time of 0.918154 on 1 procs for 596 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.02026684 -2319.0226543 -2319.0226543 Force two-norm initial, final = 2.86704 0.000825955 Force max component initial, final = 2.71652 0.000487248 Final line search alpha, max atom move = 1 0.000487248 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64813 | 0.64813 | 0.64813 | 0.0 | 70.59 Neigh | 0.15724 | 0.15724 | 0.15724 | 0.0 | 17.13 Comm | 0.037446 | 0.037446 | 0.037446 | 0.0 | 4.08 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.06 Other | | 0.07468 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 176 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 : 1371687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371687 -2318.2338 -2318.2338 3616.3933 -171.17521 564.35362 10456.002 -2318.2338 0 1371700 -2318.2653 -2318.2653 298.63035 436.97552 -843.49932 1302.4149 -2318.2653 0 1371800 -2318.2728 -2318.2728 -322.79005 -697.15589 -247.12838 -24.085881 -2318.2728 0 1371900 -2318.273 -2318.273 -31.461018 -35.801878 -63.077734 4.4965571 -2318.273 0 1372000 -2318.273 -2318.273 4.4320458 7.0912091 4.3661085 1.8388198 -2318.273 0 1372100 -2318.273 -2318.273 0.20700051 0.88314423 -0.15088126 -0.11126143 -2318.273 0 1372200 -2318.273 -2318.273 -0.01039136 -0.053035649 -0.02099641 0.042857981 -2318.273 0 1372300 -2318.273 -2318.273 -0.0080411517 -0.039939022 0.030114512 -0.014298945 -2318.273 0 1372400 -2318.273 -2318.273 -0.0067880652 -0.006485816 -0.0061980749 -0.0076803048 -2318.273 0 1372406 -2318.273 -2318.273 -4.147411e-05 -7.2343116e-06 -9.6264657e-05 -2.0923361e-05 -2318.273 0 Loop time of 1.05326 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.2337611 -2318.27297299 -2318.27297299 Force two-norm initial, final = 11.807 1.98336e-06 Force max component initial, final = 11.2904 4.28386e-07 Final line search alpha, max atom move = 1 4.28386e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7779 | 0.7779 | 0.7779 | 0.0 | 73.86 Neigh | 0.14375 | 0.14375 | 0.14375 | 0.0 | 13.65 Comm | 0.041901 | 0.041901 | 0.041901 | 0.0 | 3.98 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.05 Other | | 0.08897 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 161 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372406 -2317.0405 -2317.0405 5621.5375 -888.29979 1134.1127 16618.8 -2317.0405 0 1372500 -2317.1336 -2317.1336 -195.50042 270.1452 -637.66243 -218.98401 -2317.1336 0 1372600 -2317.1342 -2317.1342 -30.554014 13.194901 -29.375051 -75.481893 -2317.1342 0 1372700 -2317.1342 -2317.1342 -18.782649 -48.964628 -14.070774 6.6874558 -2317.1342 0 1372800 -2317.1342 -2317.1342 -0.82318137 1.6793496 -5.5777741 1.4288804 -2317.1342 0 1372900 -2317.1342 -2317.1342 0.00013212336 -0.063830751 -0.061574687 0.12580181 -2317.1342 0 1372920 -2317.1342 -2317.1342 -0.20456934 -0.17236637 -0.29924465 -0.14209701 -2317.1342 0 Loop time of 0.883088 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 = -2317.04049364 -2317.13420771 -2317.13420771 Force two-norm initial, final = 18.7925 0.00041778 Force max component initial, final = 17.9491 0.000323291 Final line search alpha, max atom move = 1 0.000323291 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55912 | 0.55912 | 0.55912 | 0.0 | 63.31 Neigh | 0.21946 | 0.21946 | 0.21946 | 0.0 | 24.85 Comm | 0.038731 | 0.038731 | 0.038731 | 0.0 | 4.39 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.05 Other | | 0.06525 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 241 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372920 -2315.6789 -2315.6789 6729.9166 -1192.5117 1424.2992 19957.962 -2315.6789 0 1373000 -2315.807 -2315.807 158.97259 254.97409 199.39591 22.547784 -2315.807 0 1373100 -2315.8096 -2315.8096 -13.217797 -7.1392537 -32.590772 0.076633878 -2315.8096 0 1373200 -2315.8096 -2315.8096 -11.207871 -21.449405 -4.8145237 -7.3596846 -2315.8096 0 1373300 -2315.8096 -2315.8096 -10.826662 -6.5925633 -14.116197 -11.771226 -2315.8096 0 1373400 -2315.8096 -2315.8096 -0.57243484 1.1250517 1.4024649 -4.2448212 -2315.8096 0 1373500 -2315.8096 -2315.8096 0.18642458 0.2819443 0.34181025 -0.064480806 -2315.8096 0 1373600 -2315.8096 -2315.8096 0.33719238 0.40201558 0.1953028 0.41425875 -2315.8096 0 1373700 -2315.8096 -2315.8096 -0.0005508182 0.017612429 -0.013445708 -0.0058191756 -2315.8096 0 1373800 -2315.8096 -2315.8096 4.4521314e-05 -6.310023e-05 2.9120343e-05 0.00016754383 -2315.8096 0 1373900 -2315.8096 -2315.8096 1.8533302e-08 5.1897325e-08 4.4241598e-08 -4.0539017e-08 -2315.8096 0 1373968 -2315.8096 -2315.8096 9.5951951e-09 -8.9479612e-09 1.9176568e-08 1.8556978e-08 -2315.8096 0 Loop time of 1.57288 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.67889343 -2315.80958887 -2315.80958887 Force two-norm initial, final = 22.5736 3.50436e-11 Force max component initial, final = 21.563 2.07262e-11 Final line search alpha, max atom move = 1 2.07262e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1354 | 1.1354 | 1.1354 | 0.0 | 72.19 Neigh | 0.24039 | 0.24039 | 0.24039 | 0.0 | 15.28 Comm | 0.064248 | 0.064248 | 0.064248 | 0.0 | 4.08 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.06 Other | | 0.1317 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 268 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373968 -2314.3245 -2314.3245 6906.1262 -1542.251 1508.6048 20752.025 -2314.3245 0 1374000 -2314.4528 -2314.4528 -355.76627 -2218.3763 241.21961 909.85787 -2314.4528 0 1374100 -2314.4628 -2314.4628 -10.727221 -130.41374 87.161174 11.070901 -2314.4628 0 1374200 -2314.463 -2314.463 -74.586874 -80.79218 -102.61417 -40.354267 -2314.463 0 1374300 -2314.4631 -2314.4631 -2.360109 12.586952 -12.892979 -6.7742998 -2314.4631 0 1374400 -2314.4631 -2314.4631 -0.94566087 -4.7312106 2.2211884 -0.32696031 -2314.4631 0 1374500 -2314.4631 -2314.4631 0.152109 0.411218 -0.14426367 0.18937269 -2314.4631 0 1374600 -2314.4631 -2314.4631 -0.025350767 -0.2496608 0.14304098 0.03056752 -2314.4631 0 1374700 -2314.4631 -2314.4631 0.037405323 0.65907461 0.0437629 -0.59062154 -2314.4631 0 1374800 -2314.4631 -2314.4631 -0.010092316 -0.021792268 0.028151777 -0.036636457 -2314.4631 0 1374900 -2314.4631 -2314.4631 -0.0013828365 -0.0041838361 -0.0017315687 0.0017668953 -2314.4631 0 1375000 -2314.4631 -2314.4631 -0.00052252721 0.00083058906 -0.0053741955 0.0029760248 -2314.4631 0 1375100 -2314.4631 -2314.4631 -1.4284107e-06 -5.8054197e-07 -2.2161193e-06 -1.4885708e-06 -2314.4631 0 1375200 -2314.4631 -2314.4631 2.7443559e-08 1.029727e-07 4.6397963e-07 -4.8462166e-07 -2314.4631 0 1375225 -2314.4631 -2314.4631 2.0970348e-07 4.6231458e-07 8.3796965e-08 8.2998909e-08 -2314.4631 0 Loop time of 1.80104 on 1 procs for 1257 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.3244918 -2314.46305925 -2314.46305925 Force two-norm initial, final = 23.4862 5.2932e-10 Force max component initial, final = 22.4304 4.9999e-10 Final line search alpha, max atom move = 1 4.9999e-10 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.376 | 1.376 | 1.376 | 0.0 | 76.40 Neigh | 0.19669 | 0.19669 | 0.19669 | 0.0 | 10.92 Comm | 0.069899 | 0.069899 | 0.069899 | 0.0 | 3.88 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.06 Other | | 0.1571 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 219 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375225 -2315.1373 -2315.1373 -3197.9604 -670.93783 634.55077 -9557.4942 -2315.1373 0 1375300 -2315.171 -2315.171 -398.89976 -239.24534 -734.25136 -223.20258 -2315.171 0 1375400 -2315.1722 -2315.1722 -20.886035 -0.70196629 -32.322991 -29.633148 -2315.1722 0 1375500 -2315.1722 -2315.1722 4.5357032 8.6850338 -3.0955549 8.0176306 -2315.1722 0 1375600 -2315.1722 -2315.1722 -0.039678985 -3.1284995 0.51548781 2.4939748 -2315.1722 0 1375700 -2315.1722 -2315.1722 1.412131 0.95321866 0.60212862 2.6810458 -2315.1722 0 1375800 -2315.1722 -2315.1722 -0.24821422 0.039034149 -0.72479356 -0.058883259 -2315.1722 0 1375900 -2315.1722 -2315.1722 -0.21275826 0.23500051 -0.42546043 -0.44781487 -2315.1722 0 1376000 -2315.1722 -2315.1722 0.14723317 0.23782539 0.31377923 -0.10990511 -2315.1722 0 1376100 -2315.1722 -2315.1722 -0.033811535 0.0073755502 -0.062961701 -0.045848454 -2315.1722 0 1376200 -2315.1722 -2315.1722 -0.00058882699 -0.00088571386 8.8440876e-05 -0.00096920798 -2315.1722 0 1376272 -2315.1722 -2315.1722 -0.0009888307 -0.0018220917 2.1635718e-05 -0.0011660361 -2315.1722 0 Loop time of 1.50768 on 1 procs for 1047 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.13730396 -2315.1721961 -2315.1721961 Force two-norm initial, final = 10.8045 2.36783e-06 Force max component initial, final = 10.3351 1.96989e-06 Final line search alpha, max atom move = 1 1.96989e-06 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1474 | 1.1474 | 1.1474 | 0.0 | 76.10 Neigh | 0.16927 | 0.16927 | 0.16927 | 0.0 | 11.23 Comm | 0.058674 | 0.058674 | 0.058674 | 0.0 | 3.89 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.06 Other | | 0.1313 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 188 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376272 -2313.8133 -2313.8133 6271.3627 -2006.9071 1734.0017 19086.994 -2313.8133 0 1376300 -2313.9233 -2313.9233 -1145.84 -1927.1357 -1727.7956 217.41144 -2313.9233 0 1376400 -2313.9316 -2313.9316 -59.844207 -2.7155544 -118.02408 -58.792988 -2313.9316 0 1376500 -2313.9317 -2313.9317 10.933887 3.9989005 -1.3538794 30.15664 -2313.9317 0 1376600 -2313.9317 -2313.9317 4.3250887 5.3239089 4.9996773 2.6516798 -2313.9317 0 1376700 -2313.9317 -2313.9317 1.1820589 1.8404885 0.44122715 1.2644611 -2313.9317 0 1376800 -2313.9317 -2313.9317 -0.10819627 -0.13202936 -0.1860828 -0.0064766506 -2313.9317 0 1376900 -2313.9317 -2313.9317 0.012470468 -0.005895443 0.00037817693 0.04292867 -2313.9317 0 1376905 -2313.9317 -2313.9317 -0.0022706544 0.0085330945 -0.0031174819 -0.012227576 -2313.9317 0 Loop time of 1.02434 on 1 procs for 633 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.81332484 -2313.93169506 -2313.93169506 Force two-norm initial, final = 21.6871 3.17439e-05 Force max component initial, final = 20.635 1.32187e-05 Final line search alpha, max atom move = 1 1.32187e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69474 | 0.69474 | 0.69474 | 0.0 | 67.82 Neigh | 0.20619 | 0.20619 | 0.20619 | 0.0 | 20.13 Comm | 0.042968 | 0.042968 | 0.042968 | 0.0 | 4.19 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.05 Other | | 0.07974 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59639 ave 59639 max 59639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59639 Ave neighs/atom = 514.129 Neighbor list builds = 229 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376905 -2312.7208 -2312.7208 5721.2856 -1811.8657 1542.5064 17433.216 -2312.7208 0 1377000 -2312.818 -2312.818 -75.50935 -130.45274 -109.65658 13.581269 -2312.818 0 1377100 -2312.8183 -2312.8183 -11.734674 -12.798071 -12.466172 -9.9397775 -2312.8183 0 1377200 -2312.8183 -2312.8183 -1.4451626 -3.0203545 0.51778074 -1.832914 -2312.8183 0 1377300 -2312.8183 -2312.8183 -1.9304953 8.56341 -4.2011569 -10.153739 -2312.8183 0 1377400 -2312.8183 -2312.8183 -0.018203046 0.017636931 0.21451681 -0.28676288 -2312.8183 0 1377492 -2312.8183 -2312.8183 -0.007217472 -0.011926325 -0.004163123 -0.0055629678 -2312.8183 0 Loop time of 0.937142 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 = -2312.72076934 -2312.81828552 -2312.81828552 Force two-norm initial, final = 19.7891 1.94848e-05 Force max component initial, final = 18.8551 1.29051e-05 Final line search alpha, max atom move = 1 1.29051e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64349 | 0.64349 | 0.64349 | 0.0 | 68.67 Neigh | 0.1812 | 0.1812 | 0.1812 | 0.0 | 19.34 Comm | 0.0388 | 0.0388 | 0.0388 | 0.0 | 4.14 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.05 Other | | 0.07309 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59639 ave 59639 max 59639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59639 Ave neighs/atom = 514.129 Neighbor list builds = 201 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377492 -2311.7941 -2311.7941 4943.2046 -1543.5856 1310.675 15062.524 -2311.7941 0 1377500 -2311.8428 -2311.8428 -2380.0736 -1752.4903 -5302.2026 -85.527849 -2311.8428 0 1377600 -2311.8666 -2311.8666 -319.98739 -299.11031 -44.741385 -616.11048 -2311.8666 0 1377700 -2311.8668 -2311.8668 -2.8801693 -19.340853 2.2878993 8.4124461 -2311.8668 0 1377800 -2311.8668 -2311.8668 -4.4847186 -16.297919 14.077776 -11.234013 -2311.8668 0 1377900 -2311.8668 -2311.8668 -0.89825099 -2.0232198 1.5049038 -2.176437 -2311.8668 0 1378000 -2311.8668 -2311.8668 0.44647916 1.0624677 0.36376605 -0.086796244 -2311.8668 0 1378100 -2311.8668 -2311.8668 -0.15019306 -0.25014108 -0.14394155 -0.056496557 -2311.8668 0 1378102 -2311.8668 -2311.8668 -0.00087339253 0.0094156603 0.0053078644 -0.017343702 -2311.8668 0 Loop time of 0.984945 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.7940604 -2311.86677118 -2311.86677118 Force two-norm initial, final = 17.0837 4.52486e-05 Force max component initial, final = 16.2974 1.87653e-05 Final line search alpha, max atom move = 1 1.87653e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66961 | 0.66961 | 0.66961 | 0.0 | 67.98 Neigh | 0.19748 | 0.19748 | 0.19748 | 0.0 | 20.05 Comm | 0.041087 | 0.041087 | 0.041087 | 0.0 | 4.17 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.05 Other | | 0.07609 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 Neighbor list builds = 219 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378102 -2311.0447 -2311.0447 3980.7308 -1351.9957 1024.1087 12270.079 -2311.0447 0 1378200 -2311.0931 -2311.0931 219.10631 473.14719 -69.659675 253.83141 -2311.0931 0 1378300 -2311.0934 -2311.0934 8.2712451 9.284088 1.3003978 14.22925 -2311.0934 0 1378400 -2311.0934 -2311.0934 1.8560228 7.699953 2.7893035 -4.9211881 -2311.0934 0 1378500 -2311.0934 -2311.0934 -0.34915042 -0.20048048 0.19677485 -1.0437456 -2311.0934 0 1378600 -2311.0934 -2311.0934 0.71881581 0.025432651 1.2312514 0.89976338 -2311.0934 0 1378700 -2311.0934 -2311.0934 -0.2487979 0.13350183 -0.029223313 -0.85067221 -2311.0934 0 1378800 -2311.0934 -2311.0934 -0.26390594 0.37567038 -0.76659761 -0.4007906 -2311.0934 0 1378827 -2311.0934 -2311.0934 -0.41179444 -0.1117433 -0.73637812 -0.38726191 -2311.0934 0 Loop time of 1.16458 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 = -2311.04470773 -2311.09342768 -2311.09342768 Force two-norm initial, final = 13.9198 0.000986024 Force max component initial, final = 13.2807 0.000797236 Final line search alpha, max atom move = 1 0.000797236 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79573 | 0.79573 | 0.79573 | 0.0 | 68.33 Neigh | 0.22971 | 0.22971 | 0.22971 | 0.0 | 19.72 Comm | 0.048265 | 0.048265 | 0.048265 | 0.0 | 4.14 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.05 Other | | 0.09012 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 254 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378827 -2310.4746 -2310.4746 3058.4426 -1065.5859 789.83319 9451.0806 -2310.4746 0 1378900 -2310.5026 -2310.5026 166.86056 73.274358 266.86391 160.44342 -2310.5026 0 1379000 -2310.5034 -2310.5034 9.3352949 34.922954 9.1475377 -16.064607 -2310.5034 0 1379100 -2310.5034 -2310.5034 -0.55417003 21.431077 -9.2019446 -13.891643 -2310.5034 0 1379200 -2310.5034 -2310.5034 -0.7086088 0.7376367 -0.84132916 -2.0221339 -2310.5034 0 1379300 -2310.5034 -2310.5034 -0.39291432 -0.46293834 -0.62694493 -0.088859708 -2310.5034 0 1379400 -2310.5034 -2310.5034 -0.28093006 -0.31186874 -0.070010779 -0.46091066 -2310.5034 0 1379500 -2310.5034 -2310.5034 -0.33914818 -0.63966935 -0.12170117 -0.256074 -2310.5034 0 1379600 -2310.5034 -2310.5034 -0.0059100397 -0.042277607 0.08043716 -0.055889672 -2310.5034 0 1379700 -2310.5034 -2310.5034 0.018538795 0.064289512 0.0039565037 -0.012629631 -2310.5034 0 1379800 -2310.5034 -2310.5034 -0.0015218489 -0.014484759 0.001306771 0.0086124418 -2310.5034 0 1379900 -2310.5034 -2310.5034 -0.01057898 -0.0061573293 -0.015254094 -0.010325516 -2310.5034 0 1380000 -2310.5034 -2310.5034 -1.5538085e-06 -6.5740493e-06 -8.8399014e-07 2.796614e-06 -2310.5034 0 1380080 -2310.5034 -2310.5034 -4.0006177e-09 6.0593717e-08 -7.5399224e-09 -6.5055648e-08 -2310.5034 0 Loop time of 1.76407 on 1 procs for 1253 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.47457078 -2310.50338925 -2310.50338925 Force two-norm initial, final = 10.7161 2.02033e-10 Force max component initial, final = 10.2325 7.04338e-11 Final line search alpha, max atom move = 1 7.04338e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3729 | 1.3729 | 1.3729 | 0.0 | 77.83 Neigh | 0.16762 | 0.16762 | 0.16762 | 0.0 | 9.50 Comm | 0.0672 | 0.0672 | 0.0672 | 0.0 | 3.81 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.06 Other | | 0.155 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 184 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 : 1380080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380080 -2310.0822 -2310.0822 2073.5642 -821.45944 552.54444 6489.6077 -2310.0822 0 1380100 -2310.0943 -2310.0943 -311.34964 56.170684 -645.6819 -344.5377 -2310.0943 0 1380200 -2310.0959 -2310.0959 31.400374 -12.21248 -54.586397 161 -2310.0959 0 1380300 -2310.096 -2310.096 5.8008246 0.13119453 13.856931 3.4143486 -2310.096 0 1380400 -2310.096 -2310.096 2.6754192 3.5318454 1.2632796 3.2311325 -2310.096 0 1380500 -2310.096 -2310.096 0.098755789 -0.027158546 0.17026028 0.15316563 -2310.096 0 1380600 -2310.096 -2310.096 0.012291553 0.028931406 0.0090879377 -0.0011446865 -2310.096 0 1380700 -2310.096 -2310.096 0.00015139409 0.0002746585 0.00018696904 -7.4452807e-06 -2310.096 0 1380800 -2310.096 -2310.096 8.7752986e-07 -7.168883e-06 -4.7128235e-06 1.4514296e-05 -2310.096 0 1380858 -2310.096 -2310.096 1.0011873e-06 3.0280536e-06 1.1073958e-06 -1.1318877e-06 -2310.096 0 Loop time of 1.20669 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 = -2310.08216447 -2310.09596734 -2310.09596734 Force two-norm initial, final = 7.36921 3.73741e-09 Force max component initial, final = 7.02774 3.27973e-09 Final line search alpha, max atom move = 1 3.27973e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85031 | 0.85031 | 0.85031 | 0.0 | 70.47 Neigh | 0.20856 | 0.20856 | 0.20856 | 0.0 | 17.28 Comm | 0.04966 | 0.04966 | 0.04966 | 0.0 | 4.12 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.05 Other | | 0.09739 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 Neighbor list builds = 230 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380858 -2309.8657 -2309.8657 1176.6219 -342.11591 294.1616 3577.8202 -2309.8657 0 1380900 -2309.8697 -2309.8697 -73.074085 -474.96658 269.91452 -14.170198 -2309.8697 0 1381000 -2309.87 -2309.87 6.1821922 8.0475944 16.174649 -5.6756665 -2309.87 0 1381100 -2309.87 -2309.87 1.429518 1.784249 -1.3622582 3.8665631 -2309.87 0 1381200 -2309.87 -2309.87 -0.1532096 -0.16407148 -3.622246 3.3266887 -2309.87 0 1381300 -2309.87 -2309.87 -0.26140264 -0.2453832 -0.29546317 -0.24336156 -2309.87 0 1381400 -2309.87 -2309.87 -0.010754463 -0.0066486291 -0.016905188 -0.0087095711 -2309.87 0 1381500 -2309.87 -2309.87 3.4857133e-06 -3.94823e-05 9.8630679e-05 -4.8691238e-05 -2309.87 0 1381600 -2309.87 -2309.87 1.785676e-07 6.3765882e-07 -6.5795762e-07 5.5600161e-07 -2309.87 0 1381604 -2309.87 -2309.87 1.1847642e-06 4.7268269e-07 2.4742691e-06 6.0734088e-07 -2309.87 0 Loop time of 1.08657 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.86574045 -2309.87002728 -2309.87002728 Force two-norm initial, final = 4.04967 2.86496e-09 Force max component initial, final = 3.87511 2.68009e-09 Final line search alpha, max atom move = 1 2.68009e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81855 | 0.81855 | 0.81855 | 0.0 | 75.33 Neigh | 0.1305 | 0.1305 | 0.1305 | 0.0 | 12.01 Comm | 0.042791 | 0.042791 | 0.042791 | 0.0 | 3.94 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.06 Other | | 0.09392 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 Neighbor list builds = 144 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381604 -2309.8231 -2309.8231 270.52177 -46.060902 99.954972 757.67125 -2309.8231 0 1381700 -2309.8233 -2309.8233 -3.4667055 -23.753518 14.491445 -1.1380432 -2309.8233 0 1381800 -2309.8233 -2309.8233 -1.2409106 -0.59706094 0.7523683 -3.8780392 -2309.8233 0 1381900 -2309.8233 -2309.8233 -0.33851585 -0.28271433 -0.21200825 -0.52082496 -2309.8233 0 1382000 -2309.8233 -2309.8233 -0.0012066936 -0.041198516 -0.067689568 0.105268 -2309.8233 0 1382035 -2309.8233 -2309.8233 -0.034681643 -0.16800171 0.15708598 -0.093129203 -2309.8233 0 Loop time of 0.66589 on 1 procs for 431 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.82311083 -2309.82330296 -2309.82330296 Force two-norm initial, final = 0.858749 0.000284561 Force max component initial, final = 0.820704 0.000181982 Final line search alpha, max atom move = 1 0.000181982 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48395 | 0.48395 | 0.48395 | 0.0 | 72.68 Neigh | 0.10005 | 0.10005 | 0.10005 | 0.0 | 15.02 Comm | 0.026563 | 0.026563 | 0.026563 | 0.0 | 3.99 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.06 Other | | 0.05485 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382035 -2309.9551 -2309.9551 -665.93258 251.17928 -179.89216 -2069.0849 -2309.9551 0 1382100 -2309.9565 -2309.9565 -117.19568 -78.47446 -160.43244 -112.68014 -2309.9565 0 1382200 -2309.9566 -2309.9566 -2.9354874 1.9642105 5.3722499 -16.142923 -2309.9566 0 1382300 -2309.9566 -2309.9566 5.2297972 3.5935798 8.734259 3.3615529 -2309.9566 0 1382400 -2309.9566 -2309.9566 -0.078236822 -0.066824676 -0.13890967 -0.028976123 -2309.9566 0 1382492 -2309.9566 -2309.9566 -0.00023354491 -0.0054186807 0.0074394722 -0.0027214262 -2309.9566 0 Loop time of 0.694948 on 1 procs for 457 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.9551456 -2309.95657793 -2309.95657793 Force two-norm initial, final = 2.34485 1.0431e-05 Force max component initial, final = 2.24126 8.05816e-06 Final line search alpha, max atom move = 1 8.05816e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50777 | 0.50777 | 0.50777 | 0.0 | 73.07 Neigh | 0.10189 | 0.10189 | 0.10189 | 0.0 | 14.66 Comm | 0.027726 | 0.027726 | 0.027726 | 0.0 | 3.99 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.05 Other | | 0.05711 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59535 ave 59535 max 59535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59535 Ave neighs/atom = 513.233 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382492 -2310.2617 -2310.2617 -1491.1893 586.69857 -377.48394 -4682.7824 -2310.2617 0 1382500 -2310.267 -2310.267 -263.864 -406.87162 9.461392 -394.18178 -2310.267 0 1382600 -2310.2695 -2310.2695 -40.434147 -89.017553 57.132693 -89.417582 -2310.2695 0 1382700 -2310.2695 -2310.2695 -1.425432 -1.188971 -1.8332046 -1.2541203 -2310.2695 0 1382800 -2310.2695 -2310.2695 -0.016684085 3.3132732 1.989783 -5.3531084 -2310.2695 0 1382900 -2310.2695 -2310.2695 0.51198111 0.46699059 0.53443613 0.53451659 -2310.2695 0 1383000 -2310.2695 -2310.2695 0.060388077 0.20720923 -0.0039636974 -0.022081301 -2310.2695 0 1383004 -2310.2695 -2310.2695 0.027462438 0.47144744 -0.16539581 -0.22366431 -2310.2695 0 Loop time of 0.797779 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.26171824 -2310.26949057 -2310.26949057 Force two-norm initial, final = 5.3163 0.000627792 Force max component initial, final = 5.07219 0.000510583 Final line search alpha, max atom move = 1 0.000510583 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57013 | 0.57013 | 0.57013 | 0.0 | 71.46 Neigh | 0.1321 | 0.1321 | 0.1321 | 0.0 | 16.56 Comm | 0.031446 | 0.031446 | 0.031446 | 0.0 | 3.94 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.05 Other | | 0.06358 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59583 ave 59583 max 59583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59583 Ave neighs/atom = 513.647 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383004 -2310.7448 -2310.7448 -2397.8525 800.25929 -649.93475 -7343.8819 -2310.7448 0 1383100 -2310.7637 -2310.7637 96.09261 130.65729 104.18432 53.436215 -2310.7637 0 1383200 -2310.7641 -2310.7641 2.5136988 17.545748 -14.490977 4.4863249 -2310.7641 0 1383300 -2310.7641 -2310.7641 17.020944 -5.3084727 45.852213 10.519091 -2310.7641 0 1383400 -2310.7641 -2310.7641 0.24202536 0.44598606 -1.2618846 1.5419746 -2310.7641 0 1383500 -2310.7641 -2310.7641 -0.21180682 -0.63588744 0.099368945 -0.098901972 -2310.7641 0 1383580 -2310.7641 -2310.7641 -0.0067684978 -0.022808806 0.014679695 -0.012176383 -2310.7641 0 Loop time of 0.926968 on 1 procs for 576 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.74480135 -2310.76405907 -2310.76405907 Force two-norm initial, final = 8.3237 3.4869e-05 Force max component initial, final = 7.95362 2.46973e-05 Final line search alpha, max atom move = 1 2.46973e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64363 | 0.64363 | 0.64363 | 0.0 | 69.43 Neigh | 0.17356 | 0.17356 | 0.17356 | 0.0 | 18.72 Comm | 0.037458 | 0.037458 | 0.037458 | 0.0 | 4.04 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.06 Other | | 0.0717 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 190 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383580 -2311.4059 -2311.4059 -3206.9254 1027.1198 -819.23301 -9828.663 -2311.4059 0 1383600 -2311.4367 -2311.4367 152.78533 197.85086 -27.837866 288.34299 -2311.4367 0 1383700 -2311.4412 -2311.4412 -97.774728 -64.394006 -135.06473 -93.865442 -2311.4412 0 1383800 -2311.4413 -2311.4413 -7.992238 -12.737324 -16.749974 5.5105842 -2311.4413 0 1383900 -2311.4413 -2311.4413 2.5037546 -0.99254524 11.165897 -2.662088 -2311.4413 0 1384000 -2311.4413 -2311.4413 -0.74661374 0.44053419 2.295703 -4.9760784 -2311.4413 0 1384100 -2311.4413 -2311.4413 -0.070600999 -0.068635958 -0.0028842359 -0.1402828 -2311.4413 0 1384200 -2311.4413 -2311.4413 0.001129749 0.00023736021 0.0011159502 0.0020359366 -2311.4413 0 1384292 -2311.4413 -2311.4413 0.00019572837 -0.0022059013 -0.0024059535 0.0051990399 -2311.4413 0 Loop time of 1.12617 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.40591258 -2311.44128134 -2311.44128134 Force two-norm initial, final = 11.1336 6.69184e-06 Force max component initial, final = 10.6426 5.62965e-06 Final line search alpha, max atom move = 1 5.62965e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79512 | 0.79512 | 0.79512 | 0.0 | 70.60 Neigh | 0.1966 | 0.1966 | 0.1966 | 0.0 | 17.46 Comm | 0.045191 | 0.045191 | 0.045191 | 0.0 | 4.01 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.05 Other | | 0.08852 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 216 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384292 -2312.2461 -2312.2461 -3942.3997 1253.9222 -1012.7489 -12068.372 -2312.2461 0 1384300 -2312.2836 -2312.2836 -1644.0994 -2402.0033 -887.64223 -1642.6527 -2312.2836 0 1384400 -2312.2996 -2312.2996 -123.10165 -232.0746 -55.897186 -81.333146 -2312.2996 0 1384500 -2312.301 -2312.301 -6.4717735 -2.8165714 -7.2394421 -9.3593069 -2312.301 0 1384600 -2312.301 -2312.301 -4.1514707 -3.5962798 -6.7295465 -2.1285858 -2312.301 0 1384700 -2312.301 -2312.301 -0.82895025 -1.5194452 -0.54309868 -0.42430684 -2312.301 0 1384800 -2312.301 -2312.301 1.5426178 4.0428238 2.9769005 -2.3918709 -2312.301 0 1384878 -2312.301 -2312.301 0.072689157 0.082854327 0.1073608 0.027852344 -2312.301 0 Loop time of 0.958957 on 1 procs for 586 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.24611916 -2312.30097603 -2312.30097603 Force two-norm initial, final = 13.6794 0.000198735 Force max component initial, final = 13.0644 0.000116189 Final line search alpha, max atom move = 1 0.000116189 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6557 | 0.6557 | 0.6557 | 0.0 | 68.38 Neigh | 0.1906 | 0.1906 | 0.1906 | 0.0 | 19.88 Comm | 0.039234 | 0.039234 | 0.039234 | 0.0 | 4.09 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.05 Other | | 0.07279 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 208 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384878 -2313.2563 -2313.2563 -4600.5357 1444.3236 -1183.3205 -14062.61 -2313.2563 0 1384900 -2313.3241 -2313.3241 -2284.7416 1788.4441 -3143.0211 -5499.6477 -2313.3241 0 1385000 -2313.3322 -2313.3322 -456.917 -660.46854 -738.35398 28.071507 -2313.3322 0 1385100 -2313.3328 -2313.3328 10.355934 2.3792834 -15.280213 43.96873 -2313.3328 0 1385200 -2313.3328 -2313.3328 3.5724135 3.5788651 -0.53382471 7.6722 -2313.3328 0 1385300 -2313.3328 -2313.3328 -0.53488905 -0.30170805 -0.13733708 -1.165622 -2313.3328 0 1385400 -2313.3328 -2313.3328 0.51220411 4.7113431 0.58026522 -3.754996 -2313.3328 0 1385500 -2313.3328 -2313.3328 0.021773766 0.0333237 0.0090044159 0.022993181 -2313.3328 0 1385600 -2313.3328 -2313.3328 5.0378157e-06 -0.00019280865 -0.00021076188 0.00041868398 -2313.3328 0 1385700 -2313.3328 -2313.3328 -1.2027545e-07 -2.4558885e-07 -1.7356779e-07 5.8330294e-08 -2313.3328 0 1385800 -2313.3328 -2313.3328 1.5632766e-09 -5.4621975e-08 5.3723933e-08 5.5878715e-09 -2313.3328 0 1385828 -2313.3328 -2313.3328 3.6779664e-09 -6.1110212e-09 7.6799889e-09 9.4649313e-09 -2313.3328 0 Loop time of 1.48787 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.25626298 -2313.33282263 -2313.33282263 Force two-norm initial, final = 15.9468 2.53075e-11 Force max component initial, final = 15.2184 1.02431e-11 Final line search alpha, max atom move = 1 1.02431e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0591 | 1.0591 | 1.0591 | 0.0 | 71.18 Neigh | 0.24811 | 0.24811 | 0.24811 | 0.0 | 16.68 Comm | 0.060092 | 0.060092 | 0.060092 | 0.0 | 4.04 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.06 Other | | 0.1195 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 270 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385828 -2314.4151 -2314.4151 -5126.108 1546.0066 -1313.43 -15610.901 -2314.4151 0 1385900 -2314.5092 -2314.5092 780.38458 462.79548 1260.421 617.93725 -2314.5092 0 1386000 -2314.5121 -2314.5121 -31.781671 -43.30073 -47.361765 -4.6825195 -2314.5121 0 1386100 -2314.5122 -2314.5122 7.1461795 29.707176 -8.2085518 -0.060085416 -2314.5122 0 1386200 -2314.5122 -2314.5122 2.9144777 2.2587611 2.2290601 4.2556118 -2314.5122 0 1386300 -2314.5122 -2314.5122 -1.1631136 -1.9392686 -0.74618251 -0.80388959 -2314.5122 0 1386400 -2314.5122 -2314.5122 -0.23903743 -0.13439027 -0.24650044 -0.3362216 -2314.5122 0 1386500 -2314.5122 -2314.5122 0.029431529 0.097249603 -0.014205575 0.0052505604 -2314.5122 0 1386600 -2314.5122 -2314.5122 0.012444174 -0.00061819721 0.025588715 0.012362003 -2314.5122 0 1386632 -2314.5122 -2314.5122 0.0016108247 0.0018286091 -0.0010947547 0.0040986198 -2314.5122 0 Loop time of 1.28336 on 1 procs for 804 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.41510177 -2314.51216328 -2314.51216328 Force two-norm initial, final = 17.7062 5.00583e-06 Force max component initial, final = 16.8877 4.43401e-06 Final line search alpha, max atom move = 1 4.43401e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89869 | 0.89869 | 0.89869 | 0.0 | 70.03 Neigh | 0.23078 | 0.23078 | 0.23078 | 0.0 | 17.98 Comm | 0.052036 | 0.052036 | 0.052036 | 0.0 | 4.05 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.05 Other | | 0.101 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 252 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386632 -2315.678 -2315.678 -5442.0266 1562.3421 -1394.6635 -16493.758 -2315.678 0 1386700 -2315.7845 -2315.7845 -27.903028 616.17475 -276.44712 -423.43672 -2315.7845 0 1386800 -2315.788 -2315.788 -116.00029 -9.028361 -134.82252 -204.14998 -2315.788 0 1386900 -2315.788 -2315.788 -1.7864084 8.4098865 4.373639 -18.142751 -2315.788 0 1387000 -2315.788 -2315.788 3.6829461 3.4458421 4.5833045 3.0196917 -2315.788 0 1387100 -2315.788 -2315.788 -0.1223942 -0.13550665 -0.17611391 -0.055562048 -2315.788 0 1387200 -2315.788 -2315.788 0.086357978 0.068590935 0.11493147 0.075551535 -2315.788 0 1387300 -2315.788 -2315.788 0.16697622 0.25745073 0.099279441 0.14419849 -2315.788 0 1387400 -2315.788 -2315.788 8.0112901e-05 0.0017581337 0.0013262323 -0.0028440272 -2315.788 0 1387477 -2315.788 -2315.788 1.1475563e-05 2.3915152e-05 -0.00025330648 0.00026381801 -2315.788 0 Loop time of 1.35671 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.67799623 -2315.78802999 -2315.78802999 Force two-norm initial, final = 18.7079 4.6853e-07 Force max component initial, final = 17.8354 2.85293e-07 Final line search alpha, max atom move = 1 2.85293e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94371 | 0.94371 | 0.94371 | 0.0 | 69.56 Neigh | 0.2505 | 0.2505 | 0.2505 | 0.0 | 18.46 Comm | 0.055544 | 0.055544 | 0.055544 | 0.0 | 4.09 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.05 Other | | 0.1061 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 276 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387477 -2316.9563 -2316.9563 -5507.4044 1385.8227 -1621.4973 -16286.539 -2316.9563 0 1387500 -2317.0521 -2317.0521 -257.85069 -168.72023 -180.04852 -424.78332 -2317.0521 0 1387600 -2317.0643 -2317.0643 -19.191483 11.910061 36.619721 -106.10423 -2317.0643 0 1387700 -2317.0645 -2317.0645 -49.221559 -101.49149 21.04633 -67.219521 -2317.0645 0 1387800 -2317.0645 -2317.0645 1.8416975 1.9111679 1.9041472 1.7097773 -2317.0645 0 1387900 -2317.0645 -2317.0645 2.5472254 10.149176 -8.0431512 5.5356512 -2317.0645 0 1388000 -2317.0645 -2317.0645 0.92682964 1.3070293 -1.1771168 2.6505764 -2317.0645 0 1388100 -2317.0645 -2317.0645 0.29910508 0.37060983 0.033832862 0.49287255 -2317.0645 0 1388148 -2317.0645 -2317.0645 -0.016875521 0.029451925 -0.15267912 0.072600633 -2317.0645 0 Loop time of 1.11142 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 = -2316.9563271 -2317.06449952 -2317.06449952 Force two-norm initial, final = 18.4845 0.000206273 Force max component initial, final = 17.6039 0.000164974 Final line search alpha, max atom move = 1 0.000164974 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75248 | 0.75248 | 0.75248 | 0.0 | 67.70 Neigh | 0.22757 | 0.22757 | 0.22757 | 0.0 | 20.48 Comm | 0.046089 | 0.046089 | 0.046089 | 0.0 | 4.15 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.05 Other | | 0.08456 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 250 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388148 -2318.104 -2318.104 -4817.3321 1183.2038 -1416.9888 -14218.211 -2318.104 0 1388200 -2318.1823 -2318.1823 -172.27532 -537.17107 -209.84878 230.1939 -2318.1823 0 1388300 -2318.187 -2318.187 12.425961 -2.6678225 36.806105 3.1395992 -2318.187 0 1388400 -2318.1871 -2318.1871 3.6684118 8.038024 7.6434785 -4.676267 -2318.1871 0 1388500 -2318.1871 -2318.1871 -0.034198399 0.66922346 -0.49602539 -0.27579326 -2318.1871 0 1388600 -2318.1871 -2318.1871 0.034258312 -0.14276169 0.35845155 -0.11291493 -2318.1871 0 1388684 -2318.1871 -2318.1871 -0.22054971 -0.40035539 -0.28190914 0.020615408 -2318.1871 0 Loop time of 0.919491 on 1 procs for 536 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.10398931 -2318.18709564 -2318.18709564 Force two-norm initial, final = 16.1441 0.0006443 Force max component initial, final = 15.362 0.000432349 Final line search alpha, max atom move = 1 0.000432349 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60092 | 0.60092 | 0.60092 | 0.0 | 65.35 Neigh | 0.2126 | 0.2126 | 0.2126 | 0.0 | 23.12 Comm | 0.038407 | 0.038407 | 0.038407 | 0.0 | 4.18 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.05 Other | | 0.06701 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 232 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388684 -2318.9195 -2318.9195 -3312.2243 881.75316 -1024.0151 -9794.411 -2318.9195 0 1388700 -2318.9536 -2318.9536 -933.16151 -2592.9695 677.85801 -884.37306 -2318.9536 0 1388800 -2318.9586 -2318.9586 -55.910864 -26.406616 -58.833722 -82.492254 -2318.9586 0 1388900 -2318.9588 -2318.9588 8.7359691 34.017724 1.1452234 -8.9550405 -2318.9588 0 1389000 -2318.9588 -2318.9588 -6.2570164 -9.1494721 -5.9294533 -3.6921238 -2318.9588 0 1389100 -2318.9588 -2318.9588 6.3307438 12.791567 -2.0063556 8.2070203 -2318.9588 0 1389200 -2318.9588 -2318.9588 -0.0045079335 -0.0081017681 -0.083074847 0.077652815 -2318.9588 0 1389300 -2318.9588 -2318.9588 0.034177282 0.036647766 0.030650672 0.035233407 -2318.9588 0 1389315 -2318.9588 -2318.9588 -0.0049480664 -0.0056988282 -0.015168369 0.0060229985 -2318.9588 0 Loop time of 1.0161 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.91953848 -2318.95877547 -2318.95877547 Force two-norm initial, final = 11.1418 1.93381e-05 Force max component initial, final = 10.5786 1.63801e-05 Final line search alpha, max atom move = 1 1.63801e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70871 | 0.70871 | 0.70871 | 0.0 | 69.75 Neigh | 0.18765 | 0.18765 | 0.18765 | 0.0 | 18.47 Comm | 0.040741 | 0.040741 | 0.040741 | 0.0 | 4.01 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.05 Other | | 0.0783 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 206 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389315 -2319.192 -2319.192 -1060.2344 380.65891 -438.68566 -3122.6763 -2319.192 0 1389400 -2319.1958 -2319.1958 55.757116 88.323021 -55.900062 134.84839 -2319.1958 0 1389500 -2319.1958 -2319.1958 2.7607041 8.4998549 4.7844901 -5.0022328 -2319.1958 0 1389600 -2319.1958 -2319.1958 -2.9551991 -5.0125171 -1.6129329 -2.2401472 -2319.1958 0 1389700 -2319.1958 -2319.1958 0.32756593 0.042898687 1.038764 -0.098964902 -2319.1958 0 1389800 -2319.1958 -2319.1958 -0.21241269 -0.056438062 -0.29322348 -0.28757654 -2319.1958 0 1389873 -2319.1958 -2319.1958 -0.46000013 -0.64699131 -0.37267391 -0.36033517 -2319.1958 0 Loop time of 0.832387 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 = -2319.19199011 -2319.1958487 -2319.1958487 Force two-norm initial, final = 3.57779 0.000939686 Force max component initial, final = 3.37194 0.000698558 Final line search alpha, max atom move = 1 0.000698558 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62521 | 0.62521 | 0.62521 | 0.0 | 75.11 Neigh | 0.10563 | 0.10563 | 0.10563 | 0.0 | 12.69 Comm | 0.032013 | 0.032013 | 0.032013 | 0.0 | 3.85 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.06 Other | | 0.06894 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 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 : 1389873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389873 -2318.8218 -2318.8218 1726.083 -92.051509 325.96282 4944.3377 -2318.8218 0 1389900 -2318.83 -2318.83 -229.93225 -6.1008091 -704.92435 21.228397 -2318.83 0 1390000 -2318.8309 -2318.8309 -48.286961 -67.634822 -144.58431 67.358244 -2318.8309 0 1390100 -2318.8309 -2318.8309 -0.14935818 -4.7943301 3.3487123 0.99754329 -2318.8309 0 1390200 -2318.8309 -2318.8309 0.90691066 0.75021137 0.66025161 1.310269 -2318.8309 0 1390300 -2318.8309 -2318.8309 -0.081050907 0.12746046 -0.58984045 0.21922726 -2318.8309 0 1390400 -2318.8309 -2318.8309 0.13330294 -0.10724787 0.57166832 -0.064511646 -2318.8309 0 1390500 -2318.8309 -2318.8309 -0.050819935 -0.013487748 -0.15526652 0.016294466 -2318.8309 0 1390600 -2318.8309 -2318.8309 -0.010990115 0.068694716 -0.026534035 -0.075131027 -2318.8309 0 1390700 -2318.8309 -2318.8309 -0.0030498988 -0.0016513883 -0.0028568138 -0.0046414942 -2318.8309 0 1390721 -2318.8309 -2318.8309 0.0024842486 0.0026901487 0.0054203712 -0.00065777424 -2318.8309 0 Loop time of 1.27572 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.82180615 -2318.83088789 -2318.83088789 Force two-norm initial, final = 5.58633 1.41754e-05 Force max component initial, final = 5.33864 5.85317e-06 Final line search alpha, max atom move = 1 5.85317e-06 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95102 | 0.95102 | 0.95102 | 0.0 | 74.55 Neigh | 0.16925 | 0.16925 | 0.16925 | 0.0 | 13.27 Comm | 0.049426 | 0.049426 | 0.049426 | 0.0 | 3.87 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.05 Other | | 0.1051 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 184 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 : 1390721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390721 -2317.9011 -2317.9011 4130.6662 -864.87104 989.58565 12267.284 -2317.9011 0 1390800 -2317.954 -2317.954 -16.55361 60.433422 75.425696 -185.51995 -2317.954 0 1390900 -2317.9549 -2317.9549 38.346174 58.024593 3.3767453 53.637182 -2317.9549 0 1391000 -2317.9549 -2317.9549 2.357695 1.9496318 2.9201751 2.203278 -2317.9549 0 1391100 -2317.9549 -2317.9549 -6.7998659 -9.1374795 -3.6028629 -7.6592553 -2317.9549 0 1391200 -2317.9549 -2317.9549 0.6197286 -0.24022599 0.58668348 1.5127283 -2317.9549 0 1391300 -2317.9549 -2317.9549 -0.071336816 -0.33131708 -0.059588745 0.17689538 -2317.9549 0 1391315 -2317.9549 -2317.9549 0.012680261 0.16724803 -0.16223873 0.033031487 -2317.9549 0 Loop time of 0.988301 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.90110469 -2317.95494007 -2317.95494007 Force two-norm initial, final = 13.913 0.000303554 Force max component initial, final = 13.247 0.000180673 Final line search alpha, max atom move = 1 0.000180673 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66533 | 0.66533 | 0.66533 | 0.0 | 67.32 Neigh | 0.20763 | 0.20763 | 0.20763 | 0.0 | 21.01 Comm | 0.040584 | 0.040584 | 0.040584 | 0.0 | 4.11 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.05 Other | | 0.0741 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 228 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391315 -2316.6572 -2316.6572 5929.9848 -1284.1046 1422.8257 17651.233 -2316.6572 0 1391400 -2316.7604 -2316.7604 777.43005 856.99257 1826.1733 -350.8757 -2316.7604 0 1391500 -2316.7614 -2316.7614 -8.1707439 -50.011202 58.779424 -33.280454 -2316.7614 0 1391600 -2316.7614 -2316.7614 0.11034631 -0.024612255 -3.6642976 4.0199488 -2316.7614 0 1391700 -2316.7614 -2316.7614 1.5248832 1.0712808 1.7489181 1.7544506 -2316.7614 0 1391800 -2316.7614 -2316.7614 -0.40162886 -0.68504468 -0.42061745 -0.099224453 -2316.7614 0 1391900 -2316.7614 -2316.7614 -0.027363291 -0.026820222 -0.048018681 -0.00725097 -2316.7614 0 1392000 -2316.7614 -2316.7614 -0.0016951595 0.014198435 0.009879547 -0.02916346 -2316.7614 0 1392100 -2316.7614 -2316.7614 -2.0069992e-05 -0.00014405786 3.9818399e-05 4.4029485e-05 -2316.7614 0 1392200 -2316.7614 -2316.7614 -4.1240019e-05 -2.6677119e-05 -6.8344687e-05 -2.869825e-05 -2316.7614 0 1392259 -2316.7614 -2316.7614 -8.0534125e-08 7.8482846e-07 -1.619402e-07 -8.6449063e-07 -2316.7614 0 Loop time of 1.44895 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 = -2316.65721223 -2316.76142254 -2316.76142254 Force two-norm initial, final = 19.9924 1.45251e-09 Force max component initial, final = 19.0659 9.33705e-10 Final line search alpha, max atom move = 1 9.33705e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0589 | 1.0589 | 1.0589 | 0.0 | 73.08 Neigh | 0.21199 | 0.21199 | 0.21199 | 0.0 | 14.63 Comm | 0.058419 | 0.058419 | 0.058419 | 0.0 | 4.03 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.05 Other | | 0.1187 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 231 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392259 -2315.3137 -2315.3137 6732.0742 -1503.8111 1696.5561 20003.478 -2315.3137 0 1392300 -2315.4372 -2315.4372 -1905.3323 -2669.6275 -771.4106 -2274.9589 -2315.4372 0 1392400 -2315.444 -2315.444 -35.295889 -31.564238 -17.974092 -56.349335 -2315.444 0 1392500 -2315.4441 -2315.4441 -78.838772 -91.069227 16.818086 -162.26518 -2315.4441 0 1392600 -2315.4441 -2315.4441 -3.4179058 -0.95205566 -55.581331 46.27967 -2315.4441 0 1392700 -2315.4441 -2315.4441 1.3684666 1.5479991 0.99906372 1.558337 -2315.4441 0 1392800 -2315.4441 -2315.4441 1.7783786 0.99153819 2.4336941 1.9099035 -2315.4441 0 1392900 -2315.4441 -2315.4441 -0.0072889416 -0.015250158 0.0052172732 -0.011833939 -2315.4441 0 1393000 -2315.4441 -2315.4441 1.1786481e-05 8.705587e-05 2.9164995e-05 -8.0861421e-05 -2315.4441 0 1393100 -2315.4441 -2315.4441 1.9869579e-08 -1.5441591e-08 7.4907799e-08 1.4252812e-10 -2315.4441 0 1393161 -2315.4441 -2315.4441 -1.7748793e-09 6.089964e-09 6.3569681e-09 -1.777157e-08 -2315.4441 0 Loop time of 1.39589 on 1 procs for 902 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 = -2315.31370589 -2315.44409145 -2315.44409145 Force two-norm initial, final = 22.6632 7.34481e-11 Force max component initial, final = 21.6147 2.09012e-11 Final line search alpha, max atom move = 1 2.09012e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0057 | 1.0057 | 1.0057 | 0.0 | 72.05 Neigh | 0.21983 | 0.21983 | 0.21983 | 0.0 | 15.75 Comm | 0.056071 | 0.056071 | 0.056071 | 0.0 | 4.02 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.06 Other | | 0.1134 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 243 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393161 -2314.0164 -2314.0164 6642.9986 -1789.1677 1671.0039 20047.16 -2314.0164 0 1393200 -2314.1387 -2314.1387 264.26132 275.96937 261.93674 254.87784 -2314.1387 0 1393300 -2314.1456 -2314.1456 -6.7470839 -24.458192 -20.798758 25.015698 -2314.1456 0 1393400 -2314.1456 -2314.1456 0.16433111 -0.57123536 -9.4232093 10.487438 -2314.1456 0 1393500 -2314.1456 -2314.1456 -11.414113 -24.027304 -11.79713 1.582095 -2314.1456 0 1393600 -2314.1456 -2314.1456 8.6262431 -5.9446594 17.830872 13.992517 -2314.1456 0 1393700 -2314.1456 -2314.1456 0.041430276 0.18978216 -0.1929269 0.12743557 -2314.1456 0 1393767 -2314.1456 -2314.1456 -0.0051972319 -0.058884369 -0.0064573743 0.049750048 -2314.1456 0 Loop time of 1.01274 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.01640547 -2314.14561158 -2314.14561158 Force two-norm initial, final = 22.729 0.000122142 Force max component initial, final = 21.6711 6.36894e-05 Final line search alpha, max atom move = 1 6.36894e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67703 | 0.67703 | 0.67703 | 0.0 | 66.85 Neigh | 0.21642 | 0.21642 | 0.21642 | 0.0 | 21.37 Comm | 0.042076 | 0.042076 | 0.042076 | 0.0 | 4.15 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.05 Other | | 0.07657 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 239 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393767 -2312.845 -2312.845 6213.0507 -1704.7795 1488.3024 18855.629 -2312.845 0 1393800 -2312.9483 -2312.9483 -1870.8002 -3135.127 -384.91812 -2092.3555 -2312.9483 0 1393900 -2312.9567 -2312.9567 49.133866 94.61008 20.331981 32.459536 -2312.9567 0 1394000 -2312.9568 -2312.9568 -12.11877 16.38833 -14.100961 -38.643677 -2312.9568 0 1394100 -2312.9568 -2312.9568 1.2114801 0.57918551 1.6163367 1.4389182 -2312.9568 0 1394200 -2312.9568 -2312.9568 1.093499 4.8963995 2.4324863 -4.0483889 -2312.9568 0 1394300 -2312.9568 -2312.9568 -1.5747442 -0.32891269 -4.4615059 0.066186141 -2312.9568 0 1394400 -2312.9568 -2312.9568 0.41488244 0.093006389 0.8105643 0.34107662 -2312.9568 0 1394500 -2312.9568 -2312.9568 0.42499813 -0.83943706 2.3568425 -0.24241104 -2312.9568 0 1394600 -2312.9568 -2312.9568 -0.29680308 -1.0415179 0.75599402 -0.60488538 -2312.9568 0 1394687 -2312.9568 -2312.9568 -0.0054762435 -0.0097479989 -0.0019966311 -0.0046841003 -2312.9568 0 Loop time of 1.38527 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.84502067 -2312.95681141 -2312.95681141 Force two-norm initial, final = 21.3478 1.71581e-05 Force max component initial, final = 20.3919 1.05476e-05 Final line search alpha, max atom move = 1 1.05476e-05 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.027 | 1.027 | 1.027 | 0.0 | 74.14 Neigh | 0.18923 | 0.18923 | 0.18923 | 0.0 | 13.66 Comm | 0.053743 | 0.053743 | 0.053743 | 0.0 | 3.88 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.06 Other | | 0.1144 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59664 ave 59664 max 59664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59664 Ave neighs/atom = 514.345 Neighbor list builds = 209 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394687 -2311.837 -2311.837 5388.707 -1570.3039 1299.3744 16437.051 -2311.837 0 1394700 -2311.9065 -2311.9065 724.72326 870.73237 522.49155 780.94585 -2311.9065 0 1394800 -2311.9224 -2311.9224 389.97384 397.28131 128.68215 643.95807 -2311.9224 0 1394900 -2311.923 -2311.923 -150.13096 -119.39236 -184.40197 -146.59853 -2311.923 0 1395000 -2311.923 -2311.923 -9.961475 8.3756241 -27.438272 -10.821777 -2311.923 0 1395100 -2311.923 -2311.923 -31.246378 -29.915321 -16.08181 -47.742002 -2311.923 0 1395200 -2311.923 -2311.923 -2.1455082 -3.6497316 -0.37114959 -2.4156433 -2311.923 0 1395300 -2311.923 -2311.923 -0.18953161 -0.17672495 -0.056989298 -0.33488059 -2311.923 0 1395400 -2311.923 -2311.923 -0.0073552394 0.026594278 -0.020773454 -0.027886542 -2311.923 0 1395500 -2311.923 -2311.923 -1.2119403e-05 -6.3696133e-06 -1.2230885e-05 -1.7757712e-05 -2311.923 0 1395593 -2311.923 -2311.923 1.0208111e-06 2.2327093e-06 -7.8452941e-07 1.6142534e-06 -2311.923 0 Loop time of 1.39691 on 1 procs for 906 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.83695834 -2311.92299531 -2311.92299531 Force two-norm initial, final = 18.6208 3.10672e-09 Force max component initial, final = 17.7838 2.4167e-09 Final line search alpha, max atom move = 1 2.4167e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0104 | 1.0104 | 1.0104 | 0.0 | 72.33 Neigh | 0.21803 | 0.21803 | 0.21803 | 0.0 | 15.61 Comm | 0.055173 | 0.055173 | 0.055173 | 0.0 | 3.95 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.05 Other | | 0.1124 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 Neighbor list builds = 241 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395593 -2311.0041 -2311.0041 4441.5539 -1441.6284 1055.878 13710.412 -2311.0041 0 1395600 -2311.0439 -2311.0439 1041.8139 874.76495 669.63155 1581.0451 -2311.0439 0 1395700 -2311.0638 -2311.0638 -16.970308 -11.45936 46.177083 -85.628649 -2311.0638 0 1395800 -2311.0644 -2311.0644 -59.36144 -87.010552 -54.841266 -36.232503 -2311.0644 0 1395900 -2311.0644 -2311.0644 1.6552278 4.9333314 0.85177581 -0.8194238 -2311.0644 0 1396000 -2311.0644 -2311.0644 -0.47353287 6.8525903 -0.076696475 -8.1964925 -2311.0644 0 1396100 -2311.0644 -2311.0644 -0.81093901 -0.89311764 -0.62227204 -0.91742736 -2311.0644 0 1396200 -2311.0644 -2311.0644 0.3109141 0.046797833 0.45309724 0.43284722 -2311.0644 0 1396260 -2311.0644 -2311.0644 -0.027087958 -0.094600593 -0.017849939 0.031186658 -2311.0644 0 Loop time of 1.07927 on 1 procs for 667 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.00409672 -2311.06444824 -2311.06444824 Force two-norm initial, final = 15.5391 0.000156229 Force max component initial, final = 14.8393 0.000102428 Final line search alpha, max atom move = 1 0.000102428 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74418 | 0.74418 | 0.74418 | 0.0 | 68.95 Neigh | 0.20716 | 0.20716 | 0.20716 | 0.0 | 19.19 Comm | 0.04404 | 0.04404 | 0.04404 | 0.0 | 4.08 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.05 Other | | 0.08322 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59547 ave 59547 max 59547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59547 Ave neighs/atom = 513.336 Neighbor list builds = 228 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396260 -2310.3508 -2310.3508 3484.0347 -1166.7169 805.52755 10813.294 -2310.3508 0 1396300 -2310.3868 -2310.3868 661.31184 1503.9859 -371.75435 851.704 -2310.3868 0 1396400 -2310.3887 -2310.3887 -14.580112 -45.011636 9.5453198 -8.2740207 -2310.3887 0 1396500 -2310.3887 -2310.3887 0.61169103 -23.125011 13.728172 11.231912 -2310.3887 0 1396600 -2310.3887 -2310.3887 2.5320946 -0.75786385 7.0049255 1.3492223 -2310.3887 0 1396700 -2310.3887 -2310.3887 1.1136134 1.9216411 1.948583 -0.5293838 -2310.3887 0 1396790 -2310.3887 -2310.3887 0.096014263 0.12287645 0.045236877 0.11992947 -2310.3887 0 Loop time of 0.906045 on 1 procs for 530 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.35080537 -2310.38869637 -2310.38869637 Force two-norm initial, final = 12.2535 0.000224554 Force max component initial, final = 11.7074 0.000133076 Final line search alpha, max atom move = 1 0.000133076 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59058 | 0.59058 | 0.59058 | 0.0 | 65.18 Neigh | 0.2106 | 0.2106 | 0.2106 | 0.0 | 23.24 Comm | 0.038049 | 0.038049 | 0.038049 | 0.0 | 4.20 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.05 Other | | 0.06628 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 232 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396790 -2309.8747 -2309.8747 2494.4195 -950.3119 577.79995 7855.7703 -2309.8747 0 1396800 -2309.8907 -2309.8907 1991.5347 3758.769 646.85292 1568.9823 -2309.8907 0 1396900 -2309.8949 -2309.8949 -31.048148 -44.87652 -28.753933 -19.513991 -2309.8949 0 1397000 -2309.895 -2309.895 -4.2677572 -14.700278 -7.1052192 9.0022253 -2309.895 0 1397100 -2309.895 -2309.895 3.3031438 3.0364563 2.9520391 3.9209359 -2309.895 0 1397200 -2309.895 -2309.895 0.12510919 -0.068711991 0.13304627 0.3109933 -2309.895 0 1397300 -2309.895 -2309.895 0.54930472 0.93547089 0.33110377 0.38133951 -2309.895 0 1397311 -2309.895 -2309.895 -0.001692971 0.018365531 0.19077928 -0.21422372 -2309.895 0 Loop time of 0.915552 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.87467241 -2309.89497916 -2309.89497916 Force two-norm initial, final = 8.91318 0.000320872 Force max component initial, final = 8.50757 0.000231997 Final line search alpha, max atom move = 1 0.000231997 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58131 | 0.58131 | 0.58131 | 0.0 | 63.49 Neigh | 0.19795 | 0.19795 | 0.19795 | 0.0 | 21.62 Comm | 0.036813 | 0.036813 | 0.036813 | 0.0 | 4.02 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.05 Other | | 0.09892 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59488 ave 59488 max 59488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59488 Ave neighs/atom = 512.828 Neighbor list builds = 218 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397311 -2309.5741 -2309.5741 1625.1587 -570.42197 403.85835 5042.0396 -2309.5741 0 1397400 -2309.5824 -2309.5824 223.43621 529.95996 438.76665 -298.41798 -2309.5824 0 1397500 -2309.5824 -2309.5824 -3.4541223 -3.2332482 -8.555971 1.4268522 -2309.5824 0 1397600 -2309.5824 -2309.5824 -0.68816727 -2.162648 1.8316282 -1.733482 -2309.5824 0 1397700 -2309.5824 -2309.5824 0.0043438651 0.16718917 -0.26479896 0.11064139 -2309.5824 0 1397800 -2309.5824 -2309.5824 0.048990003 0.053051251 0.092888929 0.0010298287 -2309.5824 0 1397900 -2309.5824 -2309.5824 -0.0073778618 -0.017925598 -0.031049692 0.026841705 -2309.5824 0 1398000 -2309.5824 -2309.5824 -0.0022872825 0.0070141095 -0.011834599 -0.0020413577 -2309.5824 0 1398100 -2309.5824 -2309.5824 -1.6721607e-07 1.0907597e-06 -3.5809657e-06 1.9885578e-06 -2309.5824 0 1398200 -2309.5824 -2309.5824 8.1486462e-07 9.6066518e-07 3.7014099e-09 1.4802273e-06 -2309.5824 0 1398228 -2309.5824 -2309.5824 1.2151648e-06 1.5083619e-06 2.1930216e-06 -5.5888936e-08 -2309.5824 0 Loop time of 1.31347 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.57413897 -2309.58244832 -2309.58244832 Force two-norm initial, final = 5.71172 2.90647e-09 Force max component initial, final = 5.46142 2.3757e-09 Final line search alpha, max atom move = 1 2.3757e-09 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0206 | 1.0206 | 1.0206 | 0.0 | 77.70 Neigh | 0.12717 | 0.12717 | 0.12717 | 0.0 | 9.68 Comm | 0.050255 | 0.050255 | 0.050255 | 0.0 | 3.83 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.06 Other | | 0.1145 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 Neighbor list builds = 140 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398228 -2309.4468 -2309.4468 711.65981 -167.40211 161.273 2141.1085 -2309.4468 0 1398300 -2309.4483 -2309.4483 -5.293777 -13.384757 -15.865112 13.368538 -2309.4483 0 1398400 -2309.4484 -2309.4484 -13.971199 0.56324704 -20.061774 -22.41507 -2309.4484 0 1398500 -2309.4484 -2309.4484 0.080903951 3.6956233 -1.6896029 -1.7633085 -2309.4484 0 1398600 -2309.4484 -2309.4484 0.0056950421 0.079067717 -0.065607379 0.0036247882 -2309.4484 0 1398667 -2309.4484 -2309.4484 0.0047420627 -0.18303134 0.063789918 0.13346761 -2309.4484 0 Loop time of 0.698065 on 1 procs for 439 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.44683035 -2309.44836888 -2309.44836888 Force two-norm initial, final = 2.4181 0.00025829 Force max component initial, final = 2.31949 0.000198292 Final line search alpha, max atom move = 1 0.000198292 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48002 | 0.48002 | 0.48002 | 0.0 | 68.76 Neigh | 0.13309 | 0.13309 | 0.13309 | 0.0 | 19.07 Comm | 0.029219 | 0.029219 | 0.029219 | 0.0 | 4.19 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.06 Other | | 0.05527 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 148 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398667 -2309.492 -2309.492 -229.71124 53.073914 -26.866728 -715.34091 -2309.492 0 1398700 -2309.4921 -2309.4921 -49.39796 -114.5772 -46.894343 13.277667 -2309.4921 0 1398800 -2309.4921 -2309.4921 -5.1470148 -9.6958944 -2.3222603 -3.4228898 -2309.4921 0 1398900 -2309.4921 -2309.4921 1.3500722 1.7869092 1.7505072 0.51280007 -2309.4921 0 1399000 -2309.4921 -2309.4921 -1.3746974 -2.1853736 -0.3132949 -1.6254238 -2309.4921 0 1399100 -2309.4921 -2309.4921 -0.47311115 -0.47028887 -0.29997028 -0.6490743 -2309.4921 0 1399200 -2309.4921 -2309.4921 -0.0021826615 -0.0029360698 -0.0011642359 -0.002447679 -2309.4921 0 1399279 -2309.4921 -2309.4921 0.0033847512 -0.0043152445 0.011269813 0.0031996853 -2309.4921 0 Loop time of 0.858672 on 1 procs for 612 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.49198645 -2309.49214343 -2309.49214343 Force two-norm initial, final = 0.802238 1.42974e-05 Force max component initial, final = 0.774981 1.22092e-05 Final line search alpha, max atom move = 1 1.22092e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66989 | 0.66989 | 0.66989 | 0.0 | 78.01 Neigh | 0.078946 | 0.078946 | 0.078946 | 0.0 | 9.19 Comm | 0.032859 | 0.032859 | 0.032859 | 0.0 | 3.83 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.06 Other | | 0.07636 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 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 : 1399279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399279 -2309.71 -2309.71 -1044.1904 457.91614 -245.6731 -3344.8144 -2309.71 0 1399300 -2309.7134 -2309.7134 -398.14787 299.32981 -941.53032 -552.24311 -2309.7134 0 1399400 -2309.7139 -2309.7139 8.2381674 -45.25278 12.458194 57.509089 -2309.7139 0 1399500 -2309.7139 -2309.7139 -2.6319385 -9.0427817 1.9423472 -0.79538092 -2309.7139 0 1399600 -2309.7139 -2309.7139 -0.34143885 -0.02130347 -0.73943223 -0.26358086 -2309.7139 0 1399700 -2309.7139 -2309.7139 0.67332014 0.15229041 0.97657822 0.89109179 -2309.7139 0 1399800 -2309.7139 -2309.7139 -0.1560345 0.32966472 -0.5318423 -0.26592592 -2309.7139 0 1399888 -2309.7139 -2309.7139 0.029961358 0.051434549 0.049448162 -0.010998637 -2309.7139 0 Loop time of 0.892985 on 1 procs for 609 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.70995627 -2309.71389653 -2309.71389653 Force two-norm initial, final = 3.80138 9.33232e-05 Force max component initial, final = 3.62361 5.57164e-05 Final line search alpha, max atom move = 1 5.57164e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66685 | 0.66685 | 0.66685 | 0.0 | 74.68 Neigh | 0.11485 | 0.11485 | 0.11485 | 0.0 | 12.86 Comm | 0.035088 | 0.035088 | 0.035088 | 0.0 | 3.93 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.06 Other | | 0.07555 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399888 -2310.1015 -2310.1015 -1905.2093 712.25806 -439.1727 -5988.7132 -2310.1015 0 1399900 -2310.1118 -2310.1118 -286.93707 -74.791053 -295.16007 -490.86009 -2310.1118 0 1400000 -2310.1143 -2310.1143 3.4084636 -20.521978 3.5752092 27.172159 -2310.1143 0 1400100 -2310.1143 -2310.1143 -18.932899 -41.834365 10.490064 -25.454397 -2310.1143 0 1400200 -2310.1143 -2310.1143 -8.8337029 -12.263731 14.774566 -29.011944 -2310.1143 0 1400300 -2310.1143 -2310.1143 2.526853 2.7879054 2.8183896 1.9742639 -2310.1143 0 1400400 -2310.1143 -2310.1143 0.059049967 0.11219231 0.05105053 0.01390706 -2310.1143 0 1400500 -2310.1143 -2310.1143 0.0057352637 0.016443327 0.10163486 -0.1008724 -2310.1143 0 1400600 -2310.1143 -2310.1143 9.69389e-07 0.00013099536 -0.00018420615 5.6118964e-05 -2310.1143 0 1400700 -2310.1143 -2310.1143 -3.47084e-07 -8.5595796e-07 -5.009118e-07 3.1561778e-07 -2310.1143 0 1400772 -2310.1143 -2310.1143 3.6390981e-07 7.0436185e-07 4.0810842e-07 -2.074085e-08 -2310.1143 0 Loop time of 1.3141 on 1 procs for 884 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.10152481 -2310.1143374 -2310.1143374 Force two-norm initial, final = 6.79036 9.07302e-10 Force max component initial, final = 6.48734 7.62875e-10 Final line search alpha, max atom move = 1 7.62875e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96686 | 0.96686 | 0.96686 | 0.0 | 73.58 Neigh | 0.18496 | 0.18496 | 0.18496 | 0.0 | 14.08 Comm | 0.051901 | 0.051901 | 0.051901 | 0.0 | 3.95 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.06 Other | | 0.1094 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59614 ave 59614 max 59614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59614 Ave neighs/atom = 513.914 Neighbor list builds = 206 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400772 -2310.6694 -2310.6694 -2796.5637 901.85736 -690.23486 -8601.3136 -2310.6694 0 1400800 -2310.6927 -2310.6927 44.641963 952.43873 -1071.8175 253.30468 -2310.6927 0 1400900 -2310.6959 -2310.6959 -172.44206 -204.22719 -476.88298 163.78397 -2310.6959 0 1401000 -2310.6961 -2310.6961 -39.062236 -56.852994 -40.034389 -20.299326 -2310.6961 0 1401100 -2310.6961 -2310.6961 -1.5851737 1.8250137 -4.5348278 -2.045707 -2310.6961 0 1401200 -2310.6961 -2310.6961 -0.0044580415 -0.40669746 -0.77443747 1.1677608 -2310.6961 0 1401300 -2310.6961 -2310.6961 0.12462678 0.46209742 -0.23038791 0.14217084 -2310.6961 0 1401400 -2310.6961 -2310.6961 -0.018770835 0.037727358 0.0019332201 -0.095973083 -2310.6961 0 1401500 -2310.6961 -2310.6961 0.00039036791 -0.00094746695 0.0012856116 0.0008329591 -2310.6961 0 1401600 -2310.6961 -2310.6961 4.2666775e-05 1.4727753e-05 -3.8042159e-05 0.00015131473 -2310.6961 0 1401700 -2310.6961 -2310.6961 -1.3212985e-06 1.6758663e-06 -1.3176466e-05 7.536704e-06 -2310.6961 0 1401757 -2310.6961 -2310.6961 -1.3341643e-08 -2.3425499e-08 -2.6525227e-08 9.9257973e-09 -2310.6961 0 Loop time of 1.45982 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 = -2310.66938624 -2310.69606624 -2310.69606624 Force two-norm initial, final = 9.73942 8.90322e-11 Force max component initial, final = 9.31601 2.87234e-11 Final line search alpha, max atom move = 1 2.87234e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0782 | 1.0782 | 1.0782 | 0.0 | 73.86 Neigh | 0.20128 | 0.20128 | 0.20128 | 0.0 | 13.79 Comm | 0.057597 | 0.057597 | 0.057597 | 0.0 | 3.95 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.06 Other | | 0.1217 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 224 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401757 -2311.416 -2311.416 -3573.0808 1124.3923 -818.44706 -11025.187 -2311.416 0 1401800 -2311.4577 -2311.4577 -772.4021 -1096.2539 -667.87923 -553.07318 -2311.4577 0 1401900 -2311.4608 -2311.4608 12.722636 -26.559907 142.50425 -77.776436 -2311.4608 0 1402000 -2311.4609 -2311.4609 -8.0943833 -18.067687 3.2289266 -9.444389 -2311.4609 0 1402100 -2311.4609 -2311.4609 1.5740878 0.85447754 7.3722319 -3.5044462 -2311.4609 0 1402200 -2311.4609 -2311.4609 4.7018639 2.897289 7.232482 3.9758208 -2311.4609 0 1402300 -2311.4609 -2311.4609 0.67131564 -0.30173834 2.4366035 -0.12091825 -2311.4609 0 1402400 -2311.4609 -2311.4609 -0.0042560145 -0.010411832 0.030980848 -0.03333706 -2311.4609 0 1402500 -2311.4609 -2311.4609 0.013874223 0.014272436 -0.0021445453 0.029494779 -2311.4609 0 1402573 -2311.4609 -2311.4609 -5.3696294e-07 6.6387753e-07 -2.9473982e-07 -1.9800265e-06 -2311.4609 0 Loop time of 1.2869 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 = -2311.41598975 -2311.46089218 -2311.46089218 Force two-norm initial, final = 12.4784 2.05111e-08 Force max component initial, final = 11.9386 4.91742e-09 Final line search alpha, max atom move = 1 4.91742e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89514 | 0.89514 | 0.89514 | 0.0 | 69.56 Neigh | 0.23656 | 0.23656 | 0.23656 | 0.0 | 18.38 Comm | 0.052658 | 0.052658 | 0.052658 | 0.0 | 4.09 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.05 Other | | 0.1017 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 262 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402573 -2312.3403 -2312.3403 -4320.4374 1255.0642 -1026.0864 -13190.29 -2312.3403 0 1402600 -2312.3982 -2312.3982 -1680.8492 -302.60692 -1268.653 -3471.2878 -2312.3982 0 1402700 -2312.4062 -2312.4062 -802.11735 -227.15265 -1435.867 -743.33244 -2312.4062 0 1402800 -2312.4064 -2312.4064 6.0250153 -3.3122097 10.209833 11.177423 -2312.4064 0 1402900 -2312.4064 -2312.4064 3.4679766 5.3238172 4.8348122 0.24530044 -2312.4064 0 1403000 -2312.4064 -2312.4064 -0.25562058 2.5546689 -2.1310993 -1.1904313 -2312.4064 0 1403100 -2312.4064 -2312.4064 0.63356627 1.4935755 -0.41542027 0.82254356 -2312.4064 0 1403200 -2312.4064 -2312.4064 0.28689498 0.21168256 0.42083222 0.22817015 -2312.4064 0 1403222 -2312.4064 -2312.4064 0.053318273 0.027606243 0.058674344 0.073674231 -2312.4064 0 Loop time of 1.02945 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 = -2312.34032477 -2312.40643017 -2312.40643017 Force two-norm initial, final = 14.9328 0.0001846 Force max component initial, final = 14.2789 7.97555e-05 Final line search alpha, max atom move = 1 7.97555e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71351 | 0.71351 | 0.71351 | 0.0 | 69.31 Neigh | 0.19219 | 0.19219 | 0.19219 | 0.0 | 18.67 Comm | 0.042094 | 0.042094 | 0.042094 | 0.0 | 4.09 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.06 Other | | 0.08092 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 214 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403222 -2313.4303 -2313.4303 -4925.3373 1426.1534 -1146.8444 -15055.321 -2313.4303 0 1403300 -2313.5173 -2313.5173 -391.78949 -515.74232 -266.6396 -392.98654 -2313.5173 0 1403400 -2313.5188 -2313.5188 4.4585891 17.240652 -38.096409 34.231525 -2313.5188 0 1403500 -2313.5188 -2313.5188 -1.7857227 -11.241915 1.4053735 4.4793733 -2313.5188 0 1403600 -2313.5188 -2313.5188 -10.578916 4.0144662 -28.175759 -7.575455 -2313.5188 0 1403700 -2313.5188 -2313.5188 -2.1288401 1.8079979 -3.6846276 -4.5098906 -2313.5188 0 1403800 -2313.5188 -2313.5188 -0.053709392 0.1739385 -0.23547338 -0.099593296 -2313.5188 0 1403900 -2313.5188 -2313.5188 0.55695286 1.5481113 0.14366731 -0.020919993 -2313.5188 0 1404000 -2313.5188 -2313.5188 0.74253639 0.92069107 0.92172029 0.3851978 -2313.5188 0 1404100 -2313.5188 -2313.5188 0.08900347 0.084383997 0.056932829 0.12569359 -2313.5188 0 1404200 -2313.5188 -2313.5188 5.4914917e-05 0.0002771175 -0.00045871772 0.00034634497 -2313.5188 0 1404300 -2313.5188 -2313.5188 1.0161901e-06 6.950147e-07 1.7035216e-06 6.5003407e-07 -2313.5188 0 1404335 -2313.5188 -2313.5188 3.586183e-06 2.1623979e-06 5.0372544e-06 3.5588966e-06 -2313.5188 0 Loop time of 1.6535 on 1 procs for 1113 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.43029269 -2313.51879801 -2313.51879801 Force two-norm initial, final = 17.0509 7.39999e-09 Force max component initial, final = 16.2921 5.44917e-09 Final line search alpha, max atom move = 1 5.44917e-09 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2176 | 1.2176 | 1.2176 | 0.0 | 73.64 Neigh | 0.22926 | 0.22926 | 0.22926 | 0.0 | 13.87 Comm | 0.066138 | 0.066138 | 0.066138 | 0.0 | 4.00 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.06 Other | | 0.1394 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 254 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404335 -2314.6589 -2314.6589 -5460.5218 1433.4056 -1239.3135 -16575.658 -2314.6589 0 1404400 -2314.7621 -2314.7621 -604.05847 -1003.3831 -212.60073 -596.19159 -2314.7621 0 1404500 -2314.7669 -2314.7669 16.165979 -9.1978131 18.284397 39.411354 -2314.7669 0 1404600 -2314.7671 -2314.7671 66.421488 134.80462 4.395393 60.064448 -2314.7671 0 1404700 -2314.7671 -2314.7671 34.824069 74.886056 62.293368 -32.707216 -2314.7671 0 1404790 -2314.7671 -2314.7671 0.27564587 0.089347897 0.11892817 0.61866155 -2314.7671 0 Loop time of 0.825632 on 1 procs for 455 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.65885046 -2314.76711629 -2314.76711629 Force two-norm initial, final = 18.755 0.00110771 Force max component initial, final = 17.9302 0.000669246 Final line search alpha, max atom move = 1 0.000669246 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49923 | 0.49923 | 0.49923 | 0.0 | 60.47 Neigh | 0.23098 | 0.23098 | 0.23098 | 0.0 | 27.98 Comm | 0.036953 | 0.036953 | 0.036953 | 0.0 | 4.48 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.05 Other | | 0.05801 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 256 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404790 -2315.9703 -2315.9703 -5656.864 1361.607 -1331.4475 -17000.752 -2315.9703 0 1404800 -2316.0611 -2316.0611 4073.2742 -2047.8421 4985.7822 9281.8823 -2316.0611 0 1404900 -2316.086 -2316.086 -268.05931 -715.50573 -272.66003 183.98785 -2316.086 0 1405000 -2316.0877 -2316.0877 -25.70438 9.9454147 -60.493454 -26.565102 -2316.0877 0 1405100 -2316.0878 -2316.0878 -39.092499 -63.219846 -12.716136 -41.341516 -2316.0878 0 1405200 -2316.0878 -2316.0878 -1.0118394 -2.6819306 0.37646244 -0.73005003 -2316.0878 0 1405300 -2316.0878 -2316.0878 -0.8582491 -1.3678259 -0.51702142 -0.68989996 -2316.0878 0 1405400 -2316.0878 -2316.0878 0.78473111 0.24146356 0.67539996 1.4373298 -2316.0878 0 1405500 -2316.0878 -2316.0878 -0.19456888 -0.36975333 0.066333712 -0.28028703 -2316.0878 0 1405600 -2316.0878 -2316.0878 -0.20368161 -0.25246388 -0.22703331 -0.13154764 -2316.0878 0 1405700 -2316.0878 -2316.0878 -0.055877057 -0.14526995 0.027340406 -0.049701625 -2316.0878 0 1405800 -2316.0878 -2316.0878 -0.053891077 -0.063732561 -0.066065892 -0.031874777 -2316.0878 0 1405900 -2316.0878 -2316.0878 -0.0083683305 -0.034134412 0.066555435 -0.057526015 -2316.0878 0 1405961 -2316.0878 -2316.0878 0.0032745564 0.0024143681 0.0029026408 0.0045066604 -2316.0878 0 Loop time of 1.73496 on 1 procs for 1171 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.97034557 -2316.08778898 -2316.08778898 Force two-norm initial, final = 19.2508 6.3737e-06 Force max component initial, final = 18.3821 4.87312e-06 Final line search alpha, max atom move = 1 4.87312e-06 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2664 | 1.2664 | 1.2664 | 0.0 | 72.99 Neigh | 0.25014 | 0.25014 | 0.25014 | 0.0 | 14.42 Comm | 0.070389 | 0.070389 | 0.070389 | 0.0 | 4.06 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.06 Other | | 0.1468 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 280 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405961 -2317.2585 -2317.2585 -5419.5049 1217.4197 -1329.8524 -16146.082 -2317.2585 0 1406000 -2317.358 -2317.358 -523.51665 565.96093 -1719.0139 -417.49697 -2317.358 0 1406100 -2317.3662 -2317.3662 -87.307028 -17.324061 -178.05309 -66.543936 -2317.3662 0 1406200 -2317.3663 -2317.3663 -4.1415689 37.060701 12.400604 -61.886012 -2317.3663 0 1406300 -2317.3663 -2317.3663 2.3310433 8.246537 -0.42895722 -0.82445 -2317.3663 0 1406400 -2317.3663 -2317.3663 -0.10003216 -0.24764396 -0.054380581 0.0019280578 -2317.3663 0 1406500 -2317.3663 -2317.3663 0.021949706 0.21591206 -0.19329828 0.043235337 -2317.3663 0 1406600 -2317.3663 -2317.3663 -0.17124526 -0.25048335 -0.071187129 -0.1920653 -2317.3663 0 1406700 -2317.3663 -2317.3663 0.019270021 0.038826523 0.017792268 0.001191273 -2317.3663 0 1406800 -2317.3663 -2317.3663 0.0031648669 -0.0014118315 0.019412965 -0.0085065329 -2317.3663 0 1406900 -2317.3663 -2317.3663 0.001447717 -0.005175515 0.0016987446 0.0078199215 -2317.3663 0 1407000 -2317.3663 -2317.3663 0.0003457415 0.00071627057 -0.00043989526 0.00076084918 -2317.3663 0 1407100 -2317.3663 -2317.3663 1.229645e-07 2.4391853e-07 1.6879643e-07 -4.3821473e-08 -2317.3663 0 1407196 -2317.3663 -2317.3663 -5.0316412e-08 1.4267945e-08 -1.1403576e-07 -5.1181421e-08 -2317.3663 0 Loop time of 1.74393 on 1 procs for 1235 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.25846303 -2317.3662709 -2317.3662709 Force two-norm initial, final = 18.2957 1.54002e-10 Force max component initial, final = 17.4504 1.23207e-10 Final line search alpha, max atom move = 1 1.23207e-10 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3492 | 1.3492 | 1.3492 | 0.0 | 77.36 Neigh | 0.17174 | 0.17174 | 0.17174 | 0.0 | 9.85 Comm | 0.067176 | 0.067176 | 0.067176 | 0.0 | 3.85 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.06 Other | | 0.1545 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 189 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407196 -2318.3569 -2318.3569 -4599.9789 847.63685 -1091.3237 -13556.25 -2318.3569 0 1407200 -2318.4006 -2318.4006 1669.1593 3480.4113 9737.5455 -8210.479 -2318.4006 0 1407300 -2318.4307 -2318.4307 312.68291 40.329156 612.46615 285.25342 -2318.4307 0 1407400 -2318.4314 -2318.4314 -20.581836 -13.793587 -30.614861 -17.337061 -2318.4314 0 1407500 -2318.4314 -2318.4314 -0.91248552 -15.893884 -10.912577 24.069004 -2318.4314 0 1407600 -2318.4314 -2318.4314 -3.9270168 -0.61238778 -2.0273242 -9.1413383 -2318.4314 0 1407700 -2318.4314 -2318.4314 -0.44247834 -0.35387437 -0.48330843 -0.49025222 -2318.4314 0 1407800 -2318.4314 -2318.4314 -0.033991108 -0.24680506 0.068209634 0.076622104 -2318.4314 0 1407900 -2318.4314 -2318.4314 -0.031743098 0.0025223952 0.49993378 -0.59768547 -2318.4314 0 1408000 -2318.4314 -2318.4314 0.0044652012 0.0073588063 0.0011177487 0.0049190485 -2318.4314 0 1408100 -2318.4314 -2318.4314 -4.0387629e-05 -0.00011855599 -1.7222909e-05 1.4616015e-05 -2318.4314 0 1408200 -2318.4314 -2318.4314 -4.5753996e-07 6.1625582e-07 -7.9781175e-07 -1.1910639e-06 -2318.4314 0 1408300 -2318.4314 -2318.4314 -8.6060614e-07 -8.6134629e-07 -3.3241874e-07 -1.3880534e-06 -2318.4314 0 1408338 -2318.4314 -2318.4314 -6.4507795e-08 -1.7260894e-08 -8.7540592e-08 -8.8721897e-08 -2318.4314 0 Loop time of 1.63551 on 1 procs for 1142 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.35685152 -2318.43144679 -2318.43144679 Force two-norm initial, final = 15.3415 1.50218e-10 Force max component initial, final = 14.6454 9.58571e-11 Final line search alpha, max atom move = 1 9.58571e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2413 | 1.2413 | 1.2413 | 0.0 | 75.90 Neigh | 0.18747 | 0.18747 | 0.18747 | 0.0 | 11.46 Comm | 0.063687 | 0.063687 | 0.063687 | 0.0 | 3.89 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.06 Other | | 0.1419 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 210 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408338 -2319.0514 -2319.0514 -2835.7311 410.46147 -623.64993 -8294.0048 -2319.0514 0 1408400 -2319.0781 -2319.0781 1.25054 264.96881 -589.54189 328.32469 -2319.0781 0 1408500 -2319.0791 -2319.0791 22.445383 69.67184 35.26408 -37.599771 -2319.0791 0 1408600 -2319.0791 -2319.0791 3.4055372 6.4665979 19.941398 -16.191385 -2319.0791 0 1408700 -2319.0791 -2319.0791 -1.4277797 -0.65552228 -2.5085535 -1.1192633 -2319.0791 0 1408800 -2319.0791 -2319.0791 -0.89807381 -1.8648516 0.15911687 -0.98848672 -2319.0791 0 1408900 -2319.0791 -2319.0791 -0.046068178 0.013336599 -0.071131323 -0.08040981 -2319.0791 0 1409000 -2319.0791 -2319.0791 -0.006293292 0.00053672481 -0.014657222 -0.0047593791 -2319.0791 0 1409100 -2319.0791 -2319.0791 -2.5180574e-08 -5.0779497e-07 -1.5643336e-06 1.9965868e-06 -2319.0791 0 1409137 -2319.0791 -2319.0791 -6.4423383e-07 -1.2916546e-07 -2.1394975e-06 3.3596151e-07 -2319.0791 0 Loop time of 1.21452 on 1 procs for 799 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.05138006 -2319.07914685 -2319.07914685 Force two-norm initial, final = 9.38663 2.69812e-09 Force max component initial, final = 8.95746 2.31028e-09 Final line search alpha, max atom move = 1 2.31028e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86786 | 0.86786 | 0.86786 | 0.0 | 71.46 Neigh | 0.19744 | 0.19744 | 0.19744 | 0.0 | 16.26 Comm | 0.049417 | 0.049417 | 0.049417 | 0.0 | 4.07 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.05 Other | | 0.09901 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 220 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409137 -2319.1533 -2319.1533 -312.52795 -47.458269 80.095485 -970.22107 -2319.1533 0 1409200 -2319.1536 -2319.1536 -37.090381 -1.3351085 -53.137305 -56.798731 -2319.1536 0 1409300 -2319.1536 -2319.1536 -1.1435437 -0.19205207 -1.9571753 -1.2814037 -2319.1536 0 1409400 -2319.1536 -2319.1536 0.13781144 0.91836889 -0.6112506 0.10631602 -2319.1536 0 1409500 -2319.1536 -2319.1536 0.0070408891 0.0022679876 0.0070320748 0.011822605 -2319.1536 0 1409600 -2319.1536 -2319.1536 0.00021980592 5.9783757e-05 -1.7272351e-05 0.00061690636 -2319.1536 0 1409700 -2319.1536 -2319.1536 6.13072e-06 1.3075266e-05 9.3914476e-07 4.3777491e-06 -2319.1536 0 1409800 -2319.1536 -2319.1536 -5.9541432e-08 -1.0235718e-07 -9.7880344e-08 2.1613226e-08 -2319.1536 0 1409808 -2319.1536 -2319.1536 -5.4155407e-07 -3.0337291e-06 -3.4356775e-07 1.7526346e-06 -2319.1536 0 Loop time of 0.938534 on 1 procs for 671 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.15326685 -2319.15364386 -2319.15364386 Force two-norm initial, final = 1.10124 3.83179e-09 Force max component initial, final = 1.04763 3.27569e-09 Final line search alpha, max atom move = 1 3.27569e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72829 | 0.72829 | 0.72829 | 0.0 | 77.60 Neigh | 0.08991 | 0.08991 | 0.08991 | 0.0 | 9.58 Comm | 0.03622 | 0.03622 | 0.03622 | 0.0 | 3.86 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.06 Other | | 0.08337 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409808 -2318.6212 -2318.6212 2400.7896 -648.59235 805.07021 7045.8911 -2318.6212 0 1409900 -2318.6392 -2318.6392 -59.37989 -129.53713 -247.70999 199.10745 -2318.6392 0 1410000 -2318.6395 -2318.6395 -6.9647683 -8.1612867 -12.557559 -0.17545969 -2318.6395 0 1410100 -2318.6395 -2318.6395 0.3055095 0.20227662 -1.4249318 2.1391837 -2318.6395 0 1410200 -2318.6395 -2318.6395 0.24466269 0.43162351 -1.785399 2.0877635 -2318.6395 0 1410300 -2318.6395 -2318.6395 -0.013114608 0.016695888 -0.016786082 -0.039253629 -2318.6395 0 1410369 -2318.6395 -2318.6395 0.00029282455 -0.00061260721 0.0010901243 0.00040095657 -2318.6395 0 Loop time of 0.864632 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.62117957 -2318.63948392 -2318.63948392 Force two-norm initial, final = 8.02397 1.64205e-06 Force max component initial, final = 7.6079 1.17721e-06 Final line search alpha, max atom move = 1 1.17721e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6114 | 0.6114 | 0.6114 | 0.0 | 70.71 Neigh | 0.14749 | 0.14749 | 0.14749 | 0.0 | 17.06 Comm | 0.035262 | 0.035262 | 0.035262 | 0.0 | 4.08 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.06 Other | | 0.06989 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 164 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410369 -2317.6044 -2317.6044 4592.8913 -1324.0094 1387.9143 13714.769 -2317.6044 0 1410400 -2317.666 -2317.666 1035.4484 -134.4778 1163.1362 2077.6868 -2317.666 0 1410500 -2317.6709 -2317.6709 -70.629822 -82.391795 -91.973513 -37.524158 -2317.6709 0 1410600 -2317.6712 -2317.6712 -62.202687 -63.059674 -60.405499 -63.142889 -2317.6712 0 1410700 -2317.6712 -2317.6712 -6.9056365 0.21269371 -8.9927709 -11.936832 -2317.6712 0 1410800 -2317.6712 -2317.6712 -0.25229159 -1.1250486 -1.4192437 1.7874175 -2317.6712 0 1410900 -2317.6712 -2317.6712 0.14397931 -0.15796292 0.43446466 0.15543619 -2317.6712 0 1411000 -2317.6712 -2317.6712 -0.071294504 -0.3199419 0.25891874 -0.15286035 -2317.6712 0 1411053 -2317.6712 -2317.6712 -0.5395195 -0.62238713 -0.74272112 -0.25345024 -2317.6712 0 Loop time of 1.11115 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.60438924 -2317.67119216 -2317.67119216 Force two-norm initial, final = 15.6109 0.00110398 Force max component initial, final = 14.8109 0.000802263 Final line search alpha, max atom move = 1 0.000802263 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74368 | 0.74368 | 0.74368 | 0.0 | 66.93 Neigh | 0.233 | 0.233 | 0.233 | 0.0 | 20.97 Comm | 0.047421 | 0.047421 | 0.047421 | 0.0 | 4.27 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.05 Other | | 0.08634 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 259 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411053 -2316.3422 -2316.3422 6066.7826 -1568.4841 1747.235 18021.597 -2316.3422 0 1411100 -2316.4472 -2316.4472 186.10068 327.6746 463.31501 -232.68757 -2316.4472 0 1411200 -2316.4515 -2316.4515 32.522826 -139.67302 131.50532 105.73618 -2316.4515 0 1411300 -2316.4516 -2316.4516 -41.901291 -15.328342 -91.948817 -18.426716 -2316.4516 0 1411400 -2316.4516 -2316.4516 -58.750647 -86.715646 -13.590776 -75.945518 -2316.4516 0 1411500 -2316.4516 -2316.4516 -13.983596 -6.003457 -15.177199 -20.770132 -2316.4516 0 1411600 -2316.4516 -2316.4516 -0.15567851 -0.2771325 -0.074323187 -0.11557984 -2316.4516 0 1411700 -2316.4516 -2316.4516 -0.0029547413 -0.0025827124 -0.0026487627 -0.0036327487 -2316.4516 0 1411766 -2316.4516 -2316.4516 6.4530838e-06 0.00014670146 -0.00030627761 0.0001789354 -2316.4516 0 Loop time of 1.13545 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.34217095 -2316.45156731 -2316.45156731 Force two-norm initial, final = 20.4708 4.18124e-07 Force max component initial, final = 19.4677 3.30956e-07 Final line search alpha, max atom move = 1 3.30956e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77693 | 0.77693 | 0.77693 | 0.0 | 68.42 Neigh | 0.21942 | 0.21942 | 0.21942 | 0.0 | 19.32 Comm | 0.047868 | 0.047868 | 0.047868 | 0.0 | 4.22 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.05 Other | | 0.0905 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 244 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411766 -2315.034 -2315.034 6540.4404 -1849.3686 1878.2616 19592.428 -2315.034 0 1411800 -2315.1528 -2315.1528 -1004.4883 -1500.6086 -70.986815 -1441.8695 -2315.1528 0 1411900 -2315.1593 -2315.1593 -70.462276 -108.19178 -85.186325 -18.008718 -2315.1593 0 1412000 -2315.1594 -2315.1594 -6.0102978 -8.9743434 4.5686317 -13.625182 -2315.1594 0 1412100 -2315.1594 -2315.1594 -1.2653089 -2.0988073 -0.7574638 -0.93965565 -2315.1594 0 1412200 -2315.1594 -2315.1594 1.1389412 1.5985721 -3.0851301 4.9033816 -2315.1594 0 1412300 -2315.1594 -2315.1594 1.4181033 2.0223925 3.5145605 -1.2826431 -2315.1594 0 1412400 -2315.1594 -2315.1594 -0.22681566 -0.42543099 -0.037977492 -0.21703851 -2315.1594 0 1412500 -2315.1594 -2315.1594 -0.02423432 0.027606307 0.037312396 -0.13762166 -2315.1594 0 1412600 -2315.1594 -2315.1594 0.0084391782 0.054650113 0.01642326 -0.045755838 -2315.1594 0 1412700 -2315.1594 -2315.1594 -0.0035439952 -0.0045955942 -0.013871394 0.0078350025 -2315.1594 0 1412800 -2315.1594 -2315.1594 -0.0022764247 -0.0050209453 -0.0026053336 0.00079700488 -2315.1594 0 1412900 -2315.1594 -2315.1594 -4.8875396e-08 -1.6929838e-07 1.1188376e-07 -8.9211567e-08 -2315.1594 0 1412923 -2315.1594 -2315.1594 1.3408144e-08 3.3952232e-08 -1.5346498e-08 2.1618698e-08 -2315.1594 0 Loop time of 1.72319 on 1 procs for 1157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.03395317 -2315.15939793 -2315.15939793 Force two-norm initial, final = 22.2548 3.0948e-10 Force max component initial, final = 21.1726 8.48241e-11 Final line search alpha, max atom move = 1 8.48241e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2702 | 1.2702 | 1.2702 | 0.0 | 73.71 Neigh | 0.23803 | 0.23803 | 0.23803 | 0.0 | 13.81 Comm | 0.068495 | 0.068495 | 0.068495 | 0.0 | 3.97 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.06 Other | | 0.1452 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 265 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412923 -2315.8815 -2315.8815 -3429.7257 -712.64876 531.39428 -10107.923 -2315.8815 0 1413000 -2315.9197 -2315.9197 -23.219136 35.906522 -43.957371 -61.606559 -2315.9197 0 1413100 -2315.9209 -2315.9209 3.926196 8.8030881 5.4455908 -2.470091 -2315.9209 0 1413200 -2315.921 -2315.921 -1.3095073 -2.4778638 -4.6075302 3.156872 -2315.921 0 1413300 -2315.921 -2315.921 2.56828 1.3021346 3.4642741 2.9384312 -2315.921 0 1413400 -2315.921 -2315.921 -0.01345596 0.071412235 -0.12246041 0.01068029 -2315.921 0 1413500 -2315.921 -2315.921 -3.8047981e-05 0.004986238 0.0034457684 -0.0085461503 -2315.921 0 1413600 -2315.921 -2315.921 -9.566331e-06 0.00081006843 -0.00069580455 -0.00014296287 -2315.921 0 1413695 -2315.921 -2315.921 -2.6578795e-07 -2.4516322e-07 1.011004e-07 -6.5330102e-07 -2315.921 0 Loop time of 1.21247 on 1 procs for 772 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.88148312 -2315.92095984 -2315.92095984 Force two-norm initial, final = 11.4215 1.3884e-09 Force max component initial, final = 10.9277 7.06309e-10 Final line search alpha, max atom move = 1 7.06309e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8579 | 0.8579 | 0.8579 | 0.0 | 70.76 Neigh | 0.2043 | 0.2043 | 0.2043 | 0.0 | 16.85 Comm | 0.049651 | 0.049651 | 0.049651 | 0.0 | 4.10 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.05 Other | | 0.09981 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 214 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413695 -2314.6003 -2314.6003 6093.2984 -2151.463 2088.499 18342.859 -2314.6003 0 1413700 -2314.6691 -2314.6691 -12386.535 -13303.072 -8745.4235 -15111.11 -2314.6691 0 1413800 -2314.7105 -2314.7105 -5.1317513 -7.0417618 -74.092599 65.739107 -2314.7105 0 1413900 -2314.7106 -2314.7106 -9.1686169 -12.207676 -2.8775268 -12.420648 -2314.7106 0 1414000 -2314.7106 -2314.7106 -8.6569197 1.7970778 -9.272706 -18.495131 -2314.7106 0 1414100 -2314.7107 -2314.7107 25.048263 44.292879 34.640964 -3.7890528 -2314.7107 0 1414200 -2314.7107 -2314.7107 -0.21367456 -0.30590619 -0.48911455 0.15399708 -2314.7107 0 1414300 -2314.7107 -2314.7107 0.045085628 0.022151944 0.05115895 0.06194599 -2314.7107 0 1414400 -2314.7107 -2314.7107 -0.00092398689 -0.00087840996 -0.0011262627 -0.00076728804 -2314.7107 0 1414500 -2314.7107 -2314.7107 8.3509005e-06 5.1205768e-06 6.889873e-06 1.3042252e-05 -2314.7107 0 1414600 -2314.7107 -2314.7107 2.6424159e-07 3.4843104e-08 3.3939193e-07 4.1848974e-07 -2314.7107 0 1414601 -2314.7107 -2314.7107 -3.8041055e-08 -1.2475341e-07 8.5198858e-09 2.1103558e-09 -2314.7107 0 Loop time of 1.37338 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.60031949 -2314.71065179 -2314.71065179 Force two-norm initial, final = 20.9164 1.66628e-10 Force max component initial, final = 19.8256 1.34908e-10 Final line search alpha, max atom move = 1 1.34908e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99485 | 0.99485 | 0.99485 | 0.0 | 72.44 Neigh | 0.20822 | 0.20822 | 0.20822 | 0.0 | 15.16 Comm | 0.055215 | 0.055215 | 0.055215 | 0.0 | 4.02 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.06 Other | | 0.1141 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 231 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414601 -2313.5117 -2313.5117 5649.066 -1958.3781 1854.7375 17050.838 -2313.5117 0 1414700 -2313.6041 -2313.6041 -25.340331 -82.657204 46.043461 -39.40725 -2313.6041 0 1414800 -2313.6058 -2313.6058 -10.191347 -0.37935443 9.0187236 -39.213409 -2313.6058 0 1414900 -2313.6059 -2313.6059 2.6415927 6.7536055 1.0699051 0.10126748 -2313.6059 0 1415000 -2313.6059 -2313.6059 1.0561972 1.2821858 -3.9000082 5.7864141 -2313.6059 0 1415100 -2313.6059 -2313.6059 -0.11482605 0.29486244 -0.88122665 0.24188605 -2313.6059 0 1415200 -2313.6059 -2313.6059 0.0004133746 0.0033339862 -0.0059794986 0.0038856362 -2313.6059 0 1415300 -2313.6059 -2313.6059 0.00010993374 6.2655987e-05 0.00016224816 0.00010489706 -2313.6059 0 1415372 -2313.6059 -2313.6059 1.5005447e-06 -2.47488e-06 1.1800205e-05 -4.823691e-06 -2313.6059 0 Loop time of 1.19877 on 1 procs for 771 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.51171042 -2313.60585325 -2313.60585325 Force two-norm initial, final = 19.4147 1.41707e-08 Force max component initial, final = 18.4366 1.27634e-08 Final line search alpha, max atom move = 1 1.27634e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84539 | 0.84539 | 0.84539 | 0.0 | 70.52 Neigh | 0.20812 | 0.20812 | 0.20812 | 0.0 | 17.36 Comm | 0.048797 | 0.048797 | 0.048797 | 0.0 | 4.07 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.05 Other | | 0.09567 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59659 ave 59659 max 59659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59659 Ave neighs/atom = 514.302 Neighbor list builds = 231 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415372 -2312.5805 -2312.5805 4902.1826 -1702.6625 1550.9843 14858.226 -2312.5805 0 1415400 -2312.6459 -2312.6459 1205.14 282.66322 1575.4828 1757.2739 -2312.6459 0 1415500 -2312.6518 -2312.6518 -35.353893 -110.24369 52.177192 -47.995176 -2312.6518 0 1415600 -2312.6518 -2312.6518 -8.2317822 -9.4447598 -13.190358 -2.0602291 -2312.6518 0 1415700 -2312.6519 -2312.6519 4.0515423 6.0585521 2.5925919 3.5034828 -2312.6519 0 1415800 -2312.6519 -2312.6519 0.08827409 -0.24489006 0.44560468 0.06410765 -2312.6519 0 1415892 -2312.6519 -2312.6519 0.071697138 0.20550268 -0.11304232 0.12263106 -2312.6519 0 Loop time of 0.836402 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 = -2312.5804502 -2312.65185178 -2312.65185178 Force two-norm initial, final = 16.9022 0.000344901 Force max component initial, final = 16.0719 0.000222378 Final line search alpha, max atom move = 1 0.000222378 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57429 | 0.57429 | 0.57429 | 0.0 | 68.66 Neigh | 0.1614 | 0.1614 | 0.1614 | 0.0 | 19.30 Comm | 0.034462 | 0.034462 | 0.034462 | 0.0 | 4.12 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.05 Other | | 0.06569 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 178 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415892 -2311.8239 -2311.8239 4004.0426 -1419.9272 1249.7916 12182.263 -2311.8239 0 1415900 -2311.8561 -2311.8561 -1678.5355 -1171.2891 -3859.7136 -4.6036602 -2311.8561 0 1416000 -2311.8721 -2311.8721 62.371156 85.641736 264.66352 -163.19179 -2311.8721 0 1416100 -2311.8722 -2311.8722 6.1822952 29.647399 -50.931644 39.831131 -2311.8722 0 1416200 -2311.8722 -2311.8722 3.3752579 18.131259 -7.6252005 -0.38028478 -2311.8722 0 1416300 -2311.8723 -2311.8723 0.87444287 3.5166953 -0.99353623 0.10016953 -2311.8723 0 1416400 -2311.8723 -2311.8723 -0.070779897 -0.12762658 -0.22654002 0.14182691 -2311.8723 0 1416494 -2311.8723 -2311.8723 -0.067331624 -0.1842225 -0.053362637 0.035590268 -2311.8723 0 Loop time of 0.992426 on 1 procs for 602 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.82389248 -2311.87225157 -2311.87225157 Force two-norm initial, final = 13.8552 0.00038177 Force max component initial, final = 13.1818 0.000199403 Final line search alpha, max atom move = 1 0.000199403 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66018 | 0.66018 | 0.66018 | 0.0 | 66.52 Neigh | 0.21468 | 0.21468 | 0.21468 | 0.0 | 21.63 Comm | 0.041665 | 0.041665 | 0.041665 | 0.0 | 4.20 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.05 Other | | 0.07525 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 237 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416494 -2311.2459 -2311.2459 3041.2609 -1138.5367 933.06971 9329.2498 -2311.2459 0 1416500 -2311.2646 -2311.2646 -610.76416 -806.76986 491.89413 -1517.4168 -2311.2646 0 1416600 -2311.2745 -2311.2745 -227.47656 55.62131 -333.7172 -404.33377 -2311.2745 0 1416700 -2311.2746 -2311.2746 -5.6316051 -10.741392 -3.6045919 -2.5488317 -2311.2746 0 1416800 -2311.2746 -2311.2746 0.87574822 1.1901291 0.64330711 0.79380845 -2311.2746 0 1416900 -2311.2746 -2311.2746 -1.9534477 -0.8070328 0.5045737 -5.557884 -2311.2746 0 1417000 -2311.2746 -2311.2746 0.65426099 1.0271688 0.47142896 0.46418524 -2311.2746 0 1417100 -2311.2746 -2311.2746 0.47114695 0.065871762 0.12835326 1.2192158 -2311.2746 0 1417200 -2311.2746 -2311.2746 -0.28645806 -0.35629823 -0.27676277 -0.22631319 -2311.2746 0 1417233 -2311.2746 -2311.2746 0.2412521 0.26978722 0.26295284 0.19101624 -2311.2746 0 Loop time of 1.14708 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 = -2311.24593924 -2311.27459775 -2311.27459775 Force two-norm initial, final = 10.6115 0.000472747 Force max component initial, final = 10.0976 0.000292081 Final line search alpha, max atom move = 1 0.000292081 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80909 | 0.80909 | 0.80909 | 0.0 | 70.54 Neigh | 0.19855 | 0.19855 | 0.19855 | 0.0 | 17.31 Comm | 0.046694 | 0.046694 | 0.046694 | 0.0 | 4.07 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.05 Other | | 0.09197 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 220 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 : 1417233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417233 -2310.8482 -2310.8482 2122.157 -859.84356 668.18075 6558.1337 -2310.8482 0 1417300 -2310.8616 -2310.8616 75.312188 82.206883 87.064539 56.665141 -2310.8616 0 1417400 -2310.8621 -2310.8621 -2.1547261 -1.9543417 -5.7789991 1.2691624 -2310.8621 0 1417500 -2310.8621 -2310.8621 10.292608 12.725539 2.6769446 15.475341 -2310.8621 0 1417600 -2310.8621 -2310.8621 0.018003971 0.11803946 -0.18751156 0.12348401 -2310.8621 0 1417700 -2310.8621 -2310.8621 -0.0064299878 -0.019639119 0.014481293 -0.014132138 -2310.8621 0 1417800 -2310.8621 -2310.8621 -3.8073921e-05 -0.00012084261 0.00015265998 -0.00014603913 -2310.8621 0 1417900 -2310.8621 -2310.8621 -5.2085713e-06 1.7363732e-05 -7.2178733e-07 -3.2267658e-05 -2310.8621 0 1417998 -2310.8621 -2310.8621 1.139934e-06 -5.0027202e-07 2.3862875e-06 1.5337865e-06 -2310.8621 0 Loop time of 1.14582 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.84816885 -2310.86208432 -2310.86208432 Force two-norm initial, final = 7.45732 4.40097e-09 Force max component initial, final = 7.09985 2.58377e-09 Final line search alpha, max atom move = 1 2.58377e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84154 | 0.84154 | 0.84154 | 0.0 | 73.44 Neigh | 0.16141 | 0.16141 | 0.16141 | 0.0 | 14.09 Comm | 0.045885 | 0.045885 | 0.045885 | 0.0 | 4.00 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.06 Other | | 0.0962 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 178 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417998 -2310.6295 -2310.6295 1181.5311 -363.48571 349.82282 3558.2563 -2310.6295 0 1418000 -2310.6298 -2310.6298 78.429288 470.44393 349.56892 -584.72498 -2310.6298 0 1418100 -2310.6338 -2310.6338 18.133953 13.873381 35.285702 5.2427762 -2310.6338 0 1418200 -2310.6338 -2310.6338 -10.817415 -10.069427 -13.234039 -9.1487801 -2310.6338 0 1418300 -2310.6338 -2310.6338 -2.0308395 -0.32004631 -7.3340252 1.561553 -2310.6338 0 1418400 -2310.6338 -2310.6338 0.12529738 0.025467543 0.034950355 0.31547425 -2310.6338 0 1418492 -2310.6338 -2310.6338 -0.0025182694 0.12500751 -0.4106807 0.27811838 -2310.6338 0 Loop time of 0.770766 on 1 procs for 494 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.62953594 -2310.63380317 -2310.63380317 Force two-norm initial, final = 4.03624 0.000575783 Force max component initial, final = 3.85279 0.000444711 Final line search alpha, max atom move = 1 0.000444711 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54145 | 0.54145 | 0.54145 | 0.0 | 70.25 Neigh | 0.13457 | 0.13457 | 0.13457 | 0.0 | 17.46 Comm | 0.031849 | 0.031849 | 0.031849 | 0.0 | 4.13 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.05 Other | | 0.06238 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418492 -2310.5882 -2310.5882 246.46028 -94.9717 106.93374 727.41881 -2310.5882 0 1418500 -2310.5883 -2310.5883 -59.998396 -24.403047 -174.1271 18.53496 -2310.5883 0 1418600 -2310.5884 -2310.5884 5.9616107 5.4467674 6.0264701 6.4115946 -2310.5884 0 1418700 -2310.5884 -2310.5884 -0.84379369 -1.4518128 -1.0709184 -0.008649887 -2310.5884 0 1418800 -2310.5884 -2310.5884 -0.059772986 -0.6604358 1.3226558 -0.841539 -2310.5884 0 1418900 -2310.5884 -2310.5884 -0.10495673 -0.42413524 -0.17595598 0.28522104 -2310.5884 0 1419000 -2310.5884 -2310.5884 -0.094384663 -0.10535175 -0.035367385 -0.14243485 -2310.5884 0 1419100 -2310.5884 -2310.5884 -0.02297551 -0.011726484 -0.02062912 -0.036570926 -2310.5884 0 1419130 -2310.5884 -2310.5884 -0.010678392 -0.0012915433 -0.089510672 0.058767039 -2310.5884 0 Loop time of 0.889835 on 1 procs for 638 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.58819585 -2310.58837387 -2310.58837387 Force two-norm initial, final = 0.831224 0.000119275 Force max component initial, final = 0.787701 9.69301e-05 Final line search alpha, max atom move = 1 9.69301e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7108 | 0.7108 | 0.7108 | 0.0 | 79.88 Neigh | 0.065557 | 0.065557 | 0.065557 | 0.0 | 7.37 Comm | 0.033206 | 0.033206 | 0.033206 | 0.0 | 3.73 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.06 Other | | 0.07961 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59535 ave 59535 max 59535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59535 Ave neighs/atom = 513.233 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 : 1419130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419130 -2310.7244 -2310.7244 -700.3786 236.69746 -213.96534 -2123.8679 -2310.7244 0 1419200 -2310.7258 -2310.7258 -8.873053 -16.60016 7.2540458 -17.273045 -2310.7258 0 1419300 -2310.7259 -2310.7259 -5.0097039 -0.39528682 -7.4559663 -7.1778586 -2310.7259 0 1419400 -2310.7259 -2310.7259 1.8402888 1.6455021 2.4077106 1.4676538 -2310.7259 0 1419500 -2310.7259 -2310.7259 0.086298294 0.65066655 -0.58355549 0.19178382 -2310.7259 0 1419600 -2310.7259 -2310.7259 -0.14849008 -0.13173968 -0.088160699 -0.22556985 -2310.7259 0 1419639 -2310.7259 -2310.7259 0.035531186 0.19774028 0.047378822 -0.13852555 -2310.7259 0 Loop time of 0.75895 on 1 procs for 509 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.72435925 -2310.72586985 -2310.72586985 Force two-norm initial, final = 2.40652 0.000384537 Force max component initial, final = 2.29992 0.000214118 Final line search alpha, max atom move = 1 0.000214118 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57116 | 0.57116 | 0.57116 | 0.0 | 75.26 Neigh | 0.093195 | 0.093195 | 0.093195 | 0.0 | 12.28 Comm | 0.029513 | 0.029513 | 0.029513 | 0.0 | 3.89 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.06 Other | | 0.06457 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419639 -2311.0391 -2311.0391 -1502.5795 697.44125 -476.38135 -4728.7985 -2311.0391 0 1419700 -2311.0466 -2311.0466 0.53873479 -56.972192 15.251277 43.337119 -2311.0466 0 1419800 -2311.0471 -2311.0471 12.479604 44.522922 16.976518 -24.060628 -2311.0471 0 1419900 -2311.0471 -2311.0471 0.06191995 0.4588614 0.097526276 -0.37062783 -2311.0471 0 1420000 -2311.0471 -2311.0471 -1.1828032 -2.0964152 1.5765449 -3.0285393 -2311.0471 0 1420100 -2311.0471 -2311.0471 -0.022391557 -0.19233445 -0.0078261376 0.13298592 -2311.0471 0 1420200 -2311.0471 -2311.0471 -0.11153884 -0.038914586 -0.06522036 -0.23048156 -2311.0471 0 1420300 -2311.0471 -2311.0471 -0.0016031868 -0.0022793834 -0.003760721 0.0012305439 -2311.0471 0 1420400 -2311.0471 -2311.0471 2.0071954e-06 1.9922866e-06 1.04939e-06 2.9799098e-06 -2311.0471 0 1420483 -2311.0471 -2311.0471 4.0084002e-07 6.2322997e-07 1.1401715e-07 4.6527294e-07 -2311.0471 0 Loop time of 1.21558 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.03914271 -2311.04709129 -2311.04709129 Force two-norm initial, final = 5.39256 8.57775e-10 Force max component initial, final = 5.12049 6.7476e-10 Final line search alpha, max atom move = 1 6.7476e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94236 | 0.94236 | 0.94236 | 0.0 | 77.52 Neigh | 0.12224 | 0.12224 | 0.12224 | 0.0 | 10.06 Comm | 0.0458 | 0.0458 | 0.0458 | 0.0 | 3.77 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.06 Other | | 0.1043 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420483 -2311.5326 -2311.5326 -2449.3204 870.25979 -736.70196 -7481.5191 -2311.5326 0 1420500 -2311.5495 -2311.5495 -603.02161 -1012.7018 147.11029 -943.47334 -2311.5495 0 1420600 -2311.5521 -2311.5521 220.80826 193.3561 264.67277 204.3959 -2311.5521 0 1420700 -2311.5523 -2311.5523 -22.366364 -0.0098082356 -34.938108 -32.151176 -2311.5523 0 1420800 -2311.5523 -2311.5523 -1.7041335 -1.6456615 0.69038848 -4.1571274 -2311.5523 0 1420900 -2311.5523 -2311.5523 -0.15515293 2.0542574 -1.5604207 -0.95929552 -2311.5523 0 1421000 -2311.5523 -2311.5523 0.10732254 -0.03034106 0.082014278 0.27029441 -2311.5523 0 1421065 -2311.5523 -2311.5523 -0.093658096 -0.18540978 -0.13779381 0.042229304 -2311.5523 0 Loop time of 0.95604 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.53256291 -2311.55228754 -2311.55228754 Force two-norm initial, final = 8.4875 0.000312051 Force max component initial, final = 8.10025 0.000200699 Final line search alpha, max atom move = 1 0.000200699 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65072 | 0.65072 | 0.65072 | 0.0 | 68.06 Neigh | 0.19286 | 0.19286 | 0.19286 | 0.0 | 20.17 Comm | 0.039144 | 0.039144 | 0.039144 | 0.0 | 4.09 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.05 Other | | 0.07268 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 212 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421065 -2312.2056 -2312.2056 -3188.8647 1155.8306 -967.3186 -9755.106 -2312.2056 0 1421100 -2312.2377 -2312.2377 -89.375663 -359.28057 6.9483787 84.205206 -2312.2377 0 1421200 -2312.2409 -2312.2409 -11.391724 -79.995127 72.051544 -26.231591 -2312.2409 0 1421300 -2312.2409 -2312.2409 -11.837501 -11.433405 -18.219063 -5.8600347 -2312.2409 0 1421400 -2312.241 -2312.241 -1.8076203 -2.5495497 -0.44508108 -2.4282303 -2312.241 0 1421500 -2312.241 -2312.241 -0.9205437 -0.69515248 -0.68444829 -1.3820303 -2312.241 0 1421600 -2312.241 -2312.241 -0.036090959 0.053134431 -0.2181704 0.056763088 -2312.241 0 1421700 -2312.241 -2312.241 0.096239295 0.094515946 -0.1023248 0.29652674 -2312.241 0 1421800 -2312.241 -2312.241 -0.00027175011 -0.020997799 0.013025042 0.0071575063 -2312.241 0 1421900 -2312.241 -2312.241 9.8789774e-05 0.00010147061 0.00010272224 9.2176472e-05 -2312.241 0 1422000 -2312.241 -2312.241 9.0950526e-08 -9.3608723e-08 2.4234595e-07 1.2411435e-07 -2312.241 0 1422025 -2312.241 -2312.241 1.1948648e-07 3.55444e-07 6.2288236e-08 -5.9272808e-08 -2312.241 0 Loop time of 1.43629 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 = -2312.2055898 -2312.24095327 -2312.24095327 Force two-norm initial, final = 11.089 4.10321e-10 Force max component initial, final = 10.5598 3.84653e-10 Final line search alpha, max atom move = 1 3.84653e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0697 | 1.0697 | 1.0697 | 0.0 | 74.48 Neigh | 0.19108 | 0.19108 | 0.19108 | 0.0 | 13.30 Comm | 0.055658 | 0.055658 | 0.055658 | 0.0 | 3.88 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.06 Other | | 0.1188 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 210 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422025 -2313.0552 -2313.0552 -3908.8437 1425.4706 -1178.074 -11973.928 -2313.0552 0 1422100 -2313.1082 -2313.1082 -508.98609 1805.8771 -3162.8607 -169.9747 -2313.1082 0 1422200 -2313.1098 -2313.1098 -41.22398 -303.60663 60.122516 119.81218 -2313.1098 0 1422300 -2313.1098 -2313.1098 -1.4059557 -1.3137237 -0.93443751 -1.9697058 -2313.1098 0 1422400 -2313.1098 -2313.1098 -1.3927163 -2.9114709 0.18226803 -1.4489459 -2313.1098 0 1422500 -2313.1098 -2313.1098 0.16356187 0.17731104 0.080222849 0.2331517 -2313.1098 0 1422600 -2313.1098 -2313.1098 0.00015008816 -0.017030083 0.0094516923 0.0080286551 -2313.1098 0 1422700 -2313.1098 -2313.1098 3.0125513e-05 0.00017457187 -4.3566639e-05 -4.0628691e-05 -2313.1098 0 1422800 -2313.1098 -2313.1098 -2.9484871e-07 2.6703733e-07 1.3489887e-06 -2.5005721e-06 -2313.1098 0 1422868 -2313.1098 -2313.1098 -1.5005821e-07 -9.415514e-07 7.8443905e-07 -2.9306228e-07 -2313.1098 0 Loop time of 1.29237 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 = -2313.05521055 -2313.10983384 -2313.10983384 Force two-norm initial, final = 13.6164 1.37642e-09 Force max component initial, final = 12.9583 1.01859e-09 Final line search alpha, max atom move = 1 1.01859e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94047 | 0.94047 | 0.94047 | 0.0 | 72.77 Neigh | 0.19559 | 0.19559 | 0.19559 | 0.0 | 15.13 Comm | 0.050832 | 0.050832 | 0.050832 | 0.0 | 3.93 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.06 Other | | 0.1046 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 214 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422868 -2314.0685 -2314.0685 -4549.1853 1597.2886 -1394.0854 -13850.759 -2314.0685 0 1422900 -2314.138 -2314.138 -204.99869 -236.63501 -152.19944 -226.16161 -2314.138 0 1423000 -2314.1432 -2314.1432 4.9891783 -50.979195 14.636879 51.30985 -2314.1432 0 1423100 -2314.1434 -2314.1434 -8.8191124 -10.140597 -0.51263701 -15.804103 -2314.1434 0 1423200 -2314.1434 -2314.1434 -3.6791923 -14.68688 1.0183594 2.6309439 -2314.1434 0 1423300 -2314.1434 -2314.1434 0.66104296 1.7298633 -0.87840759 1.1316732 -2314.1434 0 1423400 -2314.1434 -2314.1434 -0.28183443 0.94582499 -1.3999537 -0.39137457 -2314.1434 0 1423500 -2314.1434 -2314.1434 -0.11637256 -0.22157735 -0.1056505 -0.021889833 -2314.1434 0 1423600 -2314.1434 -2314.1434 -0.0001251291 -4.5069271e-05 5.2939899e-05 -0.00038325794 -2314.1434 0 1423622 -2314.1434 -2314.1434 -5.8035399e-05 -6.4190868e-05 -1.6018898e-05 -9.3896431e-05 -2314.1434 0 Loop time of 1.19533 on 1 procs for 754 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.06848672 -2314.14343966 -2314.14343966 Force two-norm initial, final = 15.7556 3.18236e-07 Force max component initial, final = 14.9848 1.01587e-07 Final line search alpha, max atom move = 1 1.01587e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84638 | 0.84638 | 0.84638 | 0.0 | 70.81 Neigh | 0.20328 | 0.20328 | 0.20328 | 0.0 | 17.01 Comm | 0.049294 | 0.049294 | 0.049294 | 0.0 | 4.12 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.05 Other | | 0.09559 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 222 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423622 -2315.2156 -2315.2156 -5126.6627 1688.5373 -1603.831 -15464.694 -2315.2156 0 1423700 -2315.308 -2315.308 -869.93229 -933.27524 -909.46034 -767.06129 -2315.308 0 1423800 -2315.309 -2315.309 -41.288084 -45.569015 -9.6048095 -68.690427 -2315.309 0 1423900 -2315.309 -2315.309 -41.865808 -15.90423 -60.328806 -49.364388 -2315.309 0 1424000 -2315.309 -2315.309 5.423439 8.1231888 -0.19299472 8.340123 -2315.309 0 1424100 -2315.309 -2315.309 0.11184139 1.4212414 -0.61431602 -0.47140123 -2315.309 0 1424200 -2315.309 -2315.309 0.01200412 -0.0072876045 0.04750014 -0.0042001764 -2315.309 0 1424300 -2315.309 -2315.309 0.0009276614 0.00098708754 -0.00019942548 0.0019953221 -2315.309 0 1424400 -2315.309 -2315.309 1.7022198e-06 1.4879169e-05 -9.2468067e-06 -5.2570337e-07 -2315.309 0 1424419 -2315.309 -2315.309 3.6421519e-06 -1.300592e-06 1.0698878e-05 1.5281698e-06 -2315.309 0 Loop time of 1.30097 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 = -2315.21557227 -2315.30898522 -2315.30898522 Force two-norm initial, final = 17.5736 1.27621e-08 Force max component initial, final = 16.7249 1.15668e-08 Final line search alpha, max atom move = 1 1.15668e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8895 | 0.8895 | 0.8895 | 0.0 | 68.37 Neigh | 0.2565 | 0.2565 | 0.2565 | 0.0 | 19.72 Comm | 0.053772 | 0.053772 | 0.053772 | 0.0 | 4.13 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.05 Other | | 0.1004 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 280 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424419 -2316.4391 -2316.4391 -5355.259 1699.5934 -1846.0368 -15919.333 -2316.4391 0 1424500 -2316.5383 -2316.5383 -190.72878 372.53255 -340.37521 -604.34367 -2316.5383 0 1424600 -2316.5407 -2316.5407 -32.585736 -132.3131 258.25323 -223.69734 -2316.5407 0 1424700 -2316.5408 -2316.5408 -1.8945501 5.9626472 -13.008223 1.3619255 -2316.5408 0 1424800 -2316.5408 -2316.5408 -23.977909 -21.862507 -84.34932 34.278098 -2316.5408 0 1424900 -2316.5408 -2316.5408 1.6194306 8.3982438 -12.329477 8.7895246 -2316.5408 0 1425000 -2316.5408 -2316.5408 -0.96975421 -1.4608805 -0.38257925 -1.0658029 -2316.5408 0 1425100 -2316.5408 -2316.5408 0.029874254 -0.024485381 0.035362755 0.078745387 -2316.5408 0 1425200 -2316.5408 -2316.5408 0.010857229 0.030587571 -0.0097047836 0.0116889 -2316.5408 0 1425300 -2316.5408 -2316.5408 0.0019161155 -0.0031114747 -8.43712e-05 0.0089441925 -2316.5408 0 1425400 -2316.5408 -2316.5408 1.257362e-05 -8.135888e-06 6.9918611e-05 -2.4061863e-05 -2316.5408 0 1425463 -2316.5408 -2316.5408 -5.4414075e-07 -1.940113e-07 9.1125192e-07 -2.3496629e-06 -2316.5408 0 Loop time of 1.63421 on 1 procs for 1044 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.43908286 -2316.5408078 -2316.5408078 Force two-norm initial, final = 18.1227 5.00727e-09 Force max component initial, final = 17.2098 2.54027e-09 Final line search alpha, max atom move = 1 2.54027e-09 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1678 | 1.1678 | 1.1678 | 0.0 | 71.46 Neigh | 0.2687 | 0.2687 | 0.2687 | 0.0 | 16.44 Comm | 0.065707 | 0.065707 | 0.065707 | 0.0 | 4.02 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.05 Other | | 0.1309 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 296 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425463 -2317.6302 -2317.6302 -5086.5365 1675.0069 -1909.0733 -15025.543 -2317.6302 0 1425500 -2317.7168 -2317.7168 -1596.9296 52.61443 -1257.3933 -3586.0098 -2317.7168 0 1425600 -2317.7223 -2317.7223 23.840622 -55.629912 58.596671 68.555109 -2317.7223 0 1425700 -2317.7224 -2317.7224 -11.399707 -7.5957827 -18.458081 -8.1452563 -2317.7224 0 1425800 -2317.7224 -2317.7224 -0.64780581 -3.090435 -4.7929458 5.9399634 -2317.7224 0 1425900 -2317.7224 -2317.7224 1.746489 0.76012916 1.9753679 2.50397 -2317.7224 0 1426000 -2317.7224 -2317.7224 -0.51513801 -0.76646938 0.32072986 -1.0996745 -2317.7224 0 1426100 -2317.7224 -2317.7224 1.3789684 1.2725395 0.14809662 2.716269 -2317.7224 0 1426200 -2317.7224 -2317.7224 -0.66140478 0.047265298 -0.64061096 -1.3908687 -2317.7224 0 1426300 -2317.7224 -2317.7224 -0.022800629 -0.042129791 -0.043029987 0.016757891 -2317.7224 0 1426400 -2317.7224 -2317.7224 0.010450374 0.0082085769 0.018962404 0.0041801395 -2317.7224 0 1426500 -2317.7224 -2317.7224 0.0064853737 0.0089701575 0.0055987743 0.0048871895 -2317.7224 0 1426600 -2317.7224 -2317.7224 1.8828903e-06 -3.7169523e-06 -5.2157795e-06 1.4581403e-05 -2317.7224 0 1426607 -2317.7224 -2317.7224 -7.7112353e-05 -6.7032821e-05 -9.2359185e-05 -7.1945052e-05 -2317.7224 0 Loop time of 1.7135 on 1 procs for 1144 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.63018878 -2317.72240566 -2317.72240566 Force two-norm initial, final = 17.1464 1.46286e-07 Force max component initial, final = 16.237 9.97769e-08 Final line search alpha, max atom move = 1 9.97769e-08 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2779 | 1.2779 | 1.2779 | 0.0 | 74.58 Neigh | 0.22473 | 0.22473 | 0.22473 | 0.0 | 13.12 Comm | 0.066427 | 0.066427 | 0.066427 | 0.0 | 3.88 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.06 Other | | 0.1432 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 248 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426607 -2318.6217 -2318.6217 -4225.2035 1457.5154 -1769.8098 -12363.316 -2318.6217 0 1426700 -2318.6827 -2318.6827 -110.47352 138.25603 -308.09713 -161.57946 -2318.6827 0 1426800 -2318.683 -2318.683 -21.942702 23.183407 -66.170635 -22.84088 -2318.683 0 1426900 -2318.6831 -2318.6831 44.767603 57.717891 68.778013 7.8069047 -2318.6831 0 1427000 -2318.6831 -2318.6831 4.1485905 2.6977622 4.8063898 4.9416195 -2318.6831 0 1427100 -2318.6831 -2318.6831 -0.18514381 -2.2165979 -0.40582465 2.0669911 -2318.6831 0 1427200 -2318.6831 -2318.6831 -0.50744696 0.55710738 -1.7838836 -0.29556463 -2318.6831 0 1427300 -2318.6831 -2318.6831 -0.081706274 0.26938767 -0.080634124 -0.43387237 -2318.6831 0 1427400 -2318.6831 -2318.6831 0.50198401 0.99390294 0.91627567 -0.40422659 -2318.6831 0 1427436 -2318.6831 -2318.6831 0.27429954 -0.12718357 0.92740531 0.022676884 -2318.6831 0 Loop time of 1.27128 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 = -2318.62171765 -2318.68307274 -2318.68307274 Force two-norm initial, final = 14.1392 0.00108512 Force max component initial, final = 13.3552 0.00100159 Final line search alpha, max atom move = 1 0.00100159 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92821 | 0.92821 | 0.92821 | 0.0 | 73.01 Neigh | 0.19046 | 0.19046 | 0.19046 | 0.0 | 14.98 Comm | 0.049051 | 0.049051 | 0.049051 | 0.0 | 3.86 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.06 Other | | 0.1026 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 210 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427436 -2319.2011 -2319.2011 -2291.7604 1306.9276 -1303.186 -6879.0228 -2319.2011 0 1427500 -2319.2199 -2319.2199 -48.941096 -58.161495 -73.663635 -14.998157 -2319.2199 0 1427600 -2319.2204 -2319.2204 -3.4764883 -6.7082623 -5.2677415 1.5465388 -2319.2204 0 1427700 -2319.2204 -2319.2204 -2.8521437 -0.16210036 0.13186361 -8.5261945 -2319.2204 0 1427800 -2319.2204 -2319.2204 2.554211 9.3385406 1.7521189 -3.4280264 -2319.2204 0 1427900 -2319.2204 -2319.2204 -0.19060515 -0.022615388 -0.37764568 -0.17155437 -2319.2204 0 1427943 -2319.2204 -2319.2204 0.00083448087 -0.061556106 0.00087551715 0.063184032 -2319.2204 0 Loop time of 0.827421 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.20106679 -2319.22044664 -2319.22044664 Force two-norm initial, final = 8.01509 0.0001085 Force max component initial, final = 7.4287 6.8236e-05 Final line search alpha, max atom move = 1 6.8236e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56962 | 0.56962 | 0.56962 | 0.0 | 68.84 Neigh | 0.16033 | 0.16033 | 0.16033 | 0.0 | 19.38 Comm | 0.033507 | 0.033507 | 0.033507 | 0.0 | 4.05 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.05 Other | | 0.06339 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 177 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427943 -2319.1815 -2319.1815 192.47288 813.32127 -687.46547 451.56284 -2319.1815 0 1428000 -2319.1816 -2319.1816 -0.059435715 7.8279569 -7.2832507 -0.72301335 -2319.1816 0 1428100 -2319.1816 -2319.1816 -4.4725265 -1.8206489 -10.78758 -0.80935034 -2319.1816 0 1428200 -2319.1816 -2319.1816 0.16581561 -0.089613177 0.13603534 0.45102466 -2319.1816 0 1428300 -2319.1816 -2319.1816 -0.0097153178 0.051103063 -0.065472585 -0.014776432 -2319.1816 0 1428400 -2319.1816 -2319.1816 -0.31651194 -0.43963478 -0.18798437 -0.32191665 -2319.1816 0 1428500 -2319.1816 -2319.1816 -0.10590265 -0.0022338363 -0.23014205 -0.085332074 -2319.1816 0 1428600 -2319.1816 -2319.1816 0.0055421425 -0.01809447 -0.025934793 0.060655691 -2319.1816 0 1428610 -2319.1816 -2319.1816 0.0056983157 0.017440764 -0.0096232873 0.0092774701 -2319.1816 0 Loop time of 0.937103 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.18149426 -2319.18159479 -2319.18159479 Force two-norm initial, final = 1.25732 2.61559e-05 Force max component initial, final = 0.878176 1.88311e-05 Final line search alpha, max atom move = 1 1.88311e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74712 | 0.74712 | 0.74712 | 0.0 | 79.73 Neigh | 0.072718 | 0.072718 | 0.072718 | 0.0 | 7.76 Comm | 0.034482 | 0.034482 | 0.034482 | 0.0 | 3.68 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.06 Other | | 0.08206 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 1428610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428610 -2318.5275 -2318.5275 3011.4042 328.63795 85.765536 8619.809 -2318.5275 0 1428700 -2318.554 -2318.554 14.330615 -121.15043 15.08371 149.05856 -2318.554 0 1428800 -2318.5544 -2318.5544 -76.650048 -73.532996 -32.232926 -124.18422 -2318.5544 0 1428900 -2318.5544 -2318.5544 11.934483 1.3264103 11.427011 23.050028 -2318.5544 0 1429000 -2318.5544 -2318.5544 0.22594582 -0.47277052 -0.54121109 1.6918191 -2318.5544 0 1429100 -2318.5544 -2318.5544 -0.8015442 0.33911003 -0.52629516 -2.2174475 -2318.5544 0 1429200 -2318.5544 -2318.5544 0.026687131 0.033294701 -0.061509697 0.10827639 -2318.5544 0 1429300 -2318.5544 -2318.5544 -0.0053132328 -0.034232193 0.025988863 -0.0076963685 -2318.5544 0 1429373 -2318.5544 -2318.5544 -2.2209058e-05 -0.00098049538 0.00077842492 0.00013544329 -2318.5544 0 Loop time of 1.13382 on 1 procs for 763 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.52745748 -2318.55444467 -2318.55444467 Force two-norm initial, final = 9.72669 1.43617e-06 Force max component initial, final = 9.30727 1.05895e-06 Final line search alpha, max atom move = 1 1.05895e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85572 | 0.85572 | 0.85572 | 0.0 | 75.47 Neigh | 0.13954 | 0.13954 | 0.13954 | 0.0 | 12.31 Comm | 0.043373 | 0.043373 | 0.043373 | 0.0 | 3.83 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.09436 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 154 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429373 -2317.3948 -2317.3948 5215.8422 -462.91846 733.29066 15377.154 -2317.3948 0 1429400 -2317.4712 -2317.4712 339.60397 224.29398 390.68956 403.82838 -2317.4712 0 1429500 -2317.4772 -2317.4772 -128.06377 -562.51694 337.66615 -159.34051 -2317.4772 0 1429600 -2317.4774 -2317.4774 -14.025824 -25.364322 -6.9831009 -9.7300491 -2317.4774 0 1429700 -2317.4774 -2317.4774 -8.9471682 -7.0176852 -13.714574 -6.1092459 -2317.4774 0 1429800 -2317.4774 -2317.4774 0.78179367 0.4061563 1.5153466 0.4238781 -2317.4774 0 1429900 -2317.4774 -2317.4774 -0.32431188 -1.7329644 0.461833 0.29819575 -2317.4774 0 1429994 -2317.4774 -2317.4774 -0.20959113 -0.17530714 0.056507011 -0.50997328 -2317.4774 0 Loop time of 1.02472 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.39480859 -2317.47739571 -2317.47739571 Force two-norm initial, final = 17.3703 0.000609441 Force max component initial, final = 16.6066 0.000550708 Final line search alpha, max atom move = 1 0.000550708 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69666 | 0.69666 | 0.69666 | 0.0 | 67.98 Neigh | 0.20805 | 0.20805 | 0.20805 | 0.0 | 20.30 Comm | 0.041996 | 0.041996 | 0.041996 | 0.0 | 4.10 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.05 Other | | 0.07737 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 228 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429994 -2316.0267 -2316.0267 6627.1454 -971.25418 1149.1474 19703.543 -2316.0267 0 1430000 -2316.113 -2316.113 -888.2117 -1218.5701 523.19922 -1969.2643 -2316.113 0 1430100 -2316.1544 -2316.1544 -165.77757 353.97081 -518.79373 -332.50981 -2316.1544 0 1430200 -2316.1555 -2316.1555 85.062042 162.83354 44.036665 48.315924 -2316.1555 0 1430300 -2316.1556 -2316.1556 -1.8121889 -1.521926 -2.8035392 -1.1111015 -2316.1556 0 1430400 -2316.1556 -2316.1556 12.536383 13.155354 9.3407362 15.113057 -2316.1556 0 1430433 -2316.1556 -2316.1556 -0.40345726 -0.2014623 -0.36186255 -0.64704694 -2316.1556 0 Loop time of 0.804201 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.02665233 -2316.15557408 -2316.15557408 Force two-norm initial, final = 22.2663 0.000972334 Force max component initial, final = 21.2859 0.000698958 Final line search alpha, max atom move = 1 0.000698958 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49271 | 0.49271 | 0.49271 | 0.0 | 61.27 Neigh | 0.2198 | 0.2198 | 0.2198 | 0.0 | 27.33 Comm | 0.035389 | 0.035389 | 0.035389 | 0.0 | 4.40 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.04 Other | | 0.05585 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 241 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430433 -2314.6227 -2314.6227 7091.866 -1320.855 1318.7638 21277.689 -2314.6227 0 1430500 -2314.7658 -2314.7658 172.70729 762.75128 -565.35507 320.72564 -2314.7658 0 1430600 -2314.7686 -2314.7686 -3.7008145 112.31496 -66.832884 -56.584515 -2314.7686 0 1430700 -2314.7687 -2314.7687 17.683904 -2.5831275 -20.409256 76.044095 -2314.7687 0 1430800 -2314.7687 -2314.7687 1.7951874 -1.4219847 17.78445 -10.976903 -2314.7687 0 1430900 -2314.7687 -2314.7687 -1.7075798 -3.2244102 -0.84827175 -1.0500575 -2314.7687 0 1431000 -2314.7687 -2314.7687 -0.12526344 -0.10398335 0.10640407 -0.37821104 -2314.7687 0 1431100 -2314.7687 -2314.7687 -0.022332865 0.06640044 -0.065709808 -0.067689228 -2314.7687 0 1431200 -2314.7687 -2314.7687 0.012982872 0.025000471 0.014866585 -0.00091843982 -2314.7687 0 1431216 -2314.7687 -2314.7687 0.0033906975 -0.00093688975 0.0072875307 0.0038214517 -2314.7687 0 Loop time of 1.22635 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.62267391 -2314.76870028 -2314.76870028 Force two-norm initial, final = 24.052 9.00661e-06 Force max component initial, final = 22.996 7.87913e-06 Final line search alpha, max atom move = 1 7.87913e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87171 | 0.87171 | 0.87171 | 0.0 | 71.08 Neigh | 0.20586 | 0.20586 | 0.20586 | 0.0 | 16.79 Comm | 0.049656 | 0.049656 | 0.049656 | 0.0 | 4.05 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.05 Other | | 0.09832 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59678 ave 59678 max 59678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59678 Ave neighs/atom = 514.466 Neighbor list builds = 227 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431216 -2313.3029 -2313.3029 6841.2262 -1606.4767 1323.9311 20806.224 -2313.3029 0 1431300 -2313.438 -2313.438 267.25696 329.55765 347.69181 124.52142 -2313.438 0 1431400 -2313.4403 -2313.4403 -10.774595 -15.047104 30.511767 -47.788447 -2313.4403 0 1431500 -2313.4404 -2313.4404 -26.275268 -46.670738 -8.2761029 -23.878964 -2313.4404 0 1431600 -2313.4404 -2313.4404 -3.2073554 -4.4624631 -5.9192591 0.75965608 -2313.4404 0 1431700 -2313.4404 -2313.4404 0.028969373 -0.30655188 0.16501585 0.22844415 -2313.4404 0 1431705 -2313.4404 -2313.4404 0.032479017 -0.37867811 0.87587771 -0.39976255 -2313.4404 0 Loop time of 0.850949 on 1 procs for 489 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.30289671 -2313.44035841 -2313.44035841 Force two-norm initial, final = 23.5307 0.00112873 Force max component initial, final = 22.4967 0.000947417 Final line search alpha, max atom move = 1 0.000947417 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54572 | 0.54572 | 0.54572 | 0.0 | 64.13 Neigh | 0.20615 | 0.20615 | 0.20615 | 0.0 | 24.23 Comm | 0.036425 | 0.036425 | 0.036425 | 0.0 | 4.28 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.05 Other | | 0.06213 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 Neighbor list builds = 227 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431705 -2312.13 -2312.13 6312.5725 -1560.6241 1333.5834 19164.758 -2312.13 0 1431800 -2312.2448 -2312.2448 814.85452 279.0748 1146.1496 1019.3391 -2312.2448 0 1431900 -2312.2452 -2312.2452 -31.882314 -56.564173 10.485573 -49.568341 -2312.2452 0 1432000 -2312.2452 -2312.2452 6.331528 -3.2209128 -3.5678276 25.783324 -2312.2452 0 1432100 -2312.2452 -2312.2452 -3.0546603 -5.5799526 -1.6797985 -1.9042298 -2312.2452 0 1432200 -2312.2452 -2312.2452 4.890076 11.213363 8.3923372 -4.9354716 -2312.2452 0 1432300 -2312.2452 -2312.2452 -0.25500986 -0.25584326 -0.11562207 -0.39356423 -2312.2452 0 1432400 -2312.2452 -2312.2452 -0.17979051 -0.3372375 -0.69948505 0.497351 -2312.2452 0 1432500 -2312.2452 -2312.2452 -0.000117524 -0.00022383106 0.00054631927 -0.00067506022 -2312.2452 0 1432600 -2312.2452 -2312.2452 -3.6894712e-05 -1.5733987e-05 -4.4214798e-05 -5.0735351e-05 -2312.2452 0 1432677 -2312.2452 -2312.2452 4.223583e-07 4.1812899e-07 2.9791161e-07 5.5103429e-07 -2312.2452 0 Loop time of 1.52126 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.13001005 -2312.24523456 -2312.24523456 Force two-norm initial, final = 21.6695 9.1684e-10 Force max component initial, final = 20.7313 5.96063e-10 Final line search alpha, max atom move = 1 5.96063e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0864 | 1.0864 | 1.0864 | 0.0 | 71.41 Neigh | 0.25187 | 0.25187 | 0.25187 | 0.0 | 16.56 Comm | 0.060825 | 0.060825 | 0.060825 | 0.0 | 4.00 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.06 Other | | 0.1212 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 Neighbor list builds = 277 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432677 -2311.1302 -2311.1302 5345.827 -1526.0202 1056.747 16506.754 -2311.1302 0 1432700 -2311.2079 -2311.2079 58.598004 87.024794 385.39841 -296.6292 -2311.2079 0 1432800 -2311.2167 -2311.2167 72.912093 95.032062 59.187094 64.517124 -2311.2167 0 1432900 -2311.2169 -2311.2169 5.0572203 1.8667155 7.9736387 5.3313068 -2311.2169 0 1433000 -2311.2169 -2311.2169 -3.3316547 -6.8654604 -0.063078671 -3.0664251 -2311.2169 0 1433100 -2311.2169 -2311.2169 -3.782648 -4.8397701 -5.731278 -0.77689576 -2311.2169 0 1433200 -2311.2169 -2311.2169 -0.48008424 -0.2018546 -1.3990411 0.16064293 -2311.2169 0 1433300 -2311.2169 -2311.2169 0.24022498 0.41116632 -0.040470819 0.34997945 -2311.2169 0 1433362 -2311.2169 -2311.2169 0.17412399 0.096907471 0.21790117 0.20756333 -2311.2169 0 Loop time of 1.09857 on 1 procs for 685 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 = -2311.13022491 -2311.21686663 -2311.21686663 Force two-norm initial, final = 18.6774 0.00047507 Force max component initial, final = 17.8638 0.000235895 Final line search alpha, max atom move = 1 0.000235895 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7626 | 0.7626 | 0.7626 | 0.0 | 69.42 Neigh | 0.20537 | 0.20537 | 0.20537 | 0.0 | 18.69 Comm | 0.04471 | 0.04471 | 0.04471 | 0.0 | 4.07 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.05 Other | | 0.08516 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 227 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433362 -2310.3088 -2310.3088 4451.6462 -1344.7303 876.50839 13823.16 -2310.3088 0 1433400 -2310.3661 -2310.3661 886.80571 -343.01245 1737.2188 1266.2108 -2310.3661 0 1433500 -2310.3691 -2310.3691 -24.4847 -34.771376 75.412154 -114.09488 -2310.3691 0 1433600 -2310.3692 -2310.3692 -87.803301 -138.30171 -168.58659 43.4784 -2310.3692 0 1433700 -2310.3692 -2310.3692 0.87485954 0.92867146 0.9025547 0.79335246 -2310.3692 0 1433800 -2310.3692 -2310.3692 1.274207 1.3614033 1.9571143 0.50410357 -2310.3692 0 1433900 -2310.3692 -2310.3692 -0.0015623235 0.0068387124 -0.0044150971 -0.0071105859 -2310.3692 0 1434000 -2310.3692 -2310.3692 -9.6544853e-05 -9.2278038e-05 -6.415355e-05 -0.00013320297 -2310.3692 0 1434100 -2310.3692 -2310.3692 -8.6016862e-07 -1.0642498e-06 -7.9119353e-07 -7.2506254e-07 -2310.3692 0 1434121 -2310.3692 -2310.3692 2.1667407e-07 1.5298684e-07 3.2817276e-07 1.6886263e-07 -2310.3692 0 Loop time of 1.19059 on 1 procs for 759 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.30880016 -2310.36915882 -2310.36915882 Force two-norm initial, final = 15.6323 5.79234e-10 Force max component initial, final = 14.9653 3.55392e-10 Final line search alpha, max atom move = 1 3.55392e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8494 | 0.8494 | 0.8494 | 0.0 | 71.34 Neigh | 0.19781 | 0.19781 | 0.19781 | 0.0 | 16.61 Comm | 0.047431 | 0.047431 | 0.047431 | 0.0 | 3.98 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.06 Other | | 0.09508 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 Neighbor list builds = 216 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434121 -2309.6665 -2309.6665 3449.7876 -1096.2441 657.65661 10787.95 -2309.6665 0 1434200 -2309.7035 -2309.7035 -34.501566 227.25402 -369.90352 39.144803 -2309.7035 0 1434300 -2309.704 -2309.704 -4.2321308 -15.022474 -45.937525 48.263607 -2309.704 0 1434400 -2309.704 -2309.704 -1.5138776 0.76393693 0.43063392 -5.7362038 -2309.704 0 1434500 -2309.704 -2309.704 0.016375149 0.24511575 0.28034031 -0.4763306 -2309.704 0 1434600 -2309.704 -2309.704 0.93832933 0.29849975 0.80293612 1.7135521 -2309.704 0 1434643 -2309.704 -2309.704 -0.089249804 0.14509918 -0.38459919 -0.028249396 -2309.704 0 Loop time of 0.872516 on 1 procs for 522 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 = -2309.66654857 -2309.70404964 -2309.70404964 Force two-norm initial, final = 12.2045 0.000637117 Force max component initial, final = 11.6831 0.000416611 Final line search alpha, max atom move = 1 0.000416611 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5811 | 0.5811 | 0.5811 | 0.0 | 66.60 Neigh | 0.18942 | 0.18942 | 0.18942 | 0.0 | 21.71 Comm | 0.036401 | 0.036401 | 0.036401 | 0.0 | 4.17 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.05 Other | | 0.06505 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 209 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434643 -2309.2001 -2309.2001 2459.6672 -901.91723 471.32417 7809.5947 -2309.2001 0 1434700 -2309.2196 -2309.2196 266.57305 493.03522 45.602891 261.08103 -2309.2196 0 1434800 -2309.2201 -2309.2201 30.538902 67.48906 8.7784154 15.349232 -2309.2201 0 1434900 -2309.2201 -2309.2201 -30.04631 -44.829661 -28.460697 -16.848572 -2309.2201 0 1435000 -2309.2201 -2309.2201 -2.3705254 -1.4864412 -5.1365872 -0.48854767 -2309.2201 0 1435100 -2309.2201 -2309.2201 2.2607859 2.4125148 3.6067541 0.76308875 -2309.2201 0 1435150 -2309.2201 -2309.2201 -0.17047709 0.047007785 -0.72864487 0.1702058 -2309.2201 0 Loop time of 0.817746 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.20011334 -2309.22008125 -2309.22008125 Force two-norm initial, final = 8.84658 0.000891109 Force max component initial, final = 8.45982 0.000789448 Final line search alpha, max atom move = 1 0.000789448 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56541 | 0.56541 | 0.56541 | 0.0 | 69.14 Neigh | 0.15562 | 0.15562 | 0.15562 | 0.0 | 19.03 Comm | 0.032909 | 0.032909 | 0.032909 | 0.0 | 4.02 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.05 Other | | 0.06326 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59488 ave 59488 max 59488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59488 Ave neighs/atom = 512.828 Neighbor list builds = 172 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435150 -2308.9064 -2308.9064 1598.0638 -538.79037 335.65811 4997.3237 -2308.9064 0 1435200 -2308.9141 -2308.9141 -665.99887 -1455.1981 -389.08881 -153.70967 -2308.9141 0 1435300 -2308.9145 -2308.9145 -7.3429997 6.2691572 -1.5215359 -26.77662 -2308.9145 0 1435400 -2308.9145 -2308.9145 -1.0759538 -2.2810145 -4.8190708 3.8722239 -2308.9145 0 1435500 -2308.9145 -2308.9145 -0.7007926 -1.1963877 0.0075886744 -0.91357877 -2308.9145 0 1435600 -2308.9145 -2308.9145 0.55956757 1.9854337 0.7364182 -1.0431492 -2308.9145 0 1435652 -2308.9145 -2308.9145 0.19617423 0.21190715 0.24759108 0.12902445 -2308.9145 0 Loop time of 0.822245 on 1 procs for 502 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.90637101 -2308.91449204 -2308.91449204 Force two-norm initial, final = 5.65184 0.000436409 Force max component initial, final = 5.41443 0.000268287 Final line search alpha, max atom move = 1 0.000268287 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55929 | 0.55929 | 0.55929 | 0.0 | 68.02 Neigh | 0.16519 | 0.16519 | 0.16519 | 0.0 | 20.09 Comm | 0.034032 | 0.034032 | 0.034032 | 0.0 | 4.14 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.05 Other | | 0.0632 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 Neighbor list builds = 182 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435652 -2308.7831 -2308.7831 694.62325 -152.33535 131.90869 2104.2964 -2308.7831 0 1435700 -2308.7845 -2308.7845 32.554055 -0.92239995 26.906126 71.678439 -2308.7845 0 1435800 -2308.7846 -2308.7846 -0.55829781 10.298351 -35.691764 23.71852 -2308.7846 0 1435900 -2308.7846 -2308.7846 -0.44427641 -0.047582394 0.088808853 -1.3740557 -2308.7846 0 1436000 -2308.7846 -2308.7846 0.21667796 0.65267063 -0.28701302 0.28437627 -2308.7846 0 1436100 -2308.7846 -2308.7846 -0.54404373 -0.80807546 -0.26007861 -0.56397711 -2308.7846 0 1436200 -2308.7846 -2308.7846 0.048707215 0.22087353 -0.31394255 0.23919067 -2308.7846 0 1436263 -2308.7846 -2308.7846 -0.13487901 -0.2071385 -0.1234554 -0.074043117 -2308.7846 0 Loop time of 0.869206 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.78307629 -2308.78455455 -2308.78455455 Force two-norm initial, final = 2.37316 0.000303141 Force max component initial, final = 2.28022 0.000224468 Final line search alpha, max atom move = 1 0.000224468 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66862 | 0.66862 | 0.66862 | 0.0 | 76.92 Neigh | 0.089688 | 0.089688 | 0.089688 | 0.0 | 10.32 Comm | 0.034173 | 0.034173 | 0.034173 | 0.0 | 3.93 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.06 Other | | 0.07607 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436263 -2308.829 -2308.829 -235.7691 52.778753 -19.997193 -740.08887 -2308.829 0 1436300 -2308.8291 -2308.8291 61.034025 38.397205 68.165265 76.539605 -2308.8291 0 1436400 -2308.8291 -2308.8291 -1.1357376 2.9171598 3.9981982 -10.322571 -2308.8291 0 1436500 -2308.8291 -2308.8291 0.30980967 -1.0344626 1.6125711 0.3513205 -2308.8291 0 1436600 -2308.8291 -2308.8291 -0.10239205 -0.20085613 -0.15200724 0.045687212 -2308.8291 0 1436700 -2308.8291 -2308.8291 0.00015918569 0.00036961464 0.00027190243 -0.00016395999 -2308.8291 0 1436800 -2308.8291 -2308.8291 -4.5100821e-07 -1.8393798e-07 -1.4261351e-07 -1.0264731e-06 -2308.8291 0 1436855 -2308.8291 -2308.8291 -4.8593768e-08 -8.3392167e-08 -3.848552e-08 -2.3903617e-08 -2308.8291 0 Loop time of 0.828112 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.82896569 -2308.82913371 -2308.82913371 Force two-norm initial, final = 0.829602 1.06932e-10 Force max component initial, final = 0.802006 9.03671e-11 Final line search alpha, max atom move = 1 9.03671e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64777 | 0.64777 | 0.64777 | 0.0 | 78.22 Neigh | 0.074163 | 0.074163 | 0.074163 | 0.0 | 8.96 Comm | 0.031724 | 0.031724 | 0.031724 | 0.0 | 3.83 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.06 Other | | 0.07384 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436855 -2309.0449 -2309.0449 -1040.2432 441.01181 -204.20408 -3357.5373 -2309.0449 0 1436900 -2309.0487 -2309.0487 34.471018 26.366841 25.022736 52.023477 -2309.0487 0 1437000 -2309.0489 -2309.0489 -100.82162 -90.318771 -40.210171 -171.93593 -2309.0489 0 1437100 -2309.0489 -2309.0489 1.9309016 -1.0329079 4.6562876 2.1693251 -2309.0489 0 1437200 -2309.0489 -2309.0489 2.5752136 4.7903315 0.92309577 2.0122135 -2309.0489 0 1437300 -2309.0489 -2309.0489 -0.052852709 -0.012823241 0.012771138 -0.15850603 -2309.0489 0 1437400 -2309.0489 -2309.0489 0.024821236 0.028015007 0.020626024 0.025822675 -2309.0489 0 1437409 -2309.0489 -2309.0489 0.057856622 -0.013969722 0.036864708 0.15067488 -2309.0489 0 Loop time of 0.848535 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.04490763 -2309.04886146 -2309.04886146 Force two-norm initial, final = 3.80962 0.000175894 Force max component initial, final = 3.63836 0.000163278 Final line search alpha, max atom move = 1 0.000163278 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60643 | 0.60643 | 0.60643 | 0.0 | 71.47 Neigh | 0.13832 | 0.13832 | 0.13832 | 0.0 | 16.30 Comm | 0.034346 | 0.034346 | 0.034346 | 0.0 | 4.05 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.06 Other | | 0.06881 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 152 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437409 -2309.4316 -2309.4316 -1892.6885 680.13396 -363.41764 -5994.7817 -2309.4316 0 1437500 -2309.4441 -2309.4441 -104.06394 136.2015 -125.68705 -322.70626 -2309.4441 0 1437600 -2309.4444 -2309.4444 -21.477157 -26.472535 -26.278084 -11.680853 -2309.4444 0 1437700 -2309.4444 -2309.4444 -1.5030074 0.98995389 2.5488161 -8.0477922 -2309.4444 0 1437800 -2309.4444 -2309.4444 0.35650892 0.74479737 0.19539354 0.12933584 -2309.4444 0 1437900 -2309.4444 -2309.4444 -0.018062923 -0.017412363 0.097301546 -0.13407795 -2309.4444 0 1438000 -2309.4444 -2309.4444 -0.076258408 -0.16140042 -0.022736496 -0.04463831 -2309.4444 0 1438100 -2309.4444 -2309.4444 -0.0012687134 0.00054675575 -0.0094976424 0.0051447464 -2309.4444 0 1438200 -2309.4444 -2309.4444 -1.3422157e-07 -3.4096869e-06 4.0045523e-06 -9.975301e-07 -2309.4444 0 1438215 -2309.4444 -2309.4444 -3.027911e-08 -6.6649454e-08 -1.9809463e-07 1.7390676e-07 -2309.4444 0 Loop time of 1.20219 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 = -2309.43159924 -2309.44438501 -2309.44438501 Force two-norm initial, final = 6.78676 3.92712e-10 Force max component initial, final = 6.49563 2.14614e-10 Final line search alpha, max atom move = 1 2.14614e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88134 | 0.88134 | 0.88134 | 0.0 | 73.31 Neigh | 0.1729 | 0.1729 | 0.1729 | 0.0 | 14.38 Comm | 0.047673 | 0.047673 | 0.047673 | 0.0 | 3.97 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.06 Other | | 0.09939 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 192 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438215 -2309.9923 -2309.9923 -2709.9316 901.31022 -500.04544 -8531.0596 -2309.9923 0 1438300 -2310.0185 -2310.0185 -76.275543 -41.232356 178.92958 -366.52385 -2310.0185 0 1438400 -2310.0187 -2310.0187 102.59208 274.66332 59.237951 -26.125034 -2310.0187 0 1438500 -2310.0187 -2310.0187 -2.4561104 -3.8053311 1.3766893 -4.9396894 -2310.0187 0 1438600 -2310.0187 -2310.0187 0.12200586 -1.9628009 -0.015327303 2.3441458 -2310.0187 0 1438700 -2310.0187 -2310.0187 -0.22740473 -0.74274854 -0.62676408 0.68729841 -2310.0187 0 1438786 -2310.0187 -2310.0187 -0.081160137 0.14345411 -0.14131333 -0.2456212 -2310.0187 0 Loop time of 0.876125 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.99230431 -2310.01874204 -2310.01874204 Force two-norm initial, final = 9.65084 0.000424121 Force max component initial, final = 9.24236 0.000266101 Final line search alpha, max atom move = 1 0.000266101 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62558 | 0.62558 | 0.62558 | 0.0 | 71.40 Neigh | 0.14372 | 0.14372 | 0.14372 | 0.0 | 16.40 Comm | 0.035332 | 0.035332 | 0.035332 | 0.0 | 4.03 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.06 Other | | 0.07089 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 160 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438786 -2310.7311 -2310.7311 -3592.9383 1009.5357 -740.89192 -11047.459 -2310.7311 0 1438800 -2310.7669 -2310.7669 -597.38387 -845.28902 -358.2689 -588.59368 -2310.7669 0 1438900 -2310.7757 -2310.7757 -104.19733 -254.12483 143.38688 -201.85405 -2310.7757 0 1439000 -2310.7759 -2310.7759 2.5283909 -26.750904 15.413282 18.922795 -2310.7759 0 1439100 -2310.776 -2310.776 1.5371827 11.383254 11.765874 -18.537579 -2310.776 0 1439200 -2310.776 -2310.776 2.9995168 4.6875419 4.4583602 -0.14735181 -2310.776 0 1439300 -2310.776 -2310.776 0.084340952 0.86094688 -0.96466352 0.35673949 -2310.776 0 1439400 -2310.776 -2310.776 0.56903233 0.62954733 0.98765534 0.08989433 -2310.776 0 1439500 -2310.776 -2310.776 -0.021139577 -0.019838949 -0.021138012 -0.022441769 -2310.776 0 1439600 -2310.776 -2310.776 -5.869702e-05 -4.2986096e-05 -6.4033968e-05 -6.9070995e-05 -2310.776 0 1439700 -2310.776 -2310.776 9.9741521e-08 -5.3838615e-07 -2.4303151e-06 3.2679258e-06 -2310.776 0 1439716 -2310.776 -2310.776 1.4176364e-07 2.6208819e-07 -1.6852698e-07 3.3172972e-07 -2310.776 0 Loop time of 1.38736 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.73106452 -2310.77595568 -2310.77595568 Force two-norm initial, final = 12.4844 5.01433e-10 Force max component initial, final = 11.9659 3.59309e-10 Final line search alpha, max atom move = 1 3.59309e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0225 | 1.0225 | 1.0225 | 0.0 | 73.70 Neigh | 0.19324 | 0.19324 | 0.19324 | 0.0 | 13.93 Comm | 0.054783 | 0.054783 | 0.054783 | 0.0 | 3.95 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.05 Other | | 0.1158 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 212 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439716 -2311.6486 -2311.6486 -4352.409 1160.4015 -858.251 -13359.377 -2311.6486 0 1439800 -2311.7134 -2311.7134 715.18864 337.80612 1410.1579 397.60192 -2311.7134 0 1439900 -2311.7157 -2311.7157 0.99098915 32.475215 -26.729926 -2.772321 -2311.7157 0 1440000 -2311.7157 -2311.7157 -1.3893702 -2.7262981 -1.7520964 0.31028404 -2311.7157 0 1440100 -2311.7157 -2311.7157 -1.2490461 -0.67824707 -1.4862264 -1.5826648 -2311.7157 0 1440200 -2311.7157 -2311.7157 0.71818037 -0.32450415 -0.13581813 2.6148634 -2311.7157 0 1440300 -2311.7157 -2311.7157 -0.11475172 0.082604732 -0.17679988 -0.25006002 -2311.7157 0 1440400 -2311.7157 -2311.7157 0.0042506858 0.074449556 -0.031346909 -0.030350589 -2311.7157 0 1440500 -2311.7157 -2311.7157 0.0091128461 0.0020521018 -0.0081272865 0.033413723 -2311.7157 0 1440600 -2311.7157 -2311.7157 0.00095090409 0.00051306292 0.0012202169 0.0011194324 -2311.7157 0 1440627 -2311.7157 -2311.7157 -0.00013789255 -0.00089025783 1.3314896e-06 0.0004752487 -2311.7157 0 Loop time of 1.40175 on 1 procs for 911 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.64862254 -2311.71574432 -2311.71574432 Force two-norm initial, final = 15.0914 1.17482e-06 Force max component initial, final = 14.4657 9.63589e-07 Final line search alpha, max atom move = 1 9.63589e-07 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99763 | 0.99763 | 0.99763 | 0.0 | 71.17 Neigh | 0.23338 | 0.23338 | 0.23338 | 0.0 | 16.65 Comm | 0.056558 | 0.056558 | 0.056558 | 0.0 | 4.03 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.06 Other | | 0.1132 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 260 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440627 -2312.74 -2312.74 -4977.4777 1299.9088 -953.0517 -15279.29 -2312.74 0 1440700 -2312.8281 -2312.8281 -607.1157 88.811574 -780.03916 -1130.1195 -2312.8281 0 1440800 -2312.8304 -2312.8304 169.37362 69.671836 235.72122 202.72782 -2312.8304 0 1440900 -2312.8305 -2312.8305 -7.1412632 -1.9227382 -25.514091 6.0130401 -2312.8305 0 1441000 -2312.8305 -2312.8305 -0.93303525 -0.69224375 -4.3350291 2.2281671 -2312.8305 0 1441100 -2312.8305 -2312.8305 0.73995185 0.98350816 0.44995022 0.78639716 -2312.8305 0 1441200 -2312.8305 -2312.8305 -0.00080103685 -0.0039675879 0.0025621105 -0.00099763312 -2312.8305 0 1441300 -2312.8305 -2312.8305 0.00070011677 -0.0025274657 0.0027114646 0.0019163514 -2312.8305 0 1441400 -2312.8305 -2312.8305 -1.1769088e-05 -1.9336989e-05 -8.9875793e-06 -6.9826962e-06 -2312.8305 0 1441442 -2312.8305 -2312.8305 2.7562551e-08 -6.5248018e-08 -4.1088339e-08 1.8902401e-07 -2312.8305 0 Loop time of 1.30435 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.74004813 -2312.83053075 -2312.83053075 Force two-norm initial, final = 17.2697 3.40252e-10 Force max component initial, final = 16.5387 2.04608e-10 Final line search alpha, max atom move = 1 2.04608e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90985 | 0.90985 | 0.90985 | 0.0 | 69.75 Neigh | 0.23803 | 0.23803 | 0.23803 | 0.0 | 18.25 Comm | 0.053185 | 0.053185 | 0.053185 | 0.0 | 4.08 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.05 Other | | 0.1024 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 264 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441442 -2313.9837 -2313.9837 -5647.0906 1234.7826 -1111.7255 -17064.329 -2313.9837 0 1441500 -2314.0921 -2314.0921 -539.09093 -1893.0786 267.37199 8.4338047 -2314.0921 0 1441600 -2314.097 -2314.097 -146.09804 -188.44884 -167.85027 -81.995031 -2314.097 0 1441700 -2314.0972 -2314.0972 0.80284949 1.7326704 -1.0694758 1.7453538 -2314.0972 0 1441800 -2314.0972 -2314.0972 -13.033917 -22.47239 6.3587825 -22.988143 -2314.0972 0 1441900 -2314.0972 -2314.0972 -0.72393538 -0.72456091 0.22975257 -1.6769978 -2314.0972 0 1442000 -2314.0972 -2314.0972 -0.12803658 -0.094381288 -0.15743197 -0.13229649 -2314.0972 0 1442009 -2314.0972 -2314.0972 0.27072623 0.47691313 0.041179031 0.29408653 -2314.0972 0 Loop time of 0.978672 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 = -2313.98366587 -2314.09719303 -2314.09719303 Force two-norm initial, final = 19.2652 0.000712223 Force max component initial, final = 18.4633 0.000515733 Final line search alpha, max atom move = 1 0.000515733 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62376 | 0.62376 | 0.62376 | 0.0 | 63.74 Neigh | 0.23977 | 0.23977 | 0.23977 | 0.0 | 24.50 Comm | 0.042631 | 0.042631 | 0.042631 | 0.0 | 4.36 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.05 Other | | 0.07192 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 266 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442009 -2315.3373 -2315.3373 -5818.6568 1221.414 -1032.791 -17644.593 -2315.3373 0 1442100 -2315.4637 -2315.4637 256.3411 -178.87581 888.94019 58.958915 -2315.4637 0 1442200 -2315.4643 -2315.4643 2.2580515 10.001765 -9.2948656 6.0672549 -2315.4643 0 1442300 -2315.4643 -2315.4643 -12.808267 -17.270545 -27.047609 5.8933515 -2315.4643 0 1442400 -2315.4643 -2315.4643 -3.3687059 -2.2178002 0.46452943 -8.3528468 -2315.4643 0 1442500 -2315.4643 -2315.4643 0.062517223 -2.2309016 2.82274 -0.40428675 -2315.4643 0 1442600 -2315.4643 -2315.4643 -0.51425288 -1.1725666 0.95190871 -1.3221007 -2315.4643 0 1442700 -2315.4643 -2315.4643 -0.4569305 0.83404305 -1.8743014 -0.33053319 -2315.4643 0 1442800 -2315.4643 -2315.4643 0.17572411 0.5883187 -0.67556238 0.61441601 -2315.4643 0 1442813 -2315.4643 -2315.4643 -0.36444991 -0.32946437 -0.20913223 -0.55475314 -2315.4643 0 Loop time of 1.30048 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 = -2315.33733282 -2315.46434386 -2315.46434386 Force two-norm initial, final = 19.9409 0.000777978 Force max component initial, final = 19.0826 0.000599995 Final line search alpha, max atom move = 1 0.000599995 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87731 | 0.87731 | 0.87731 | 0.0 | 67.46 Neigh | 0.26454 | 0.26454 | 0.26454 | 0.0 | 20.34 Comm | 0.056151 | 0.056151 | 0.056151 | 0.0 | 4.32 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.05 Other | | 0.1017 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 296 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442813 -2316.712 -2316.712 -5764.0085 994.59982 -941.26008 -17345.365 -2316.712 0 1442900 -2316.8313 -2316.8313 156.3965 120.11234 351.50112 -2.4239745 -2316.8313 0 1443000 -2316.836 -2316.836 132.85159 254.19866 56.812892 87.543211 -2316.836 0 1443100 -2316.8362 -2316.8362 14.497272 23.006762 21.868612 -1.3835582 -2316.8362 0 1443200 -2316.8363 -2316.8363 -1.3835924 -3.1729356 5.360835 -6.3386766 -2316.8363 0 1443300 -2316.8363 -2316.8363 -0.046764819 -0.43383001 -1.271794 1.5653295 -2316.8363 0 1443400 -2316.8363 -2316.8363 -0.80214313 -1.5458692 0.76033744 -1.6208976 -2316.8363 0 1443500 -2316.8363 -2316.8363 0.0094527516 0.0052924678 0.018003904 0.005061883 -2316.8363 0 1443600 -2316.8363 -2316.8363 -1.5765832e-06 -1.8787001e-05 1.8324766e-05 -4.2675142e-06 -2316.8363 0 1443700 -2316.8363 -2316.8363 1.6531135e-07 3.0671416e-07 3.4178172e-07 -1.5256183e-07 -2316.8363 0 1443800 -2316.8363 -2316.8363 3.6641531e-07 3.9978996e-07 9.2407723e-07 -2.2462127e-07 -2316.8363 0 1443822 -2316.8363 -2316.8363 2.6489238e-07 -5.4813562e-08 6.9945996e-08 7.795447e-07 -2316.8363 0 Loop time of 1.53872 on 1 procs for 1009 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.71199865 -2316.83627113 -2316.83627113 Force two-norm initial, final = 19.5948 8.79622e-10 Force max component initial, final = 18.7503 8.42748e-10 Final line search alpha, max atom move = 1 8.42748e-10 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0942 | 1.0942 | 1.0942 | 0.0 | 71.11 Neigh | 0.25533 | 0.25533 | 0.25533 | 0.0 | 16.59 Comm | 0.062764 | 0.062764 | 0.062764 | 0.0 | 4.08 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.06 Other | | 0.1254 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 286 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443822 -2317.9606 -2317.9606 -5232.909 506.73193 -826.24422 -15379.215 -2317.9606 0 1443900 -2318.0557 -2318.0557 62.094593 20.988987 70.078245 95.216548 -2318.0557 0 1444000 -2318.0586 -2318.0586 6.565837 12.201321 10.141378 -2.6451878 -2318.0586 0 1444100 -2318.0586 -2318.0586 4.2114421 -9.3892569 7.2729198 14.750663 -2318.0586 0 1444200 -2318.0586 -2318.0586 1.0272743 4.1786554 -6.9454504 5.848618 -2318.0586 0 1444300 -2318.0586 -2318.0586 0.93135182 -0.4298769 1.0005982 2.2233341 -2318.0586 0 1444400 -2318.0586 -2318.0586 0.01287611 0.02631871 0.0099684266 0.0023411938 -2318.0586 0 1444500 -2318.0586 -2318.0586 -0.030827565 -0.064793329 -0.017250982 -0.010438385 -2318.0586 0 1444600 -2318.0586 -2318.0586 0.00033772452 0.00055534857 0.0008842861 -0.0004264611 -2318.0586 0 1444662 -2318.0586 -2318.0586 -4.0375773e-07 -7.3866952e-07 -3.0215752e-07 -1.7044615e-07 -2318.0586 0 Loop time of 1.25465 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.96055935 -2318.05864615 -2318.05864615 Force two-norm initial, final = 17.3595 3.70249e-09 Force max component initial, final = 16.6177 7.97745e-10 Final line search alpha, max atom move = 1 7.97745e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91158 | 0.91158 | 0.91158 | 0.0 | 72.66 Neigh | 0.18753 | 0.18753 | 0.18753 | 0.0 | 14.95 Comm | 0.050238 | 0.050238 | 0.050238 | 0.0 | 4.00 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.06 Other | | 0.1044 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 210 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444662 -2318.8814 -2318.8814 -3787.1957 42.175497 -368.8807 -11034.882 -2318.8814 0 1444700 -2318.9274 -2318.9274 346.31185 690.05753 489.87615 -140.99812 -2318.9274 0 1444800 -2318.931 -2318.931 325.51903 313.11756 538.6676 124.77191 -2318.931 0 1444900 -2318.9311 -2318.9311 -8.8729749 -27.787724 3.5439668 -2.3751676 -2318.9311 0 1445000 -2318.9311 -2318.9311 -2.5795328 -1.5670112 -3.1913857 -2.9802015 -2318.9311 0 1445100 -2318.9311 -2318.9311 -4.9617819 -7.8994194 -3.4717898 -3.5141365 -2318.9311 0 1445200 -2318.9311 -2318.9311 1.2815266 -1.565413 1.9790792 3.4309135 -2318.9311 0 1445300 -2318.9311 -2318.9311 -0.70898477 -0.026209329 -0.70415919 -1.3965858 -2318.9311 0 1445400 -2318.9311 -2318.9311 0.075239027 0.75999407 -0.50093242 -0.033344578 -2318.9311 0 1445463 -2318.9311 -2318.9311 0.0065344211 0.0081107118 0.007634623 0.0038579284 -2318.9311 0 Loop time of 1.27778 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.88143452 -2318.93112819 -2318.93112819 Force two-norm initial, final = 12.4466 1.80803e-05 Force max component initial, final = 11.9189 8.75742e-06 Final line search alpha, max atom move = 1 8.75742e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8692 | 0.8692 | 0.8692 | 0.0 | 68.02 Neigh | 0.2543 | 0.2543 | 0.2543 | 0.0 | 19.90 Comm | 0.053535 | 0.053535 | 0.053535 | 0.0 | 4.19 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.05 Other | | 0.0999 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 284 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445463 -2319.2622 -2319.2622 -1496.0574 -465.75356 321.44013 -4343.8588 -2319.2622 0 1445500 -2319.2691 -2319.2691 -372.17532 257.90347 -584.91198 -789.51745 -2319.2691 0 1445600 -2319.2697 -2319.2697 85.993095 207.29106 54.003842 -3.3156199 -2319.2697 0 1445700 -2319.2697 -2319.2697 2.5261809 -2.8062981 0.29233548 10.092505 -2319.2697 0 1445800 -2319.2697 -2319.2697 2.3874078 -12.389075 20.037021 -0.48572248 -2319.2697 0 1445900 -2319.2697 -2319.2697 1.2801711 0.52998091 0.7877615 2.522771 -2319.2697 0 1446000 -2319.2697 -2319.2697 0.13433215 0.21419974 0.073978915 0.11481779 -2319.2697 0 1446033 -2319.2697 -2319.2697 0.0077409333 0.018404001 -0.06358451 0.068403309 -2319.2697 0 Loop time of 0.926313 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.2621863 -2319.26969044 -2319.26969044 Force two-norm initial, final = 4.93912 0.000104847 Force max component initial, final = 4.69065 7.38662e-05 Final line search alpha, max atom move = 1 7.38662e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61928 | 0.61928 | 0.61928 | 0.0 | 66.85 Neigh | 0.19657 | 0.19657 | 0.19657 | 0.0 | 21.22 Comm | 0.039002 | 0.039002 | 0.039002 | 0.0 | 4.21 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.05 Other | | 0.07088 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 220 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 : 1446033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446033 -2319.0005 -2319.0005 1191.0596 -1076.8947 1064.968 3585.1055 -2319.0005 0 1446100 -2319.0052 -2319.0052 -1.6042286 -3.0503439 -7.6598277 5.8974859 -2319.0052 0 1446200 -2319.0054 -2319.0054 1.3047392 -1.0180742 -6.3833911 11.315683 -2319.0054 0 1446300 -2319.0054 -2319.0054 0.48801129 1.5343575 0.72405997 -0.79438364 -2319.0054 0 1446400 -2319.0054 -2319.0054 -0.39075054 -0.80988148 1.4021095 -1.7644796 -2319.0054 0 1446451 -2319.0054 -2319.0054 0.082200593 0.34607043 0.19108112 -0.29054977 -2319.0054 0 Loop time of 0.647676 on 1 procs for 418 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.00047384 -2319.00538828 -2319.00538828 Force two-norm initial, final = 4.361 0.000644238 Force max component initial, final = 3.87094 0.000373718 Final line search alpha, max atom move = 1 0.000373718 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4614 | 0.4614 | 0.4614 | 0.0 | 71.24 Neigh | 0.10784 | 0.10784 | 0.10784 | 0.0 | 16.65 Comm | 0.026114 | 0.026114 | 0.026114 | 0.0 | 4.03 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.05 Other | | 0.05189 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 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 : 1446451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446451 -2318.1875 -2318.1875 3585.1014 -1739.5433 1713.4933 10781.354 -2318.1875 0 1446500 -2318.2283 -2318.2283 -131.11718 -108.90945 -178.15589 -106.2862 -2318.2283 0 1446600 -2318.2298 -2318.2298 26.96671 -95.157852 129.44213 46.615857 -2318.2298 0 1446700 -2318.2298 -2318.2298 8.4337212 9.8219664 7.3940976 8.0850997 -2318.2298 0 1446800 -2318.2298 -2318.2298 -1.1670315 -0.7414046 -1.3472149 -1.4124749 -2318.2298 0 1446900 -2318.2298 -2318.2298 0.17133662 0.28770789 -0.073651812 0.29995378 -2318.2298 0 Loop time of 0.767343 on 1 procs for 449 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.18749041 -2318.22980495 -2318.22980495 Force two-norm initial, final = 12.4498 0.00049638 Force max component initial, final = 11.6418 0.000323873 Final line search alpha, max atom move = 1 0.000323873 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49281 | 0.49281 | 0.49281 | 0.0 | 64.22 Neigh | 0.18384 | 0.18384 | 0.18384 | 0.0 | 23.96 Comm | 0.033308 | 0.033308 | 0.033308 | 0.0 | 4.34 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.05 Other | | 0.05689 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 205 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446900 -2317.0456 -2317.0456 5479.2523 -1846.685 2161.2224 16123.219 -2317.0456 0 1447000 -2317.1322 -2317.1322 308.37761 -251.53139 471.60944 705.05477 -2317.1322 0 1447100 -2317.1333 -2317.1333 -38.122017 34.741918 -76.024157 -73.083813 -2317.1333 0 1447200 -2317.1333 -2317.1333 -82.597831 -56.343826 -66.012609 -125.43706 -2317.1333 0 1447300 -2317.1333 -2317.1333 -2.6581301 -4.3983061 1.756617 -5.332701 -2317.1333 0 1447400 -2317.1333 -2317.1333 -1.440324 -1.3351324 -0.78928309 -2.1965565 -2317.1333 0 1447500 -2317.1333 -2317.1333 0.18180235 0.24019986 0.23804903 0.067158166 -2317.1333 0 1447600 -2317.1333 -2317.1333 -0.10539815 -0.087903072 0.089588131 -0.31787951 -2317.1333 0 1447640 -2317.1333 -2317.1333 -0.041842078 -0.066895447 0.00038121145 -0.059011998 -2317.1333 0 Loop time of 1.22612 on 1 procs for 740 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.04555128 -2317.13329561 -2317.13329561 Force two-norm initial, final = 18.4193 0.000202477 Force max component initial, final = 17.4139 7.22861e-05 Final line search alpha, max atom move = 1 7.22861e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8026 | 0.8026 | 0.8026 | 0.0 | 65.46 Neigh | 0.27699 | 0.27699 | 0.27699 | 0.0 | 22.59 Comm | 0.052465 | 0.052465 | 0.052465 | 0.0 | 4.28 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.05 Other | | 0.09327 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 309 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447640 -2315.7973 -2315.7973 6164.0104 -2058.2751 2210.9273 18339.379 -2315.7973 0 1447700 -2315.9043 -2315.9043 -155.61759 -332.60688 -192.71924 58.473362 -2315.9043 0 1447800 -2315.9084 -2315.9084 41.689315 91.68904 0.45213694 32.926768 -2315.9084 0 1447900 -2315.9086 -2315.9086 -19.534233 -14.69275 -11.499773 -32.410176 -2315.9086 0 1448000 -2315.9086 -2315.9086 -0.43722809 1.4895463 -2.7360052 -0.065225434 -2315.9086 0 1448100 -2315.9086 -2315.9086 -0.18200308 -0.43570806 0.32868465 -0.43898583 -2315.9086 0 1448200 -2315.9086 -2315.9086 -0.028463514 -0.067674358 0.020257054 -0.037973239 -2315.9086 0 1448300 -2315.9086 -2315.9086 -0.006262911 0.069125321 -0.033749815 -0.054164239 -2315.9086 0 1448400 -2315.9086 -2315.9086 -8.4947361e-05 -0.0024302091 0.0017280476 0.00044731938 -2315.9086 0 1448414 -2315.9086 -2315.9086 -8.7394925e-05 -7.4557449e-05 -0.00011692555 -7.070178e-05 -2315.9086 0 Loop time of 1.20784 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.79734749 -2315.9085822 -2315.9085822 Force two-norm initial, final = 20.9166 1.96713e-07 Force max component initial, final = 19.8142 1.26368e-07 Final line search alpha, max atom move = 1 1.26368e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84794 | 0.84794 | 0.84794 | 0.0 | 70.20 Neigh | 0.21184 | 0.21184 | 0.21184 | 0.0 | 17.54 Comm | 0.049751 | 0.049751 | 0.049751 | 0.0 | 4.12 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.06 Other | | 0.09748 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 235 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448414 -2316.6727 -2316.6727 -3614.5167 -737.41239 447.69 -10553.828 -2316.6727 0 1448500 -2316.7152 -2316.7152 -84.913477 170.19085 -206.57733 -218.35395 -2316.7152 0 1448600 -2316.7163 -2316.7163 -34.058615 5.8363986 -60.227747 -47.784496 -2316.7163 0 1448700 -2316.7163 -2316.7163 0.43570904 1.0340211 4.5794789 -4.3063729 -2316.7163 0 1448800 -2316.7163 -2316.7163 2.5900228 3.3533187 -1.457437 5.8741867 -2316.7163 0 1448900 -2316.7163 -2316.7163 -0.0021805118 -0.0013092999 -0.0032661065 -0.001966129 -2316.7163 0 1449000 -2316.7163 -2316.7163 -3.5121169e-05 -4.090533e-05 -1.7151648e-05 -4.7306528e-05 -2316.7163 0 1449100 -2316.7163 -2316.7163 -3.526261e-08 4.5571463e-07 7.4149102e-07 -1.3029935e-06 -2316.7163 0 1449102 -2316.7163 -2316.7163 2.0821336e-07 1.7834852e-07 1.7879347e-07 2.6749811e-07 -2316.7163 0 Loop time of 1.05025 on 1 procs for 688 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 = -2316.6726628 -2316.71627192 -2316.71627192 Force two-norm initial, final = 11.9232 4.9117e-10 Force max component initial, final = 11.407 2.89132e-10 Final line search alpha, max atom move = 1 2.89132e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75469 | 0.75469 | 0.75469 | 0.0 | 71.86 Neigh | 0.16535 | 0.16535 | 0.16535 | 0.0 | 15.74 Comm | 0.042726 | 0.042726 | 0.042726 | 0.0 | 4.07 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.05 Other | | 0.08675 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 184 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449102 -2315.4444 -2315.4444 5869.4054 -2359.185 2481.6182 17485.783 -2315.4444 0 1449200 -2315.545 -2315.545 -609.8475 -621.01239 -451.53669 -756.99343 -2315.545 0 1449300 -2315.5458 -2315.5458 20.199867 48.013351 -15.817362 28.403612 -2315.5458 0 1449400 -2315.5458 -2315.5458 -10.747072 -14.605614 0.37641021 -18.012012 -2315.5458 0 1449500 -2315.5458 -2315.5458 2.0038088 -2.2780779 7.4218355 0.86766877 -2315.5458 0 1449600 -2315.5458 -2315.5458 1.0786867 1.1366094 1.5739065 0.5255444 -2315.5458 0 1449700 -2315.5458 -2315.5458 -0.91541294 -1.1083223 -0.0302302 -1.6076864 -2315.5458 0 1449762 -2315.5458 -2315.5458 -0.067119181 0.12410335 -0.25766826 -0.067792625 -2315.5458 0 Loop time of 1.12135 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.44441982 -2315.54583681 -2315.54583681 Force two-norm initial, final = 20.046 0.000341102 Force max component initial, final = 18.8943 0.000278509 Final line search alpha, max atom move = 1 0.000278509 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72196 | 0.72196 | 0.72196 | 0.0 | 64.38 Neigh | 0.26695 | 0.26695 | 0.26695 | 0.0 | 23.81 Comm | 0.048385 | 0.048385 | 0.048385 | 0.0 | 4.31 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.05 Other | | 0.08338 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59659 ave 59659 max 59659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59659 Ave neighs/atom = 514.302 Neighbor list builds = 295 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449762 -2314.3636 -2314.3636 5659.2596 -2043.9478 2208.2011 16813.525 -2314.3636 0 1449800 -2314.4472 -2314.4472 383.26525 894.8984 730.31169 -475.41433 -2314.4472 0 1449900 -2314.454 -2314.454 15.680375 -255.96765 397.73827 -94.729489 -2314.454 0 1450000 -2314.4544 -2314.4544 10.436706 16.870207 7.56328 6.8766321 -2314.4544 0 1450100 -2314.4544 -2314.4544 0.36949085 -2.4567101 1.0246742 2.5405085 -2314.4544 0 1450200 -2314.4544 -2314.4544 0.67087125 -2.5934897 -1.2081654 5.8142688 -2314.4544 0 1450300 -2314.4544 -2314.4544 0.2759903 0.14412382 0.059164799 0.62468226 -2314.4544 0 1450400 -2314.4544 -2314.4544 -0.28747395 -0.57458383 -0.44409553 0.15625752 -2314.4544 0 1450500 -2314.4544 -2314.4544 -0.068692986 0.46495345 -0.025888857 -0.64514355 -2314.4544 0 1450525 -2314.4544 -2314.4544 0.30349169 0.43861151 0.12322312 0.34864043 -2314.4544 0 Loop time of 1.22329 on 1 procs for 763 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.36363972 -2314.45439548 -2314.45439548 Force two-norm initial, final = 19.1911 0.000739312 Force max component initial, final = 18.1747 0.000474341 Final line search alpha, max atom move = 1 0.000474341 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8366 | 0.8366 | 0.8366 | 0.0 | 68.39 Neigh | 0.24029 | 0.24029 | 0.24029 | 0.0 | 19.64 Comm | 0.050472 | 0.050472 | 0.050472 | 0.0 | 4.13 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.06 Other | | 0.09506 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 265 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450525 -2313.431 -2313.431 4830.979 -1925.3794 1834.9669 14583.35 -2313.431 0 1450600 -2313.4996 -2313.4996 -640.29481 -704.9695 -825.96712 -389.9478 -2313.4996 0 1450700 -2313.5005 -2313.5005 -0.30865539 -16.560884 42.801181 -27.166264 -2313.5005 0 1450800 -2313.5006 -2313.5006 -1.5420605 -4.9571431 -0.60311436 0.93407586 -2313.5006 0 1450900 -2313.5006 -2313.5006 -1.2780772 -2.0577182 1.0664598 -2.8429733 -2313.5006 0 1451000 -2313.5006 -2313.5006 1.5694537 -0.27622571 3.5220106 1.4625762 -2313.5006 0 1451068 -2313.5006 -2313.5006 0.22950804 0.042930991 0.18770126 0.45789187 -2313.5006 0 Loop time of 0.946905 on 1 procs for 543 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 = -2313.43096981 -2313.50058264 -2313.50058264 Force two-norm initial, final = 16.6651 0.000585679 Force max component initial, final = 15.7699 0.000495133 Final line search alpha, max atom move = 1 0.000495133 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59657 | 0.59657 | 0.59657 | 0.0 | 63.00 Neigh | 0.24204 | 0.24204 | 0.24204 | 0.0 | 25.56 Comm | 0.039702 | 0.039702 | 0.039702 | 0.0 | 4.19 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.05 Other | | 0.06801 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59675 ave 59675 max 59675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59675 Ave neighs/atom = 514.44 Neighbor list builds = 245 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451068 -2312.6676 -2312.6676 4040.3963 -1463.1197 1497.7542 12086.555 -2312.6676 0 1451100 -2312.7119 -2312.7119 -738.6058 -1199.6813 -139.5019 -876.63421 -2312.7119 0 1451200 -2312.7154 -2312.7154 24.334158 45.437202 65.915348 -38.350076 -2312.7154 0 1451300 -2312.7156 -2312.7156 -6.3425546 -25.169532 34.593735 -28.451866 -2312.7156 0 1451400 -2312.7156 -2312.7156 -2.3520737 -6.8301852 -2.4351798 2.2091437 -2312.7156 0 1451500 -2312.7156 -2312.7156 2.8382218 9.9996807 1.2328177 -2.717833 -2312.7156 0 1451600 -2312.7156 -2312.7156 -4.0697577 -5.2259583 -2.5288389 -4.4544759 -2312.7156 0 1451700 -2312.7156 -2312.7156 -1.6285067 -1.7287083 -2.3601187 -0.79669327 -2312.7156 0 1451800 -2312.7156 -2312.7156 -0.063260881 -0.060433871 -0.13478912 0.0054403434 -2312.7156 0 1451900 -2312.7156 -2312.7156 -0.0020546772 -0.0048450278 -0.014487862 0.013168859 -2312.7156 0 1452000 -2312.7156 -2312.7156 -0.00020607227 -0.00056528852 -9.3256024e-05 4.032773e-05 -2312.7156 0 1452012 -2312.7156 -2312.7156 -1.314255e-05 -0.00012070183 6.5188861e-05 1.6085314e-05 -2312.7156 0 Loop time of 1.4289 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 = -2312.66764261 -2312.71558487 -2312.71558487 Force two-norm initial, final = 13.7856 1.71789e-07 Force max component initial, final = 13.0742 1.30608e-07 Final line search alpha, max atom move = 1 1.30608e-07 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.033 | 1.033 | 1.033 | 0.0 | 72.29 Neigh | 0.22072 | 0.22072 | 0.22072 | 0.0 | 15.45 Comm | 0.056928 | 0.056928 | 0.056928 | 0.0 | 3.98 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.06 Other | | 0.1172 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 245 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452012 -2312.0828 -2312.0828 3055.5286 -1217.136 1109.3682 9274.3535 -2312.0828 0 1452100 -2312.111 -2312.111 -254.7885 -157.02806 -318.18537 -289.15208 -2312.111 0 1452200 -2312.1113 -2312.1113 -5.0740268 -13.035446 9.3014947 -11.488129 -2312.1113 0 1452300 -2312.1113 -2312.1113 4.2978013 18.196861 1.1676227 -6.4710798 -2312.1113 0 1452400 -2312.1113 -2312.1113 0.28137593 0.76750878 0.62949626 -0.55287724 -2312.1113 0 1452500 -2312.1113 -2312.1113 0.21380389 -0.26102888 0.9364709 -0.034030367 -2312.1113 0 1452600 -2312.1113 -2312.1113 0.015215611 -0.0041183139 0.011073889 0.038691259 -2312.1113 0 1452643 -2312.1113 -2312.1113 -0.007049918 0.010804848 -0.021877598 -0.010077004 -2312.1113 0 Loop time of 0.983085 on 1 procs for 631 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.08279865 -2312.11134067 -2312.11134067 Force two-norm initial, final = 10.5836 3.19146e-05 Force max component initial, final = 10.0351 2.36768e-05 Final line search alpha, max atom move = 1 2.36768e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69092 | 0.69092 | 0.69092 | 0.0 | 70.28 Neigh | 0.17337 | 0.17337 | 0.17337 | 0.0 | 17.64 Comm | 0.039663 | 0.039663 | 0.039663 | 0.0 | 4.03 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.06 Other | | 0.07846 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 Neighbor list builds = 191 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452643 -2311.6794 -2311.6794 2101.5443 -915.58319 775.23876 6444.9774 -2311.6794 0 1452700 -2311.6928 -2311.6928 -301.69207 -121.61172 -679.12718 -104.33733 -2311.6928 0 1452800 -2311.6932 -2311.6932 3.6626935 1.0378392 -2.5622963 12.512537 -2311.6932 0 1452900 -2311.6932 -2311.6932 -1.5996146 -8.6736412 5.9937347 -2.1189373 -2311.6932 0 1453000 -2311.6932 -2311.6932 -0.44957139 -0.34973334 -0.20270561 -0.79627523 -2311.6932 0 1453100 -2311.6932 -2311.6932 0.36480217 0.40262137 0.23986199 0.45192317 -2311.6932 0 1453200 -2311.6932 -2311.6932 0.87153568 0.41988591 -2.207086 4.4018072 -2311.6932 0 1453260 -2311.6932 -2311.6932 0.18166358 0.13798278 0.1762659 0.23074206 -2311.6932 0 Loop time of 0.966566 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.67938936 -2311.69318831 -2311.69318831 Force two-norm initial, final = 7.35979 0.000392059 Force max component initial, final = 6.97515 0.000249722 Final line search alpha, max atom move = 1 0.000249722 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67606 | 0.67606 | 0.67606 | 0.0 | 69.94 Neigh | 0.17292 | 0.17292 | 0.17292 | 0.0 | 17.89 Comm | 0.039471 | 0.039471 | 0.039471 | 0.0 | 4.08 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.05 Other | | 0.0775 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59568 ave 59568 max 59568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59568 Ave neighs/atom = 513.517 Neighbor list builds = 190 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453260 -2311.4582 -2311.4582 1291.4462 -338.30949 476.41812 3736.2299 -2311.4582 0 1453300 -2311.4624 -2311.4624 -446.76585 -587.23501 -360.36254 -392.70001 -2311.4624 0 1453400 -2311.4626 -2311.4626 -2.7241811 -1.8135328 -16.565962 10.206951 -2311.4626 0 1453500 -2311.4626 -2311.4626 -0.075811873 0.17439335 -0.19924876 -0.20258021 -2311.4626 0 1453600 -2311.4626 -2311.4626 -0.40679597 -0.23261497 -0.18619065 -0.8015823 -2311.4626 0 1453700 -2311.4626 -2311.4626 -0.12564644 0.3802147 -0.083729597 -0.67342441 -2311.4626 0 1453707 -2311.4626 -2311.4626 0.037981422 0.52089427 0.49304483 -0.89999483 -2311.4626 0 Loop time of 0.692171 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.45821615 -2311.46261261 -2311.46261261 Force two-norm initial, final = 4.23328 0.00151441 Force max component initial, final = 4.04421 0.000974182 Final line search alpha, max atom move = 1 0.000974182 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48925 | 0.48925 | 0.48925 | 0.0 | 70.68 Neigh | 0.11795 | 0.11795 | 0.11795 | 0.0 | 17.04 Comm | 0.028451 | 0.028451 | 0.028451 | 0.0 | 4.11 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.05 Other | | 0.05605 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453707 -2311.4185 -2311.4185 152.64706 -161.37539 20.471269 598.84531 -2311.4185 0 1453800 -2311.4186 -2311.4186 -2.1475836 -6.2517016 1.8351388 -2.0261881 -2311.4186 0 1453900 -2311.4186 -2311.4186 0.70876297 0.64741604 0.19829292 1.2805799 -2311.4186 0 1454000 -2311.4186 -2311.4186 -1.6691703 -0.98250585 -2.0411637 -1.9838414 -2311.4186 0 1454100 -2311.4186 -2311.4186 0.077649828 0.012537787 0.13215098 0.088260717 -2311.4186 0 1454180 -2311.4186 -2311.4186 0.2634677 0.23789648 -0.02963688 0.58214351 -2311.4186 0 Loop time of 0.677234 on 1 procs for 473 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 = -2311.41847736 -2311.41862498 -2311.41862498 Force two-norm initial, final = 0.702175 0.000722974 Force max component initial, final = 0.648269 0.000630187 Final line search alpha, max atom move = 1 0.000630187 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5264 | 0.5264 | 0.5264 | 0.0 | 77.73 Neigh | 0.065659 | 0.065659 | 0.065659 | 0.0 | 9.70 Comm | 0.025672 | 0.025672 | 0.025672 | 0.0 | 3.79 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.06 Other | | 0.05905 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59535 ave 59535 max 59535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59535 Ave neighs/atom = 513.233 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 : 1454180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454180 -2311.5598 -2311.5598 -719.53484 258.97851 -257.84588 -2159.7371 -2311.5598 0 1454200 -2311.5611 -2311.5611 -121.21543 -115.59812 -175.51296 -72.535206 -2311.5611 0 1454300 -2311.5613 -2311.5613 -23.820576 20.477052 -63.186593 -28.752187 -2311.5613 0 1454400 -2311.5613 -2311.5613 18.006666 -2.4550426 32.524897 23.950142 -2311.5613 0 1454500 -2311.5613 -2311.5613 0.316154 0.21956804 -0.11814 0.84703395 -2311.5613 0 1454600 -2311.5613 -2311.5613 -0.05488651 -0.063902553 -0.02686 -0.073896976 -2311.5613 0 1454695 -2311.5613 -2311.5613 0.01448449 0.00030276488 0.0051287688 0.038021937 -2311.5613 0 Loop time of 0.779002 on 1 procs for 515 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.55976321 -2311.56132854 -2311.56132854 Force two-norm initial, final = 2.45443 6.76591e-05 Force max component initial, final = 2.33801 4.11605e-05 Final line search alpha, max atom move = 1 4.11605e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57384 | 0.57384 | 0.57384 | 0.0 | 73.66 Neigh | 0.10954 | 0.10954 | 0.10954 | 0.0 | 14.06 Comm | 0.030662 | 0.030662 | 0.030662 | 0.0 | 3.94 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.06 Other | | 0.06443 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 1454695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454695 -2311.8826 -2311.8826 -1583.5085 739.17854 -572.07504 -4917.6291 -2311.8826 0 1454700 -2311.8881 -2311.8881 -1647.468 -548.63321 -1824.5654 -2569.2055 -2311.8881 0 1454800 -2311.8908 -2311.8908 48.460397 120.90281 3.4840013 20.994384 -2311.8908 0 1454900 -2311.8909 -2311.8909 -13.20114 -45.79899 -1.6567024 7.8522723 -2311.8909 0 1455000 -2311.8909 -2311.8909 1.5221178 5.968755 -1.4830165 0.080614772 -2311.8909 0 1455100 -2311.8909 -2311.8909 0.62235735 1.205601 0.91891301 -0.25744198 -2311.8909 0 1455200 -2311.8909 -2311.8909 0.40296644 0.082443415 1.1621152 -0.03565933 -2311.8909 0 1455300 -2311.8909 -2311.8909 0.086965591 -0.0098944136 0.21889012 0.051901067 -2311.8909 0 1455400 -2311.8909 -2311.8909 -0.027888504 -0.034851728 -0.021676854 -0.02713693 -2311.8909 0 1455455 -2311.8909 -2311.8909 -0.00045223482 0.025792429 -0.021238992 -0.0059101416 -2311.8909 0 Loop time of 1.12535 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.88264074 -2311.89090406 -2311.89090406 Force two-norm initial, final = 5.6088 4.57756e-05 Force max component initial, final = 5.32327 2.7916e-05 Final line search alpha, max atom move = 1 2.7916e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84933 | 0.84933 | 0.84933 | 0.0 | 75.47 Neigh | 0.13828 | 0.13828 | 0.13828 | 0.0 | 12.29 Comm | 0.042974 | 0.042974 | 0.042974 | 0.0 | 3.82 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.05 Other | | 0.09399 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455455 -2312.3869 -2312.3869 -2414.9338 947.58566 -856.10186 -7336.2852 -2312.3869 0 1455500 -2312.4056 -2312.4056 -99.590887 150.85489 -177.66045 -271.9671 -2312.4056 0 1455600 -2312.4066 -2312.4066 11.459835 20.824508 12.357498 1.1975003 -2312.4066 0 1455700 -2312.4066 -2312.4066 3.4577177 -5.8981337 -14.127595 30.398882 -2312.4066 0 1455800 -2312.4066 -2312.4066 -0.0040146447 -0.745367 0.4657032 0.26761986 -2312.4066 0 1455900 -2312.4066 -2312.4066 0.71859084 1.7866273 0.30871032 0.060434917 -2312.4066 0 1456000 -2312.4066 -2312.4066 -0.0024830219 0.0088702323 -0.027973763 0.011654465 -2312.4066 0 1456100 -2312.4066 -2312.4066 -0.00088088481 -0.00088060962 -0.0018231663 6.1121511e-05 -2312.4066 0 1456200 -2312.4066 -2312.4066 -1.7043431e-06 -4.8267421e-06 5.291791e-07 -8.1546631e-07 -2312.4066 0 1456254 -2312.4066 -2312.4066 -4.5702364e-07 -8.9982874e-07 -3.7929239e-07 -9.1949799e-08 -2312.4066 0 Loop time of 1.20486 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 = -2312.38690235 -2312.40659264 -2312.40659264 Force two-norm initial, final = 8.36424 1.16629e-09 Force max component initial, final = 7.94045 9.73725e-10 Final line search alpha, max atom move = 1 9.73725e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89166 | 0.89166 | 0.89166 | 0.0 | 74.01 Neigh | 0.1668 | 0.1668 | 0.1668 | 0.0 | 13.84 Comm | 0.046788 | 0.046788 | 0.046788 | 0.0 | 3.88 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.06 Other | | 0.09878 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 182 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456254 -2313.0705 -2313.0705 -3235.7323 1197.446 -1161.1673 -9743.4756 -2313.0705 0 1456300 -2313.1045 -2313.1045 -402.67067 -348.73373 -443.37444 -415.90384 -2313.1045 0 1456400 -2313.106 -2313.106 83.786013 138.80633 91.419777 21.131936 -2313.106 0 1456500 -2313.106 -2313.106 -3.7839935 3.2639133 -21.940778 7.3248844 -2313.106 0 1456600 -2313.106 -2313.106 4.7190377 26.173076 13.771929 -25.787892 -2313.106 0 1456700 -2313.106 -2313.106 -0.10804911 -0.14655566 -0.045355554 -0.13223613 -2313.106 0 1456800 -2313.106 -2313.106 -0.059090684 -0.078085779 -0.17502298 0.075836708 -2313.106 0 1456900 -2313.106 -2313.106 -0.023606372 0.12986549 -0.14430514 -0.056379459 -2313.106 0 1456960 -2313.106 -2313.106 0.00644118 -0.0025530102 0.0098699815 0.012006569 -2313.106 0 Loop time of 1.17404 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.07045227 -2313.1060428 -2313.1060428 Force two-norm initial, final = 11.1067 4.7413e-05 Force max component initial, final = 10.5439 1.2993e-05 Final line search alpha, max atom move = 1 1.2993e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78866 | 0.78866 | 0.78866 | 0.0 | 67.18 Neigh | 0.24793 | 0.24793 | 0.24793 | 0.0 | 21.12 Comm | 0.048439 | 0.048439 | 0.048439 | 0.0 | 4.13 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.05 Other | | 0.08827 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 271 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456960 -2313.9279 -2313.9279 -3918.8859 1493.528 -1403.6807 -11846.505 -2313.9279 0 1457000 -2313.9788 -2313.9788 85.304229 34.970683 25.298562 195.64344 -2313.9788 0 1457100 -2313.9814 -2313.9814 -84.925046 -123.62885 -180.38617 49.239886 -2313.9814 0 1457200 -2313.9819 -2313.9819 25.078981 -6.1710177 28.876188 52.531772 -2313.9819 0 1457300 -2313.9819 -2313.9819 -0.13183805 1.3896922 0.0016994227 -1.7869058 -2313.9819 0 1457400 -2313.9819 -2313.9819 0.27201096 0.19521199 0.012526215 0.60829468 -2313.9819 0 1457500 -2313.9819 -2313.9819 0.54462084 0.64677277 0.57090026 0.4161895 -2313.9819 0 1457600 -2313.9819 -2313.9819 0.18385777 0.41951576 0.18545399 -0.053396423 -2313.9819 0 1457604 -2313.9819 -2313.9819 0.38309533 0.4900599 0.27063243 0.38859367 -2313.9819 0 Loop time of 1.03868 on 1 procs for 644 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.92789413 -2313.98194793 -2313.98194793 Force two-norm initial, final = 13.5157 0.000901905 Force max component initial, final = 12.8164 0.000529992 Final line search alpha, max atom move = 1 0.000529992 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72076 | 0.72076 | 0.72076 | 0.0 | 69.39 Neigh | 0.19487 | 0.19487 | 0.19487 | 0.0 | 18.76 Comm | 0.042041 | 0.042041 | 0.042041 | 0.0 | 4.05 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.05 Other | | 0.08034 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 214 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457604 -2314.9402 -2314.9402 -4514.5553 1792.0134 -1663.9211 -13671.758 -2314.9402 0 1457700 -2315.0131 -2315.0131 203.30092 219.90032 34.792676 355.20977 -2315.0131 0 1457800 -2315.0134 -2315.0134 -11.001722 -37.812835 12.729838 -7.9221697 -2315.0134 0 1457900 -2315.0134 -2315.0134 6.1043625 -10.731807 27.303183 1.7417109 -2315.0134 0 1458000 -2315.0134 -2315.0134 11.600673 20.075646 4.2280042 10.498368 -2315.0134 0 1458100 -2315.0134 -2315.0134 -2.5915011 2.552714 -0.70854338 -9.6186739 -2315.0134 0 1458200 -2315.0134 -2315.0134 0.0081372134 -3.5397395 1.7903426 1.7738085 -2315.0134 0 1458300 -2315.0134 -2315.0134 -0.027843836 -0.23236711 0.10479748 0.044038121 -2315.0134 0 1458400 -2315.0134 -2315.0134 4.4074248e-05 5.0867085e-05 4.2687815e-05 3.8667843e-05 -2315.0134 0 1458500 -2315.0134 -2315.0134 -1.5072531e-07 -1.3331056e-07 -1.2229356e-07 -1.9657182e-07 -2315.0134 0 1458535 -2315.0134 -2315.0134 -2.699436e-09 4.3474126e-08 -1.0090603e-08 -4.1481831e-08 -2315.0134 0 Loop time of 1.47839 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.94024772 -2315.01339562 -2315.01339562 Force two-norm initial, final = 15.6127 9.89833e-11 Force max component initial, final = 14.7866 4.6999e-11 Final line search alpha, max atom move = 1 4.6999e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0393 | 1.0393 | 1.0393 | 0.0 | 70.30 Neigh | 0.26138 | 0.26138 | 0.26138 | 0.0 | 17.68 Comm | 0.059948 | 0.059948 | 0.059948 | 0.0 | 4.05 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.05 Other | | 0.1168 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 285 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458535 -2316.0684 -2316.0684 -5043.8791 1877.3692 -1993.8496 -15015.157 -2316.0684 0 1458600 -2316.1554 -2316.1554 -1114.6927 22.772992 -742.34918 -2624.502 -2316.1554 0 1458700 -2316.157 -2316.157 78.555988 -34.52037 -50.380422 320.56875 -2316.157 0 1458800 -2316.157 -2316.157 -23.505823 -30.877043 0.23051595 -39.870942 -2316.157 0 1458900 -2316.157 -2316.157 -0.57744278 -2.9215531 1.3258347 -0.13660989 -2316.157 0 1459000 -2316.157 -2316.157 0.55185796 0.89437111 0.13772661 0.62347615 -2316.157 0 1459100 -2316.157 -2316.157 -0.020572047 0.05199165 0.0021067786 -0.11581457 -2316.157 0 1459200 -2316.157 -2316.157 0.011298385 0.042912128 0.04186227 -0.050879243 -2316.157 0 1459300 -2316.157 -2316.157 -0.00081517091 0.0042138619 0.0015736279 -0.0082330026 -2316.157 0 1459400 -2316.157 -2316.157 -2.8531721e-06 -2.7577505e-05 2.1464004e-05 -2.446015e-06 -2316.157 0 1459489 -2316.157 -2316.157 4.7059722e-07 6.6493759e-07 4.2938751e-07 3.1746655e-07 -2316.157 0 Loop time of 1.46827 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.06840515 -2316.15700528 -2316.15700528 Force two-norm initial, final = 17.1477 1.01274e-09 Force max component initial, final = 16.2339 7.18557e-10 Final line search alpha, max atom move = 1 7.18557e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 72.60 Neigh | 0.22339 | 0.22339 | 0.22339 | 0.0 | 15.21 Comm | 0.058161 | 0.058161 | 0.058161 | 0.0 | 3.96 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.05 Other | | 0.1197 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 244 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459489 -2317.2398 -2317.2398 -5043.4361 2015.9503 -2172.13 -14974.129 -2317.2398 0 1459500 -2317.3139 -2317.3139 1334.2746 1739.6407 311.2766 1951.9065 -2317.3139 0 1459600 -2317.3304 -2317.3304 -22.581958 82.05844 236.28739 -386.0917 -2317.3304 0 1459700 -2317.3307 -2317.3307 -90.191477 -52.431372 -35.350431 -182.79263 -2317.3307 0 1459800 -2317.3307 -2317.3307 -18.521688 -6.2857669 -34.438296 -14.841002 -2317.3307 0 1459900 -2317.3308 -2317.3308 -3.3661016 -7.8537805 -2.2931869 0.048662685 -2317.3308 0 1460000 -2317.3308 -2317.3308 2.1363352 1.4392536 5.0251559 -0.055403811 -2317.3308 0 1460100 -2317.3308 -2317.3308 0.65914882 0.26321161 0.70230739 1.0119275 -2317.3308 0 1460200 -2317.3308 -2317.3308 -0.00056029801 0.0031594181 -0.0073989437 0.0025586315 -2317.3308 0 1460208 -2317.3308 -2317.3308 -0.089039099 -0.090847931 -0.073975408 -0.10229396 -2317.3308 0 Loop time of 1.19266 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 = -2317.23981179 -2317.33075091 -2317.33075091 Force two-norm initial, final = 17.1671 0.000168967 Force max component initial, final = 16.1834 0.000110562 Final line search alpha, max atom move = 1 0.000110562 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80555 | 0.80555 | 0.80555 | 0.0 | 67.54 Neigh | 0.2462 | 0.2462 | 0.2462 | 0.0 | 20.64 Comm | 0.049557 | 0.049557 | 0.049557 | 0.0 | 4.16 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.05 Other | | 0.09055 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 272 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460208 -2318.3227 -2318.3227 -4566.1537 2030.4239 -2216.7319 -13512.153 -2318.3227 0 1460300 -2318.3972 -2318.3972 -795.84021 -1483.8473 -364.28521 -539.38812 -2318.3972 0 1460400 -2318.3978 -2318.3978 32.514269 29.402309 50.474774 17.665725 -2318.3978 0 1460500 -2318.3978 -2318.3978 4.0943138 5.8767403 5.1974636 1.2087373 -2318.3978 0 1460600 -2318.3978 -2318.3978 -1.6636541 -5.1192876 -2.0945515 2.2228767 -2318.3978 0 1460700 -2318.3978 -2318.3978 1.1403851 0.84599387 1.3187875 1.256374 -2318.3978 0 1460800 -2318.3978 -2318.3978 -0.58711382 -0.69887224 -0.81405664 -0.24841258 -2318.3978 0 1460900 -2318.3978 -2318.3978 -0.027115682 0.037279705 -0.04817067 -0.07045608 -2318.3978 0 1461000 -2318.3978 -2318.3978 -1.4191721e-05 -2.1710348e-05 -7.1418388e-06 -1.3722977e-05 -2318.3978 0 1461100 -2318.3978 -2318.3978 -9.584011e-09 -2.0619019e-09 -4.4443936e-08 1.7753804e-08 -2318.3978 0 1461132 -2318.3978 -2318.3978 4.9996376e-09 -4.7671438e-09 -5.0383979e-08 7.0150035e-08 -2318.3978 0 Loop time of 1.46192 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.32274317 -2318.39784536 -2318.39784536 Force two-norm initial, final = 15.5696 1.21119e-10 Force max component initial, final = 14.5979 7.57923e-11 Final line search alpha, max atom move = 1 7.57923e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0331 | 1.0331 | 1.0331 | 0.0 | 70.67 Neigh | 0.2525 | 0.2525 | 0.2525 | 0.0 | 17.27 Comm | 0.0592 | 0.0592 | 0.0592 | 0.0 | 4.05 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.05 Other | | 0.1162 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 278 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461132 -2319.132 -2319.132 -3386.6939 1872.3436 -2125.8222 -9906.603 -2319.132 0 1461200 -2319.1711 -2319.1711 -294.80767 -1458.2342 -273.84627 847.6575 -2319.1711 0 1461300 -2319.172 -2319.172 -2.5020591 67.198787 -21.839916 -52.865049 -2319.172 0 1461400 -2319.172 -2319.172 -35.536122 -87.768464 -31.167434 12.327532 -2319.172 0 1461500 -2319.172 -2319.172 -5.5885795 -1.2774455 -5.5302759 -9.9580171 -2319.172 0 1461600 -2319.172 -2319.172 -0.94301481 -2.1421104 -0.85846948 0.17153543 -2319.172 0 1461639 -2319.172 -2319.172 0.073066732 0.035997997 0.075810623 0.10739158 -2319.172 0 Loop time of 0.877416 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.13201549 -2319.17204652 -2319.17204652 Force two-norm initial, final = 11.5795 0.000238414 Force max component initial, final = 10.6991 0.00011599 Final line search alpha, max atom move = 1 0.00011599 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56928 | 0.56928 | 0.56928 | 0.0 | 64.88 Neigh | 0.20737 | 0.20737 | 0.20737 | 0.0 | 23.63 Comm | 0.036609 | 0.036609 | 0.036609 | 0.0 | 4.17 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.05 Other | | 0.06361 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 228 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461639 -2319.4508 -2319.4508 -1219.5408 1729.7711 -1674.884 -3713.5094 -2319.4508 0 1461700 -2319.4564 -2319.4564 24.73498 -71.618768 -44.251053 190.07476 -2319.4564 0 1461800 -2319.4566 -2319.4566 22.714331 -0.60819558 24.542133 44.209055 -2319.4566 0 1461900 -2319.4566 -2319.4566 -0.31623713 -3.9544002 1.2150782 1.7906106 -2319.4566 0 1462000 -2319.4566 -2319.4566 0.010363475 0.084398704 -0.24550183 0.19219355 -2319.4566 0 1462100 -2319.4566 -2319.4566 0.32969726 0.093991778 -0.095849482 0.99094947 -2319.4566 0 1462200 -2319.4566 -2319.4566 -0.125544 -0.13072248 -0.0063385077 -0.23957102 -2319.4566 0 1462300 -2319.4566 -2319.4566 0.25653318 0.29809479 0.514237 -0.042732244 -2319.4566 0 1462400 -2319.4566 -2319.4566 -0.022935016 -0.027206099 -0.01921422 -0.02238473 -2319.4566 0 1462500 -2319.4566 -2319.4566 -0.00019829423 -1.8343211e-05 -0.00013678195 -0.00043975754 -2319.4566 0 1462541 -2319.4566 -2319.4566 0.00021134365 -0.00053932993 0.0010299651 0.00014339576 -2319.4566 0 Loop time of 1.35213 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.45079873 -2319.45659682 -2319.45659682 Force two-norm initial, final = 4.93533 1.3019e-06 Force max component initial, final = 4.00967 1.11211e-06 Final line search alpha, max atom move = 1 1.11211e-06 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0094 | 1.0094 | 1.0094 | 0.0 | 74.65 Neigh | 0.17816 | 0.17816 | 0.17816 | 0.0 | 13.18 Comm | 0.051988 | 0.051988 | 0.051988 | 0.0 | 3.84 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.06 Other | | 0.1116 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 196 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 : 1462541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462541 -2319.1342 -2319.1342 1491.5037 1265.4482 -940.60393 4149.6668 -2319.1342 0 1462600 -2319.1405 -2319.1405 -165.16262 -201.76034 -252.25536 -41.472166 -2319.1405 0 1462700 -2319.1407 -2319.1407 -91.680185 -121.02771 -144.73456 -9.2782864 -2319.1407 0 1462800 -2319.1407 -2319.1407 6.7030067 19.649654 -0.47152162 0.9308876 -2319.1407 0 1462900 -2319.1407 -2319.1407 0.61297455 0.64065033 0.58763506 0.61063825 -2319.1407 0 1463000 -2319.1407 -2319.1407 -0.38105868 -1.0845352 0.012677503 -0.071318383 -2319.1407 0 1463100 -2319.1407 -2319.1407 0.26128217 0.2753663 0.41126931 0.097210887 -2319.1407 0 1463200 -2319.1407 -2319.1407 -0.20662607 -0.018546629 -0.48459995 -0.11673162 -2319.1407 0 1463251 -2319.1407 -2319.1407 0.13332558 0.44457326 -0.20086917 0.15627265 -2319.1407 0 Loop time of 1.06401 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.1342139 -2319.14069964 -2319.14069964 Force two-norm initial, final = 4.98024 0.000570728 Force max component initial, final = 4.48025 0.000480026 Final line search alpha, max atom move = 1 0.000480026 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79769 | 0.79769 | 0.79769 | 0.0 | 74.97 Neigh | 0.13638 | 0.13638 | 0.13638 | 0.0 | 12.82 Comm | 0.040933 | 0.040933 | 0.040933 | 0.0 | 3.85 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.06 Other | | 0.08823 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463251 -2318.2159 -2318.2159 4219.4687 674.4872 -177.4731 12161.392 -2318.2159 0 1463300 -2318.2665 -2318.2665 -1133.2969 -969.93606 -1681.4367 -748.51804 -2318.2665 0 1463400 -2318.2685 -2318.2685 79.632726 89.80512 79.103195 69.989864 -2318.2685 0 1463500 -2318.2685 -2318.2685 -0.038328416 3.1304954 5.9620329 -9.2075135 -2318.2685 0 1463600 -2318.2685 -2318.2685 -2.7587581 4.8540402 -12.458865 -0.67144974 -2318.2685 0 1463700 -2318.2685 -2318.2685 0.057507422 -2.4657157 4.2134027 -1.5751647 -2318.2685 0 1463800 -2318.2685 -2318.2685 -0.050741622 0.17435956 -0.41005457 0.083470144 -2318.2685 0 1463900 -2318.2685 -2318.2685 -0.40890558 -0.037061991 -0.68063127 -0.50902346 -2318.2685 0 1463988 -2318.2685 -2318.2685 -0.0094377892 -0.082144039 0.098017341 -0.04418667 -2318.2685 0 Loop time of 1.17082 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.21589388 -2318.26851201 -2318.26851201 Force two-norm initial, final = 13.7361 0.00028168 Force max component initial, final = 13.1315 0.000105863 Final line search alpha, max atom move = 1 0.000105863 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82657 | 0.82657 | 0.82657 | 0.0 | 70.60 Neigh | 0.20549 | 0.20549 | 0.20549 | 0.0 | 17.55 Comm | 0.046424 | 0.046424 | 0.046424 | 0.0 | 3.97 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.06 Other | | 0.09151 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 227 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463988 -2316.9017 -2316.9017 6288.618 -45.409559 505.82058 18405.443 -2316.9017 0 1464000 -2316.9934 -2316.9934 -127.71562 -788.36229 256.42132 148.79412 -2316.9934 0 1464100 -2317.0135 -2317.0135 -24.297299 -3.5219138 -1.4100614 -67.959923 -2317.0135 0 1464200 -2317.0153 -2317.0153 2.0267733 -8.6923756 34.927173 -20.154477 -2317.0153 0 1464300 -2317.0153 -2317.0153 9.3299138 21.525422 -1.042889 7.5072084 -2317.0153 0 1464400 -2317.0153 -2317.0153 1.1299572 -1.4556939 5.9388078 -1.0932424 -2317.0153 0 1464500 -2317.0153 -2317.0153 -1.2535878 -2.2532215 -0.75745918 -0.75008277 -2317.0153 0 1464600 -2317.0153 -2317.0153 -0.25060813 -0.46954087 -0.04458161 -0.2377019 -2317.0153 0 1464700 -2317.0153 -2317.0153 -0.076258619 -0.18492523 0.14162009 -0.18547071 -2317.0153 0 1464800 -2317.0153 -2317.0153 -0.0075547368 0.0037710606 -0.0095358377 -0.016899433 -2317.0153 0 1464900 -2317.0153 -2317.0153 -0.0073765201 -0.0032701613 -0.0031592542 -0.015700145 -2317.0153 0 1465000 -2317.0153 -2317.0153 -0.0010174473 -0.00088248478 -0.00038029889 -0.0017895582 -2317.0153 0 1465100 -2317.0153 -2317.0153 0.00014598001 0.00017003374 3.2660925e-05 0.00023524536 -2317.0153 0 1465174 -2317.0153 -2317.0153 -1.3027716e-08 -1.4324338e-08 -1.3844388e-08 -1.0914422e-08 -2317.0153 0 Loop time of 1.7769 on 1 procs for 1186 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.90168442 -2317.01533762 -2317.01533762 Force two-norm initial, final = 20.7478 3.30333e-11 Force max component initial, final = 19.8787 1.54788e-11 Final line search alpha, max atom move = 1 1.54788e-11 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3291 | 1.3291 | 1.3291 | 0.0 | 74.80 Neigh | 0.2314 | 0.2314 | 0.2314 | 0.0 | 13.02 Comm | 0.068481 | 0.068481 | 0.068481 | 0.0 | 3.85 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.06 Other | | 0.1467 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 254 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465174 -2315.4346 -2315.4346 7257.0719 -721.14647 872.45353 21619.909 -2315.4346 0 1465200 -2315.5739 -2315.5739 303.45131 -3352.0069 -3669.8306 7932.1915 -2315.5739 0 1465300 -2315.5866 -2315.5866 -353.37999 -314.72661 -353.41385 -391.99951 -2315.5866 0 1465400 -2315.587 -2315.587 -42.921179 -73.939535 -5.1278624 -49.696139 -2315.587 0 1465500 -2315.587 -2315.587 -24.762831 -18.776108 -44.012064 -11.500321 -2315.587 0 1465600 -2315.587 -2315.587 1.7193246 4.9290775 2.4168272 -2.1879308 -2315.587 0 1465700 -2315.587 -2315.587 -1.0626559 1.5043211 -4.024263 -0.66802577 -2315.587 0 1465800 -2315.587 -2315.587 0.82429784 0.51441171 1.5686822 0.3897996 -2315.587 0 1465900 -2315.587 -2315.587 -0.02689731 0.0020729421 -0.14722623 0.064461355 -2315.587 0 1466000 -2315.587 -2315.587 0.006595698 -0.0065501994 0.0090623751 0.017274918 -2315.587 0 1466100 -2315.587 -2315.587 1.6355661e-05 1.1846422e-05 2.517063e-05 1.2049932e-05 -2315.587 0 1466195 -2315.587 -2315.587 5.1884946e-07 4.666333e-07 5.7348494e-07 5.1643016e-07 -2315.587 0 Loop time of 1.59178 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 = -2315.43464408 -2315.5869938 -2315.5869938 Force two-norm initial, final = 24.3922 9.91015e-10 Force max component initial, final = 23.3596 6.19877e-10 Final line search alpha, max atom move = 1 6.19877e-10 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1447 | 1.1447 | 1.1447 | 0.0 | 71.92 Neigh | 0.25297 | 0.25297 | 0.25297 | 0.0 | 15.89 Comm | 0.063756 | 0.063756 | 0.063756 | 0.0 | 4.01 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.05 Other | | 0.1293 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 277 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466195 -2313.9858 -2313.9858 7463.5041 -1098.3768 1044.0438 22444.845 -2313.9858 0 1466200 -2314.086 -2314.086 -14533.092 -14464.359 -11874.741 -17260.175 -2314.086 0 1466300 -2314.1455 -2314.1455 -1.2424452 66.288648 -93.862107 23.846124 -2314.1455 0 1466400 -2314.1458 -2314.1458 21.469116 35.300505 33.30593 -4.199088 -2314.1458 0 1466500 -2314.1458 -2314.1458 -6.7518523 -0.30325521 1.4349734 -21.387275 -2314.1458 0 1466600 -2314.1458 -2314.1458 -2.8012628 -5.1609232 -2.6192033 -0.62366196 -2314.1458 0 1466700 -2314.1458 -2314.1458 -0.13950763 -0.14427544 -0.26968958 -0.0045578723 -2314.1458 0 1466800 -2314.1458 -2314.1458 -0.052413109 -0.29462777 -0.22139381 0.35878225 -2314.1458 0 1466892 -2314.1458 -2314.1458 -0.019152751 -0.076365035 0.13212806 -0.11322128 -2314.1458 0 Loop time of 1.20273 on 1 procs for 697 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.98575695 -2314.14579007 -2314.14579007 Force two-norm initial, final = 25.3273 0.000231233 Force max component initial, final = 24.262 0.000142885 Final line search alpha, max atom move = 1 0.000142885 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77909 | 0.77909 | 0.77909 | 0.0 | 64.78 Neigh | 0.28297 | 0.28297 | 0.28297 | 0.0 | 23.53 Comm | 0.051309 | 0.051309 | 0.051309 | 0.0 | 4.27 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.05 Other | | 0.08864 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59614 ave 59614 max 59614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59614 Ave neighs/atom = 513.914 Neighbor list builds = 313 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466892 -2312.6521 -2312.6521 6991.243 -1466.3276 1041.7024 21398.354 -2312.6521 0 1466900 -2312.7502 -2312.7502 -4038.3403 -3520.0244 -8622.8915 27.895046 -2312.7502 0 1467000 -2312.7957 -2312.7957 129.25255 33.377621 227.89835 126.48167 -2312.7957 0 1467100 -2312.7964 -2312.7964 33.681078 29.506071 40.33839 31.198772 -2312.7964 0 1467200 -2312.7965 -2312.7965 -1.8509972 -3.561849 -2.0379001 0.046757535 -2312.7965 0 1467300 -2312.7965 -2312.7965 1.5912651 -0.75414643 4.8205983 0.70734342 -2312.7965 0 1467400 -2312.7965 -2312.7965 0.078039722 0.28098051 0.018161327 -0.065022669 -2312.7965 0 1467494 -2312.7965 -2312.7965 0.060701368 -0.0052340446 0.13555797 0.05178018 -2312.7965 0 Loop time of 0.976562 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 = -2312.65209824 -2312.7964772 -2312.7964772 Force two-norm initial, final = 24.1634 0.000236967 Force max component initial, final = 23.1419 0.000146665 Final line search alpha, max atom move = 1 0.000146665 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67147 | 0.67147 | 0.67147 | 0.0 | 68.76 Neigh | 0.18833 | 0.18833 | 0.18833 | 0.0 | 19.28 Comm | 0.04031 | 0.04031 | 0.04031 | 0.0 | 4.13 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.05 Other | | 0.07582 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 Neighbor list builds = 207 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467494 -2311.4817 -2311.4817 6298.7518 -1461.4225 974.14006 19383.538 -2311.4817 0 1467500 -2311.5594 -2311.5594 -731.26208 -781.94886 689.67379 -2101.5112 -2311.5594 0 1467600 -2311.598 -2311.598 -11.855564 123.2713 -125.7937 -33.04429 -2311.598 0 1467700 -2311.5989 -2311.5989 10.508561 3.3475185 23.754416 4.4237502 -2311.5989 0 1467800 -2311.5989 -2311.5989 -10.141274 -32.932908 -23.132909 25.641994 -2311.5989 0 1467900 -2311.5989 -2311.5989 3.3477952 3.5387846 2.1842337 4.3203671 -2311.5989 0 1468000 -2311.5989 -2311.5989 -0.51016201 -4.0974207 0.28841393 2.2785208 -2311.5989 0 1468100 -2311.5989 -2311.5989 -1.459813 -1.9936598 -1.2732609 -1.1125183 -2311.5989 0 1468200 -2311.5989 -2311.5989 -0.10079014 -0.048626186 -0.022317763 -0.23142646 -2311.5989 0 1468300 -2311.5989 -2311.5989 0.0009684585 -0.00089535742 -0.0030617611 0.006862494 -2311.5989 0 1468400 -2311.5989 -2311.5989 1.2866085e-05 7.8243396e-05 3.9094421e-05 -7.8739562e-05 -2311.5989 0 1468500 -2311.5989 -2311.5989 1.9598193e-07 -2.1946834e-07 -4.1170352e-07 1.2191177e-06 -2311.5989 0 1468523 -2311.5989 -2311.5989 -1.2668818e-07 -3.7559171e-07 1.137501e-07 -1.1822292e-07 -2311.5989 0 Loop time of 1.59635 on 1 procs for 1029 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.48172659 -2311.59891535 -2311.59891535 Force two-norm initial, final = 21.8829 8.08081e-10 Force max component initial, final = 20.9729 4.06596e-10 Final line search alpha, max atom move = 1 4.06596e-10 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.159 | 1.159 | 1.159 | 0.0 | 72.60 Neigh | 0.24587 | 0.24587 | 0.24587 | 0.0 | 15.40 Comm | 0.062679 | 0.062679 | 0.062679 | 0.0 | 3.93 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.05 Other | | 0.1277 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 271 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468523 -2310.4902 -2310.4902 5432.7665 -1410.5494 920.7003 16788.149 -2310.4902 0 1468600 -2310.5768 -2310.5768 -45.265905 22.256236 -117.17785 -40.8761 -2310.5768 0 1468700 -2310.5779 -2310.5779 0.84433762 -66.949538 -48.427854 117.9104 -2310.5779 0 1468800 -2310.5779 -2310.5779 -14.050871 -38.635585 -28.518094 25.001065 -2310.5779 0 1468900 -2310.5779 -2310.5779 11.611343 5.9661229 12.955406 15.912501 -2310.5779 0 1469000 -2310.5779 -2310.5779 -1.6869219 -1.6457396 -2.5736073 -0.84141871 -2310.5779 0 1469100 -2310.5779 -2310.5779 0.087585229 0.030850239 0.084296138 0.14760931 -2310.5779 0 1469192 -2310.5779 -2310.5779 -0.023373146 -0.04024747 -0.034089311 0.0042173419 -2310.5779 0 Loop time of 1.099 on 1 procs for 669 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.49022716 -2310.57791692 -2310.57791692 Force two-norm initial, final = 18.9558 5.94145e-05 Force max component initial, final = 18.1726 4.35861e-05 Final line search alpha, max atom move = 1 4.35861e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74794 | 0.74794 | 0.74794 | 0.0 | 68.06 Neigh | 0.22145 | 0.22145 | 0.22145 | 0.0 | 20.15 Comm | 0.045074 | 0.045074 | 0.045074 | 0.0 | 4.10 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.06 Other | | 0.08382 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 244 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469192 -2309.6809 -2309.6809 4388.689 -1270.2842 699.11429 13737.237 -2309.6809 0 1469200 -2309.7208 -2309.7208 -2619.9066 -2361.1799 -5598.6113 100.07144 -2309.7208 0 1469300 -2309.7402 -2309.7402 85.630246 347.88499 -184.8442 93.849944 -2309.7402 0 1469400 -2309.7407 -2309.7407 -29.328097 -30.566497 -40.333195 -17.084598 -2309.7407 0 1469500 -2309.7407 -2309.7407 -0.29611789 -0.84775154 0.76475881 -0.80536095 -2309.7407 0 1469600 -2309.7407 -2309.7407 -0.69800103 -0.17525964 -0.87672539 -1.0420181 -2309.7407 0 1469700 -2309.7407 -2309.7407 0.15547255 -0.075496331 0.3433136 0.19860037 -2309.7407 0 1469800 -2309.7407 -2309.7407 0.045480671 0.062361519 0.067040848 0.0070396463 -2309.7407 0 1469900 -2309.7407 -2309.7407 0.00013234972 0.0001068555 0.00015683596 0.0001333577 -2309.7407 0 1470000 -2309.7407 -2309.7407 5.3255905e-07 -4.375323e-07 -9.012594e-07 2.9364688e-06 -2309.7407 0 1470030 -2309.7407 -2309.7407 -2.6914109e-07 -3.3568651e-06 2.3864679e-06 1.6297393e-07 -2309.7407 0 Loop time of 1.24228 on 1 procs for 838 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.68085064 -2309.74069435 -2309.74069435 Force two-norm initial, final = 15.5214 4.52124e-09 Force max component initial, final = 14.8759 3.63645e-09 Final line search alpha, max atom move = 1 3.63645e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93223 | 0.93223 | 0.93223 | 0.0 | 75.04 Neigh | 0.15744 | 0.15744 | 0.15744 | 0.0 | 12.67 Comm | 0.04812 | 0.04812 | 0.04812 | 0.0 | 3.87 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.06 Other | | 0.1036 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 174 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470030 -2309.0491 -2309.0491 3432.3193 -1008.2327 551.31632 10753.874 -2309.0491 0 1470100 -2309.0854 -2309.0854 -496.92529 -1044.5516 -41.793822 -404.43046 -2309.0854 0 1470200 -2309.0861 -2309.0861 -0.87897891 57.117475 10.256578 -70.010989 -2309.0861 0 1470300 -2309.0861 -2309.0861 -7.108545 -5.3446877 -5.4428099 -10.538138 -2309.0861 0 1470400 -2309.0861 -2309.0861 -0.63685794 0.14735343 1.1149879 -3.1729151 -2309.0861 0 1470500 -2309.0861 -2309.0861 -0.46564518 -0.14039972 -0.83066132 -0.4258745 -2309.0861 0 1470600 -2309.0861 -2309.0861 -0.36370569 -0.7936773 -0.1428542 -0.15458556 -2309.0861 0 1470611 -2309.0861 -2309.0861 0.10757641 0.16922659 0.28638801 -0.13288536 -2309.0861 0 Loop time of 0.969172 on 1 procs for 581 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.04905758 -2309.08614529 -2309.08614529 Force two-norm initial, final = 12.149 0.000451951 Force max component initial, final = 11.6491 0.000310302 Final line search alpha, max atom move = 1 0.000310302 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6469 | 0.6469 | 0.6469 | 0.0 | 66.75 Neigh | 0.20908 | 0.20908 | 0.20908 | 0.0 | 21.57 Comm | 0.040076 | 0.040076 | 0.040076 | 0.0 | 4.14 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.05 Other | | 0.07246 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 230 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470611 -2308.5918 -2308.5918 2409.2264 -888.56632 361.57552 7754.67 -2308.5918 0 1470700 -2308.6109 -2308.6109 22.492009 212.68919 -331.12273 185.90956 -2308.6109 0 1470800 -2308.6114 -2308.6114 5.7575211 -23.7798 6.4047695 34.647594 -2308.6114 0 1470900 -2308.6114 -2308.6114 -0.069883436 2.207612 0.49265209 -2.9099143 -2308.6114 0 1471000 -2308.6114 -2308.6114 -0.29900867 0.015360619 -1.2809033 0.3685167 -2308.6114 0 1471100 -2308.6114 -2308.6114 0.05717169 0.090122454 0.057971265 0.02342135 -2308.6114 0 1471200 -2308.6114 -2308.6114 0.084191903 0.073989527 0.043052738 0.13553344 -2308.6114 0 1471300 -2308.6114 -2308.6114 0.008986378 0.027642766 -0.012407638 0.011724006 -2308.6114 0 1471400 -2308.6114 -2308.6114 3.3176451e-06 1.5843387e-05 1.6049691e-05 -2.1940143e-05 -2308.6114 0 1471500 -2308.6114 -2308.6114 -7.7494943e-08 -2.3368562e-07 3.3662415e-07 -3.3542336e-07 -2308.6114 0 1471518 -2308.6114 -2308.6114 -1.1957005e-07 -4.2639927e-07 7.1061659e-07 -6.4292747e-07 -2308.6114 0 Loop time of 1.33992 on 1 procs for 907 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.59176829 -2308.61137592 -2308.61137592 Force two-norm initial, final = 8.77607 1.15441e-09 Force max component initial, final = 8.4024 7.70104e-10 Final line search alpha, max atom move = 1 7.70104e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0083 | 1.0083 | 1.0083 | 0.0 | 75.25 Neigh | 0.16673 | 0.16673 | 0.16673 | 0.0 | 12.44 Comm | 0.051461 | 0.051461 | 0.051461 | 0.0 | 3.84 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.06 Other | | 0.1125 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 184 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471518 -2308.3044 -2308.3044 1572.5484 -511.56447 279.14597 4950.0637 -2308.3044 0 1471600 -2308.3123 -2308.3123 172.62624 10.856156 248.78033 258.24223 -2308.3123 0 1471700 -2308.3123 -2308.3123 2.0596271 2.9506375 0.65375487 2.574489 -2308.3123 0 1471800 -2308.3123 -2308.3123 0.10060968 0.32728982 -0.050959179 0.025498406 -2308.3123 0 1471900 -2308.3123 -2308.3123 -0.065038487 -0.026103463 -0.091526952 -0.077485046 -2308.3123 0 1472000 -2308.3123 -2308.3123 -0.00023867252 0.00010177432 -0.0002639794 -0.00055381247 -2308.3123 0 1472039 -2308.3123 -2308.3123 0.00028285929 0.00012134849 0.00017810362 0.00054912577 -2308.3123 0 Loop time of 0.836106 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.304409 -2308.31233952 -2308.31233952 Force two-norm initial, final = 5.59151 8.14443e-07 Force max component initial, final = 5.36454 5.95106e-07 Final line search alpha, max atom move = 1 5.95106e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58136 | 0.58136 | 0.58136 | 0.0 | 69.53 Neigh | 0.15433 | 0.15433 | 0.15433 | 0.0 | 18.46 Comm | 0.034162 | 0.034162 | 0.034162 | 0.0 | 4.09 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.06 Other | | 0.06565 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 Neighbor list builds = 170 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472039 -2308.185 -2308.185 695.18369 -93.704887 109.1192 2070.1367 -2308.185 0 1472100 -2308.1864 -2308.1864 -9.6073589 -70.305809 12.831303 28.652429 -2308.1864 0 1472200 -2308.1864 -2308.1864 4.4720532 4.6873332 5.1639023 3.5649241 -2308.1864 0 1472300 -2308.1864 -2308.1864 -1.1629929 -1.3059746 -2.4525501 0.2695462 -2308.1864 0 1472400 -2308.1864 -2308.1864 0.28822586 -1.7800741 -0.0041044156 2.6488561 -2308.1864 0 1472500 -2308.1864 -2308.1864 -0.61105294 -0.70342532 -1.0059445 -0.12378895 -2308.1864 0 1472600 -2308.1864 -2308.1864 -0.0055808593 -0.020994316 0.011670658 -0.0074189199 -2308.1864 0 1472700 -2308.1864 -2308.1864 -2.776969e-05 -6.9031309e-05 -0.00010212296 8.7845204e-05 -2308.1864 0 1472728 -2308.1864 -2308.1864 -2.9581251e-05 0.00012715816 4.1911172e-05 -0.00025781309 -2308.1864 0 Loop time of 0.978762 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 = -2308.18495473 -2308.18638 -2308.18638 Force two-norm initial, final = 2.3295 3.19445e-07 Force max component initial, final = 2.24375 2.79436e-07 Final line search alpha, max atom move = 1 2.79436e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75349 | 0.75349 | 0.75349 | 0.0 | 76.98 Neigh | 0.10067 | 0.10067 | 0.10067 | 0.0 | 10.29 Comm | 0.037835 | 0.037835 | 0.037835 | 0.0 | 3.87 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.06 Other | | 0.08605 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59414 ave 59414 max 59414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59414 Ave neighs/atom = 512.19 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472728 -2308.2316 -2308.2316 -259.02453 43.852363 -52.969562 -767.95639 -2308.2316 0 1472800 -2308.2318 -2308.2318 12.971124 15.121565 11.321338 12.470468 -2308.2318 0 1472900 -2308.2318 -2308.2318 -1.2021179 -1.0889813 -2.5828069 0.065434666 -2308.2318 0 1473000 -2308.2318 -2308.2318 0.63606847 -2.2758574 4.8757824 -0.69171959 -2308.2318 0 1473100 -2308.2318 -2308.2318 -0.024099126 -0.012719503 -0.066759712 0.0071818362 -2308.2318 0 1473200 -2308.2318 -2308.2318 0.049410923 -0.10194531 0.17819383 0.071984248 -2308.2318 0 1473300 -2308.2318 -2308.2318 0.00097106581 0.00047883801 0.0027284835 -0.00029412414 -2308.2318 0 1473400 -2308.2318 -2308.2318 1.1563449e-05 0.00048568599 0.0084369868 -0.0088879824 -2308.2318 0 1473500 -2308.2318 -2308.2318 1.3534284e-05 -4.9719726e-06 3.288038e-05 1.2694445e-05 -2308.2318 0 1473600 -2308.2318 -2308.2318 2.587025e-08 4.2436659e-07 -2.5855055e-07 -8.8205288e-08 -2308.2318 0 1473663 -2308.2318 -2308.2318 -7.2875528e-09 5.8116469e-08 2.1959651e-08 -1.0193878e-07 -2308.2318 0 Loop time of 1.22766 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.23164991 -2308.23183095 -2308.23183095 Force two-norm initial, final = 0.861786 1.37364e-10 Force max component initial, final = 0.832409 1.10494e-10 Final line search alpha, max atom move = 1 1.10494e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 82.94 Neigh | 0.0468 | 0.0468 | 0.0468 | 0.0 | 3.81 Comm | 0.045339 | 0.045339 | 0.045339 | 0.0 | 3.69 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.06 Other | | 0.1164 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59430 ave 59430 max 59430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59430 Ave neighs/atom = 512.328 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473663 -2308.4457 -2308.4457 -1036.8391 389.91602 -131.22221 -3369.211 -2308.4457 0 1473700 -2308.4494 -2308.4494 15.912045 144.74555 -120.84484 23.835429 -2308.4494 0 1473800 -2308.4496 -2308.4496 -59.614194 -16.747217 -86.138652 -75.956713 -2308.4496 0 1473900 -2308.4496 -2308.4496 -1.911464 1.8036118 2.0883144 -9.6263182 -2308.4496 0 1474000 -2308.4496 -2308.4496 -0.84134593 1.602237 -1.7592226 -2.3670522 -2308.4496 0 1474067 -2308.4496 -2308.4496 0.24692004 0.2459116 0.38674526 0.10810327 -2308.4496 0 Loop time of 0.669111 on 1 procs for 404 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 = -2308.4456664 -2308.44963338 -2308.44963338 Force two-norm initial, final = 3.81171 0.000564299 Force max component initial, final = 3.65191 0.000419162 Final line search alpha, max atom move = 1 0.000419162 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44378 | 0.44378 | 0.44378 | 0.0 | 66.32 Neigh | 0.14608 | 0.14608 | 0.14608 | 0.0 | 21.83 Comm | 0.028126 | 0.028126 | 0.028126 | 0.0 | 4.20 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.05 Other | | 0.05072 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 162 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474067 -2308.8278 -2308.8278 -1881.1393 653.19179 -297.93116 -5998.6784 -2308.8278 0 1474100 -2308.8397 -2308.8397 1.7039526 -139.22621 143.3217 1.0163628 -2308.8397 0 1474200 -2308.8406 -2308.8406 -37.956033 15.154063 -156.07176 27.049594 -2308.8406 0 1474300 -2308.8406 -2308.8406 -6.7697267 17.496437 -2.5218103 -35.283807 -2308.8406 0 1474400 -2308.8406 -2308.8406 -0.16090092 -0.12595123 -0.76847267 0.41172114 -2308.8406 0 1474500 -2308.8406 -2308.8406 0.010520989 0.0081503169 0.040148202 -0.016735551 -2308.8406 0 1474600 -2308.8406 -2308.8406 -0.0015757323 -0.0030266368 1.9647936e-05 -0.0017202079 -2308.8406 0 1474700 -2308.8406 -2308.8406 -5.3988456e-06 -8.8345954e-06 -4.7702105e-05 4.0340164e-05 -2308.8406 0 1474800 -2308.8406 -2308.8406 -1.2192616e-06 5.8721141e-07 -3.0620963e-06 -1.1829e-06 -2308.8406 0 1474845 -2308.8406 -2308.8406 1.5156454e-07 1.6169319e-08 3.2925447e-08 4.0559885e-07 -2308.8406 0 Loop time of 1.13443 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 = -2308.82782975 -2308.84058925 -2308.84058925 Force two-norm initial, final = 6.78313 4.42699e-10 Force max component initial, final = 6.50144 4.39593e-10 Final line search alpha, max atom move = 1 4.39593e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8519 | 0.8519 | 0.8519 | 0.0 | 75.10 Neigh | 0.14165 | 0.14165 | 0.14165 | 0.0 | 12.49 Comm | 0.043775 | 0.043775 | 0.043775 | 0.0 | 3.86 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.06 Other | | 0.09628 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 158 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474845 -2309.3823 -2309.3823 -2711.9035 815.52324 -411.36876 -8539.8651 -2309.3823 0 1474900 -2309.4078 -2309.4078 80.772306 27.494189 -32.355992 247.17872 -2309.4078 0 1475000 -2309.4087 -2309.4087 7.1567938 6.4750445 4.1103398 10.884997 -2309.4087 0 1475100 -2309.4087 -2309.4087 0.31795008 0.51068948 -1.1419848 1.5851455 -2309.4087 0 1475200 -2309.4087 -2309.4087 -4.1133812 -4.3520407 -5.544304 -2.443799 -2309.4087 0 1475300 -2309.4087 -2309.4087 0.23322685 0.15182413 0.10729769 0.44055874 -2309.4087 0 1475400 -2309.4087 -2309.4087 0.18247389 0.23841262 0.10091854 0.20809053 -2309.4087 0 1475500 -2309.4087 -2309.4087 0.11281442 0.21311319 0.051923719 0.073406349 -2309.4087 0 1475516 -2309.4087 -2309.4087 0.10036358 0.088552142 0.26141131 -0.048872713 -2309.4087 0 Loop time of 0.996932 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.38228655 -2309.40868327 -2309.40868327 Force two-norm initial, final = 9.64516 0.000344574 Force max component initial, final = 9.25414 0.000283217 Final line search alpha, max atom move = 1 0.000283217 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73475 | 0.73475 | 0.73475 | 0.0 | 73.70 Neigh | 0.13882 | 0.13882 | 0.13882 | 0.0 | 13.92 Comm | 0.039503 | 0.039503 | 0.039503 | 0.0 | 3.96 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.06 Other | | 0.08314 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 154 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475516 -2310.1134 -2310.1134 -3508.3666 1013.437 -549.12334 -10989.414 -2310.1134 0 1475600 -2310.1575 -2310.1575 -126.73111 -187.35633 -102.90891 -89.928102 -2310.1575 0 1475700 -2310.158 -2310.158 8.0201959 0.79670584 28.29666 -5.032778 -2310.158 0 1475800 -2310.158 -2310.158 -14.824465 -14.618424 8.3774072 -38.232378 -2310.158 0 1475900 -2310.1581 -2310.1581 -0.23172218 -0.37535909 -0.049669048 -0.27013839 -2310.1581 0 1476000 -2310.1581 -2310.1581 1.1365714 0.7564766 3.8872522 -1.2340146 -2310.1581 0 1476100 -2310.1581 -2310.1581 0.0010437327 0.011209772 0.0029723102 -0.011050884 -2310.1581 0 1476200 -2310.1581 -2310.1581 2.2922104e-05 -0.00055153262 0.0003283867 0.00029191223 -2310.1581 0 1476300 -2310.1581 -2310.1581 -1.5229122e-06 -4.296682e-06 1.5008426e-06 -1.7728972e-06 -2310.1581 0 1476400 -2310.1581 -2310.1581 -1.0618704e-07 -7.6252169e-07 1.8018661e-07 2.6377397e-07 -2310.1581 0 1476473 -2310.1581 -2310.1581 2.4515141e-08 1.1405772e-08 -8.3529236e-08 1.4566889e-07 -2310.1581 0 Loop time of 1.40257 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.11339389 -2310.15805442 -2310.15805442 Force two-norm initial, final = 12.4115 1.95741e-10 Force max component initial, final = 11.9059 1.57817e-10 Final line search alpha, max atom move = 1 1.57817e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0501 | 1.0501 | 1.0501 | 0.0 | 74.87 Neigh | 0.17771 | 0.17771 | 0.17771 | 0.0 | 12.67 Comm | 0.054713 | 0.054713 | 0.054713 | 0.0 | 3.90 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.06 Other | | 0.1191 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 198 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476473 -2311.024 -2311.024 -4329.8769 1124.3903 -727.22961 -13386.791 -2311.024 0 1476500 -2311.0849 -2311.0849 470.03726 829.83797 228.51738 351.75644 -2311.0849 0 1476600 -2311.0908 -2311.0908 -333.25276 -291.79625 -648.60091 -59.361117 -2311.0908 0 1476700 -2311.0912 -2311.0912 110.74836 114.34615 122.43817 95.460741 -2311.0912 0 1476800 -2311.0912 -2311.0912 11.659516 26.444815 -2.6073149 11.141047 -2311.0912 0 1476900 -2311.0912 -2311.0912 0.76102999 2.7534447 -8.2872392 7.8168844 -2311.0912 0 1477000 -2311.0912 -2311.0912 -0.15977317 0.25155561 1.1818717 -1.9127468 -2311.0912 0 1477100 -2311.0912 -2311.0912 -0.26322771 2.9038775 2.5891739 -6.2827345 -2311.0912 0 1477200 -2311.0912 -2311.0912 -0.011091225 0.11677857 -0.20485179 0.054799548 -2311.0912 0 1477300 -2311.0912 -2311.0912 0.03009123 0.11872405 -0.14276212 0.11431175 -2311.0912 0 1477344 -2311.0912 -2311.0912 -0.20260829 -0.39739436 -0.069979816 -0.14045068 -2311.0912 0 Loop time of 1.40589 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.02397038 -2311.09123069 -2311.09123069 Force two-norm initial, final = 15.1102 0.000580954 Force max component initial, final = 14.4989 0.000430232 Final line search alpha, max atom move = 1 0.000430232 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95452 | 0.95452 | 0.95452 | 0.0 | 67.89 Neigh | 0.28351 | 0.28351 | 0.28351 | 0.0 | 20.17 Comm | 0.058392 | 0.058392 | 0.058392 | 0.0 | 4.15 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.05 Other | | 0.1085 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 316 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477344 -2312.1134 -2312.1134 -5086.0624 1183.5578 -835.73638 -15606.009 -2312.1134 0 1477400 -2312.2029 -2312.2029 441.03732 584.29157 -113.44762 852.26801 -2312.2029 0 1477500 -2312.2059 -2312.2059 223.6724 373.98482 89.282237 207.75016 -2312.2059 0 1477600 -2312.206 -2312.206 -21.11055 -28.647768 -32.303826 -2.3800543 -2312.206 0 1477700 -2312.206 -2312.206 -1.573311 -1.0884102 -1.1109059 -2.5206169 -2312.206 0 1477800 -2312.206 -2312.206 1.9755136 -6.2807989 7.683835 4.5235048 -2312.206 0 1477900 -2312.206 -2312.206 0.018682935 0.075825636 0.06606586 -0.08584269 -2312.206 0 1478000 -2312.206 -2312.206 -0.052414914 -0.027978791 -0.088847036 -0.040418914 -2312.206 0 1478100 -2312.206 -2312.206 -0.00025259144 -0.00026973088 -0.00033778817 -0.00015025525 -2312.206 0 1478110 -2312.206 -2312.206 -2.8819239e-05 -3.3118577e-05 -6.7464502e-05 1.4125362e-05 -2312.206 0 Loop time of 1.23089 on 1 procs for 766 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.11341314 -2312.20598778 -2312.20598778 Force two-norm initial, final = 17.602 1.07226e-07 Force max component initial, final = 16.8963 7.30155e-08 Final line search alpha, max atom move = 1 7.30155e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83872 | 0.83872 | 0.83872 | 0.0 | 68.14 Neigh | 0.2435 | 0.2435 | 0.2435 | 0.0 | 19.78 Comm | 0.051461 | 0.051461 | 0.051461 | 0.0 | 4.18 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.05 Other | | 0.09638 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 270 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478110 -2313.3683 -2313.3683 -5656.1305 1140.0978 -900.41362 -17208.076 -2313.3683 0 1478200 -2313.4826 -2313.4826 -524.25517 -1171.3679 -751.25636 349.85874 -2313.4826 0 1478300 -2313.4855 -2313.4855 18.508946 -12.71972 19.806627 48.43993 -2313.4855 0 1478400 -2313.4856 -2313.4856 -1.9032214 0.61741113 -0.11696396 -6.2101115 -2313.4856 0 1478500 -2313.4856 -2313.4856 2.9023621 -21.619916 14.232514 16.094488 -2313.4856 0 1478600 -2313.4856 -2313.4856 0.69770312 1.1290128 0.093897687 0.87019889 -2313.4856 0 1478700 -2313.4856 -2313.4856 -0.039667975 -0.51241786 0.37766039 0.015753545 -2313.4856 0 1478751 -2313.4856 -2313.4856 -0.1473979 6.4283185e-05 -0.42359038 -0.018667616 -2313.4856 0 Loop time of 1.06455 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 = -2313.36828629 -2313.48561196 -2313.48561196 Force two-norm initial, final = 19.416 0.000609644 Force max component initial, final = 18.6231 0.000458234 Final line search alpha, max atom move = 1 0.000458234 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70304 | 0.70304 | 0.70304 | 0.0 | 66.04 Neigh | 0.23444 | 0.23444 | 0.23444 | 0.0 | 22.02 Comm | 0.045498 | 0.045498 | 0.045498 | 0.0 | 4.27 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.05 Other | | 0.0809 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 259 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478751 -2314.7548 -2314.7548 -6028.1852 1054.5864 -872.52601 -18266.616 -2314.7548 0 1478800 -2314.8839 -2314.8839 -584.51072 -495.2572 -169.11425 -1089.1607 -2314.8839 0 1478900 -2314.89 -2314.89 19.198635 -6.617308 -87.456912 151.67013 -2314.89 0 1479000 -2314.89 -2314.89 -16.497556 43.438476 -46.213864 -46.71728 -2314.89 0 1479100 -2314.8901 -2314.8901 0.45131336 -3.5258562 4.0710082 0.80878812 -2314.8901 0 1479200 -2314.8901 -2314.8901 -0.020954244 0.79872617 -1.3667173 0.50512836 -2314.8901 0 1479300 -2314.8901 -2314.8901 -0.038390438 0.33717375 -0.33033731 -0.12200775 -2314.8901 0 1479400 -2314.8901 -2314.8901 -0.27982843 -0.55281548 -0.099273842 -0.18739595 -2314.8901 0 1479500 -2314.8901 -2314.8901 -0.0078679274 0.018589244 -0.024246132 -0.017946894 -2314.8901 0 1479600 -2314.8901 -2314.8901 0.039059659 0.046287375 0.034026818 0.036864785 -2314.8901 0 1479638 -2314.8901 -2314.8901 -0.13320158 -0.10343893 -0.14396792 -0.1521979 -2314.8901 0 Loop time of 1.3344 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.75482808 -2314.89005816 -2314.89005816 Force two-norm initial, final = 20.6121 0.000262277 Force max component initial, final = 19.7595 0.000164644 Final line search alpha, max atom move = 1 0.000164644 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96488 | 0.96488 | 0.96488 | 0.0 | 72.31 Neigh | 0.20333 | 0.20333 | 0.20333 | 0.0 | 15.24 Comm | 0.054003 | 0.054003 | 0.054003 | 0.0 | 4.05 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.06 Other | | 0.1112 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 227 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479638 -2316.1987 -2316.1987 -6176.9245 702.80237 -769.10823 -18464.468 -2316.1987 0 1479700 -2316.3349 -2316.3349 -543.20325 -631.55742 -322.63466 -675.41768 -2316.3349 0 1479800 -2316.3389 -2316.3389 328.14526 874.67826 -252.31825 362.07577 -2316.3389 0 1479900 -2316.339 -2316.339 29.43056 3.1120354 57.067959 28.111685 -2316.339 0 1480000 -2316.339 -2316.339 -7.1607874 -3.0691951 -12.000397 -6.4127706 -2316.339 0 1480100 -2316.339 -2316.339 0.17765909 -1.5155728 0.43064065 1.6179094 -2316.339 0 1480132 -2316.339 -2316.339 0.20784182 -0.22690508 0.29041252 0.56001801 -2316.339 0 Loop time of 0.868588 on 1 procs for 494 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 = -2316.19874715 -2316.33899119 -2316.33899119 Force two-norm initial, final = 20.8177 0.000891645 Force max component initial, final = 19.964 0.000605535 Final line search alpha, max atom move = 1 0.000605535 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56767 | 0.56767 | 0.56767 | 0.0 | 65.36 Neigh | 0.20184 | 0.20184 | 0.20184 | 0.0 | 23.24 Comm | 0.036263 | 0.036263 | 0.036263 | 0.0 | 4.17 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.05 Other | | 0.06228 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 226 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480132 -2317.5767 -2317.5767 -5689.0246 335.86586 -451.37571 -16951.564 -2317.5767 0 1480200 -2317.6942 -2317.6942 69.068119 1266.3375 -1500.4255 441.29231 -2317.6942 0 1480300 -2317.6966 -2317.6966 -7.4135322 19.488621 -48.465667 6.7364497 -2317.6966 0 1480400 -2317.6967 -2317.6967 -4.5789197 -22.757514 10.60887 -1.5881152 -2317.6967 0 1480500 -2317.6967 -2317.6967 1.74274 2.0108662 1.9749219 1.2424318 -2317.6967 0 1480600 -2317.6967 -2317.6967 -3.1857669 -4.7926492 -2.5764952 -2.1881562 -2317.6967 0 1480700 -2317.6967 -2317.6967 -0.29759401 0.015534565 -1.1282249 0.21990832 -2317.6967 0 1480800 -2317.6967 -2317.6967 0.10842623 -0.56851321 0.33458373 0.55920817 -2317.6967 0 1480900 -2317.6967 -2317.6967 -0.029348681 0.43047648 0.24541541 -0.76393793 -2317.6967 0 1481000 -2317.6967 -2317.6967 0.019067123 0.043299167 0.03171962 -0.017817417 -2317.6967 0 1481100 -2317.6967 -2317.6967 -0.0036875195 -0.0059859414 -0.013299677 0.0082230597 -2317.6967 0 1481200 -2317.6967 -2317.6967 0.00018208606 0.00018034971 0.00018300178 0.00018290668 -2317.6967 0 1481300 -2317.6967 -2317.6967 -1.5991909e-07 -2.7555574e-07 2.2166166e-07 -4.258632e-07 -2317.6967 0 1481377 -2317.6967 -2317.6967 4.9262153e-07 2.0010585e-07 6.3513613e-07 6.4262261e-07 -2317.6967 0 Loop time of 1.77272 on 1 procs for 1245 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.57671764 -2317.69666049 -2317.69666049 Force two-norm initial, final = 19.1125 1.01238e-09 Force max component initial, final = 18.3194 6.94534e-10 Final line search alpha, max atom move = 1 6.94534e-10 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3491 | 1.3491 | 1.3491 | 0.0 | 76.10 Neigh | 0.19965 | 0.19965 | 0.19965 | 0.0 | 11.26 Comm | 0.069109 | 0.069109 | 0.069109 | 0.0 | 3.90 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.06 Other | | 0.1536 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 224 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481377 -2318.6989 -2318.6989 -4618.5774 -262.47242 -121.24404 -13472.016 -2318.6989 0 1481400 -2318.766 -2318.766 -1388.3935 -180.19417 -5022.9786 1037.9923 -2318.766 0 1481500 -2318.7738 -2318.7738 139.9511 403.45288 56.683915 -40.283477 -2318.7738 0 1481600 -2318.7739 -2318.7739 -20.489386 -0.32608918 4.3042231 -65.446292 -2318.7739 0 1481700 -2318.7739 -2318.7739 -10.853543 35.192074 -22.455235 -45.29747 -2318.7739 0 1481800 -2318.7739 -2318.7739 5.0410196 6.4679463 5.4088531 3.2462595 -2318.7739 0 1481900 -2318.7739 -2318.7739 0.47766396 0.056096101 1.2272278 0.14966795 -2318.7739 0 1481950 -2318.7739 -2318.7739 0.28384178 0.87024332 0.30425578 -0.32297375 -2318.7739 0 Loop time of 1.02373 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.69893983 -2318.77389163 -2318.77389163 Force two-norm initial, final = 15.1896 0.00106756 Force max component initial, final = 14.5529 0.000939672 Final line search alpha, max atom move = 1 0.000939672 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65642 | 0.65642 | 0.65642 | 0.0 | 64.12 Neigh | 0.25171 | 0.25171 | 0.25171 | 0.0 | 24.59 Comm | 0.042984 | 0.042984 | 0.042984 | 0.0 | 4.20 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.05 Other | | 0.072 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 281 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481950 -2319.3456 -2319.3456 -2642.8072 -913.48176 524.27612 -7539.2161 -2319.3456 0 1482000 -2319.3674 -2319.3674 67.605982 -104.25124 304.85343 2.215751 -2319.3674 0 1482100 -2319.3684 -2319.3684 -92.411099 -161.82809 -129.02495 13.619736 -2319.3684 0 1482200 -2319.3685 -2319.3685 -18.438849 -28.280679 -5.819457 -21.216413 -2319.3685 0 1482300 -2319.3685 -2319.3685 -0.41334245 -0.36146053 -0.091555298 -0.78701152 -2319.3685 0 1482400 -2319.3685 -2319.3685 0.079909548 -0.14351513 -0.40506794 0.78831171 -2319.3685 0 1482500 -2319.3685 -2319.3685 -5.037726e-05 0.0002369139 0.00070886848 -0.0010969142 -2319.3685 0 1482539 -2319.3685 -2319.3685 0.00011031429 0.0018534516 0.0015947929 -0.0031173016 -2319.3685 0 Loop time of 0.95079 on 1 procs for 589 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.3455798 -2319.36846185 -2319.36846185 Force two-norm initial, final = 8.57828 4.28852e-06 Force max component initial, final = 8.14149 3.36647e-06 Final line search alpha, max atom move = 1 3.36647e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63873 | 0.63873 | 0.63873 | 0.0 | 67.18 Neigh | 0.19823 | 0.19823 | 0.19823 | 0.0 | 20.85 Comm | 0.039902 | 0.039902 | 0.039902 | 0.0 | 4.20 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.05 Other | | 0.07334 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 220 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482539 -2319.3632 -2319.3632 -37.407841 -1532.9315 1307.6335 113.07448 -2319.3632 0 1482600 -2319.3633 -2319.3633 1.6690766 2.0112228 1.2863452 1.7096619 -2319.3633 0 1482700 -2319.3633 -2319.3633 -0.053580086 -0.30291185 0.10953392 0.032637672 -2319.3633 0 1482800 -2319.3633 -2319.3633 -0.026293229 -0.066191464 0.052953967 -0.065642189 -2319.3633 0 1482900 -2319.3633 -2319.3633 7.1956292e-07 2.7328284e-06 -6.4190169e-06 5.8448773e-06 -2319.3633 0 1482980 -2319.3633 -2319.3633 7.3055491e-07 9.6686624e-07 9.5131079e-07 2.7348769e-07 -2319.3633 0 Loop time of 0.575861 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 = -2319.36322899 -2319.36333386 -2319.36333386 Force two-norm initial, final = 2.17923 1.51911e-09 Force max component initial, final = 1.6551 1.04399e-09 Final line search alpha, max atom move = 1 1.04399e-09 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47869 | 0.47869 | 0.47869 | 0.0 | 83.13 Neigh | 0.021492 | 0.021492 | 0.021492 | 0.0 | 3.73 Comm | 0.020798 | 0.020798 | 0.020798 | 0.0 | 3.61 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.07 Other | | 0.05442 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482980 -2318.7782 -2318.7782 2511.8052 -2136.9671 1990.8895 7681.4931 -2318.7782 0 1483000 -2318.798 -2318.798 317.71518 -106.49064 423.90488 635.73129 -2318.798 0 1483100 -2318.8004 -2318.8004 15.182144 41.35552 -53.357081 57.547994 -2318.8004 0 1483200 -2318.8005 -2318.8005 4.9527621 19.543938 -16.335231 11.649579 -2318.8005 0 1483300 -2318.8005 -2318.8005 10.31047 15.15441 5.588002 10.188998 -2318.8005 0 1483400 -2318.8005 -2318.8005 -2.6979838 2.0484546 -1.0445825 -9.0978235 -2318.8005 0 1483500 -2318.8005 -2318.8005 1.0171644 0.56583634 0.63302452 1.8526322 -2318.8005 0 1483600 -2318.8005 -2318.8005 -0.29824235 0.33716239 0.37445799 -1.6063474 -2318.8005 0 1483700 -2318.8005 -2318.8005 -1.5562493 0.37592978 -3.1733197 -1.8713581 -2318.8005 0 1483800 -2318.8005 -2318.8005 0.0046821413 -0.036609756 -0.02788013 0.07853631 -2318.8005 0 1483900 -2318.8005 -2318.8005 0.0037133703 0.0080596239 0.0044268484 -0.0013463614 -2318.8005 0 1483974 -2318.8005 -2318.8005 0.00087596865 0.0021022931 0.0005482224 -2.2609538e-05 -2318.8005 0 Loop time of 1.44815 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.77819527 -2318.80052613 -2318.80052613 Force two-norm initial, final = 9.22841 5.13199e-06 Force max component initial, final = 8.29366 2.27052e-06 Final line search alpha, max atom move = 1 2.27052e-06 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0796 | 1.0796 | 1.0796 | 0.0 | 74.55 Neigh | 0.18433 | 0.18433 | 0.18433 | 0.0 | 12.73 Comm | 0.057845 | 0.057845 | 0.057845 | 0.0 | 3.99 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.06 Other | | 0.1253 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 206 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483974 -2317.7816 -2317.7816 4593.5769 -2231.8591 2412.3894 13600.2 -2317.7816 0 1484000 -2317.8411 -2317.8411 1594.734 -276.18094 -1056.8484 6117.2315 -2317.8411 0 1484100 -2317.8468 -2317.8468 -106.36741 -176.23793 -114.70305 -28.161234 -2317.8468 0 1484200 -2317.8471 -2317.8471 15.730666 20.463768 53.206339 -26.47811 -2317.8471 0 1484300 -2317.8471 -2317.8471 3.1036621 8.2430242 -10.589719 11.657681 -2317.8471 0 1484400 -2317.8471 -2317.8471 0.54953461 0.42024113 1.440468 -0.21210525 -2317.8471 0 1484500 -2317.8471 -2317.8471 0.04191806 -0.15062002 0.16731063 0.10906357 -2317.8471 0 1484560 -2317.8471 -2317.8471 0.10792383 -0.34769361 0.35318148 0.31828363 -2317.8471 0 Loop time of 0.987066 on 1 procs for 586 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.78162963 -2317.84707386 -2317.84707386 Force two-norm initial, final = 15.7425 0.000791174 Force max component initial, final = 14.6864 0.000381463 Final line search alpha, max atom move = 1 0.000381463 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63687 | 0.63687 | 0.63687 | 0.0 | 64.52 Neigh | 0.23333 | 0.23333 | 0.23333 | 0.0 | 23.64 Comm | 0.042218 | 0.042218 | 0.042218 | 0.0 | 4.28 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.05 Other | | 0.07404 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 261 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484560 -2316.6094 -2316.6094 5629.2435 -2457.2872 2604.0973 16740.921 -2316.6094 0 1484600 -2316.6992 -2316.6992 -1814.5202 -931.17696 -614.91467 -3897.4691 -2316.6992 0 1484700 -2316.7042 -2316.7042 100.76581 62.248374 357.38485 -117.33579 -2316.7042 0 1484800 -2316.7044 -2316.7044 9.0003652 8.4334258 3.8557385 14.711931 -2316.7044 0 1484900 -2316.7044 -2316.7044 5.8113393 22.172313 -11.092438 6.3541422 -2316.7044 0 1485000 -2316.7044 -2316.7044 4.1492619 5.4014839 -0.6104493 7.656751 -2316.7044 0 1485100 -2316.7044 -2316.7044 0.15176828 0.3410371 0.097847945 0.016419779 -2316.7044 0 1485200 -2316.7044 -2316.7044 -0.0080745144 -0.1390262 0.0033967742 0.11140588 -2316.7044 0 1485300 -2316.7044 -2316.7044 -0.010848034 -0.017753948 -0.013521297 -0.001268858 -2316.7044 0 1485400 -2316.7044 -2316.7044 -0.0022779524 -0.0040318558 -0.0010165771 -0.0017854243 -2316.7044 0 1485500 -2316.7044 -2316.7044 -3.5242603e-05 -6.1347616e-05 -0.00011326022 6.8880023e-05 -2316.7044 0 1485600 -2316.7044 -2316.7044 -2.4591842e-07 -1.4673909e-06 -2.13485e-07 9.431206e-07 -2316.7044 0 1485683 -2316.7044 -2316.7044 -2.5739304e-07 -4.1386252e-07 -3.1235361e-07 -4.5963006e-08 -2316.7044 0 Loop time of 1.69191 on 1 procs for 1123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.60939519 -2316.70442087 -2316.70442087 Force two-norm initial, final = 19.2632 6.18066e-10 Force max component initial, final = 18.0831 4.47271e-10 Final line search alpha, max atom move = 1 4.47271e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2369 | 1.2369 | 1.2369 | 0.0 | 73.11 Neigh | 0.24405 | 0.24405 | 0.24405 | 0.0 | 14.42 Comm | 0.067878 | 0.067878 | 0.067878 | 0.0 | 4.01 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.05 Other | | 0.1419 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 267 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485683 -2317.5035 -2317.5035 -3779.1926 -779.49493 340.89321 -10898.976 -2317.5035 0 1485700 -2317.5441 -2317.5441 -36.972443 -192.91562 -134.88273 216.88102 -2317.5441 0 1485800 -2317.55 -2317.55 -361.84169 -446.06085 -195.08259 -444.38162 -2317.55 0 1485900 -2317.5504 -2317.5504 -9.0518212 18.324408 -36.562094 -8.9177774 -2317.5504 0 1486000 -2317.5504 -2317.5504 -2.1287954 5.990943 -2.1194416 -10.257888 -2317.5504 0 1486100 -2317.5504 -2317.5504 -0.28525921 -0.28595088 0.21131386 -0.7811406 -2317.5504 0 1486200 -2317.5504 -2317.5504 -0.90344655 -0.14867355 -1.1087149 -1.4529512 -2317.5504 0 1486300 -2317.5504 -2317.5504 -0.029258741 0.10297574 -0.038783668 -0.1519683 -2317.5504 0 1486400 -2317.5504 -2317.5504 0.00084370907 0.00083931479 0.0037956727 -0.0021038603 -2317.5504 0 1486500 -2317.5504 -2317.5504 1.2143167e-07 9.3684885e-05 4.9950435e-05 -0.00014327102 -2317.5504 0 1486600 -2317.5504 -2317.5504 -1.2646211e-06 -4.0041003e-07 7.6354495e-07 -4.1569982e-06 -2317.5504 0 1486700 -2317.5504 -2317.5504 4.6354905e-08 5.9240111e-08 1.6625062e-07 -8.6426017e-08 -2317.5504 0 1486760 -2317.5504 -2317.5504 5.9439554e-08 1.2978026e-07 6.6339826e-08 -1.7801424e-08 -2317.5504 0 Loop time of 1.56169 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.50351363 -2317.55038729 -2317.55038729 Force two-norm initial, final = 12.3116 1.80411e-10 Force max component initial, final = 11.777 1.40198e-10 Final line search alpha, max atom move = 1 1.40198e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1812 | 1.1812 | 1.1812 | 0.0 | 75.63 Neigh | 0.18355 | 0.18355 | 0.18355 | 0.0 | 11.75 Comm | 0.061236 | 0.061236 | 0.061236 | 0.0 | 3.92 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.06 Other | | 0.1346 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 204 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486760 -2316.3391 -2316.3391 5576.2768 -2631.9113 2911.9401 16448.802 -2316.3391 0 1486800 -2316.4252 -2316.4252 -1199.6736 -97.45213 -1274.1297 -2227.4388 -2316.4252 0 1486900 -2316.4302 -2316.4302 11.581356 77.607203 -190.23331 147.37017 -2316.4302 0 1487000 -2316.4303 -2316.4303 -1.8438297 20.453215 3.9090725 -29.893776 -2316.4303 0 1487100 -2316.4303 -2316.4303 0.078389293 -21.147825 10.96087 10.422123 -2316.4303 0 1487200 -2316.4304 -2316.4304 2.3732285 -1.5197872 5.8764191 2.7630535 -2316.4304 0 1487300 -2316.4304 -2316.4304 -0.41744629 -0.60527593 0.030910111 -0.67797305 -2316.4304 0 1487350 -2316.4304 -2316.4304 -0.050517031 -0.079132908 -0.018975733 -0.053442451 -2316.4304 0 Loop time of 1.01082 on 1 procs for 590 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.33913987 -2316.43035206 -2316.43035206 Force two-norm initial, final = 19.0166 0.000115943 Force max component initial, final = 17.7691 8.55266e-05 Final line search alpha, max atom move = 1 8.55266e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64802 | 0.64802 | 0.64802 | 0.0 | 64.11 Neigh | 0.24458 | 0.24458 | 0.24458 | 0.0 | 24.20 Comm | 0.043529 | 0.043529 | 0.043529 | 0.0 | 4.31 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.05 Other | | 0.07407 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 271 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487350 -2315.2729 -2315.2729 5495.6405 -2308.1863 2582.2033 16212.904 -2315.2729 0 1487400 -2315.3545 -2315.3545 -2346.2358 -1863.1773 -1205.7331 -3969.7971 -2315.3545 0 1487500 -2315.3584 -2315.3584 -101.24388 -4.2537707 -40.959138 -258.51874 -2315.3584 0 1487600 -2315.3585 -2315.3585 12.611384 10.960447 4.8839349 21.989769 -2315.3585 0 1487700 -2315.3585 -2315.3585 -0.93751002 -2.1506883 -0.68589945 0.024057703 -2315.3585 0 1487800 -2315.3585 -2315.3585 0.89772503 6.0883583 -4.543094 1.1479107 -2315.3585 0 1487900 -2315.3585 -2315.3585 0.11370143 0.57150799 -0.36328059 0.1328769 -2315.3585 0 1488000 -2315.3585 -2315.3585 0.016528932 -0.060911474 0.06075965 0.04973862 -2315.3585 0 1488100 -2315.3585 -2315.3585 -0.00038121003 0.0014624832 0.0036879573 -0.0062940705 -2315.3585 0 1488148 -2315.3585 -2315.3585 -0.00061894953 -0.0022173155 0.00028600961 7.445733e-05 -2315.3585 0 Loop time of 1.24692 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.27294528 -2315.35850967 -2315.35850967 Force two-norm initial, final = 18.6233 3.61908e-06 Force max component initial, final = 17.5204 2.39724e-06 Final line search alpha, max atom move = 1 2.39724e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8761 | 0.8761 | 0.8761 | 0.0 | 70.26 Neigh | 0.21999 | 0.21999 | 0.21999 | 0.0 | 17.64 Comm | 0.050838 | 0.050838 | 0.050838 | 0.0 | 4.08 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.05 Other | | 0.09914 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59707 ave 59707 max 59707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59707 Ave neighs/atom = 514.716 Neighbor list builds = 243 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488148 -2314.3408 -2314.3408 4795.1136 -2073.7455 2188.456 14270.63 -2314.3408 0 1488200 -2314.4052 -2314.4052 -133.30105 -193.79854 -169.05908 -37.04553 -2314.4052 0 1488300 -2314.4082 -2314.4082 -56.859782 -119.4282 18.686429 -69.837573 -2314.4082 0 1488400 -2314.4083 -2314.4083 1.4937971 15.92804 -9.5294654 -1.9171828 -2314.4083 0 1488500 -2314.4083 -2314.4083 -28.708928 -51.390508 24.034672 -58.770948 -2314.4083 0 1488600 -2314.4083 -2314.4083 0.74966275 0.17552019 1.4359617 0.63750637 -2314.4083 0 1488621 -2314.4083 -2314.4083 -0.29847064 0.0024435881 -0.94319605 0.045340542 -2314.4083 0 Loop time of 0.84825 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.34077778 -2314.40827291 -2314.40827291 Force two-norm initial, final = 16.3959 0.00104417 Force max component initial, final = 15.427 0.00101991 Final line search alpha, max atom move = 1 0.00101991 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51927 | 0.51927 | 0.51927 | 0.0 | 61.22 Neigh | 0.23166 | 0.23166 | 0.23166 | 0.0 | 27.31 Comm | 0.037383 | 0.037383 | 0.037383 | 0.0 | 4.41 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.05 Other | | 0.05942 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 257 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488621 -2313.5719 -2313.5719 4033.9744 -1592.7629 1765.8623 11928.824 -2313.5719 0 1488700 -2313.6182 -2313.6182 -37.075501 -106.24953 -184.19904 179.22206 -2313.6182 0 1488800 -2313.619 -2313.619 54.222057 112.08455 -4.5457863 55.127412 -2313.619 0 1488900 -2313.6191 -2313.6191 9.8286771 32.870453 13.052277 -16.436699 -2313.6191 0 1489000 -2313.6191 -2313.6191 3.8465927 12.311951 -5.5184628 4.7462903 -2313.6191 0 1489100 -2313.6191 -2313.6191 21.405161 14.378756 34.559224 15.277504 -2313.6191 0 1489200 -2313.6191 -2313.6191 0.6100433 1.6361941 4.0696726 -3.8757368 -2313.6191 0 1489300 -2313.6191 -2313.6191 -0.018312301 -0.09224958 -0.13224201 0.16955469 -2313.6191 0 1489400 -2313.6191 -2313.6191 -0.0006312099 -0.00036025764 -0.00091934081 -0.00061403126 -2313.6191 0 1489429 -2313.6191 -2313.6191 7.2877081e-06 -9.3144567e-05 -4.6290626e-05 0.00016129832 -2313.6191 0 Loop time of 1.30267 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 = -2313.57186661 -2313.61907882 -2313.61907882 Force two-norm initial, final = 13.6695 2.09602e-07 Force max component initial, final = 12.8996 1.74421e-07 Final line search alpha, max atom move = 1 1.74421e-07 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88469 | 0.88469 | 0.88469 | 0.0 | 67.91 Neigh | 0.26244 | 0.26244 | 0.26244 | 0.0 | 20.15 Comm | 0.054197 | 0.054197 | 0.054197 | 0.0 | 4.16 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.05 Other | | 0.1005 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59651 ave 59651 max 59651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59651 Ave neighs/atom = 514.233 Neighbor list builds = 291 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489429 -2312.9805 -2312.9805 3066.8579 -1308.3293 1311.051 9197.8518 -2312.9805 0 1489500 -2313.0082 -2313.0082 85.010079 82.107849 82.86519 90.057197 -2313.0082 0 1489600 -2313.0088 -2313.0088 13.051211 -15.401169 56.764692 -2.209891 -2313.0088 0 1489700 -2313.0088 -2313.0088 2.5467719 -1.3357974 5.5107798 3.4653334 -2313.0088 0 1489800 -2313.0088 -2313.0088 0.18366765 0.019049505 0.69782547 -0.16587203 -2313.0088 0 1489900 -2313.0088 -2313.0088 0.51512946 -0.12409167 0.27488274 1.3945973 -2313.0088 0 1490000 -2313.0088 -2313.0088 0.013682455 0.029780241 0.021416847 -0.010149722 -2313.0088 0 1490100 -2313.0088 -2313.0088 0.0040140014 0.0018825557 -0.0014070548 0.011566503 -2313.0088 0 1490200 -2313.0088 -2313.0088 -2.8823647e-06 -1.6966991e-06 -2.9297423e-06 -4.0206528e-06 -2313.0088 0 1490235 -2313.0088 -2313.0088 2.5533257e-05 -3.6815564e-06 -3.1838191e-06 8.3465146e-05 -2313.0088 0 Loop time of 1.21231 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 = -2312.98047052 -2313.00881874 -2313.00881874 Force two-norm initial, final = 10.542 9.06588e-08 Force max component initial, final = 9.94911 9.02812e-08 Final line search alpha, max atom move = 1 9.02812e-08 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88806 | 0.88806 | 0.88806 | 0.0 | 73.25 Neigh | 0.17416 | 0.17416 | 0.17416 | 0.0 | 14.37 Comm | 0.048211 | 0.048211 | 0.048211 | 0.0 | 3.98 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.06 Other | | 0.101 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59627 ave 59627 max 59627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59627 Ave neighs/atom = 514.026 Neighbor list builds = 193 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490235 -2312.5721 -2312.5721 2113.8263 -973.34414 911.01874 6403.8043 -2312.5721 0 1490300 -2312.5855 -2312.5855 -48.107251 373.5437 207.69345 -725.5589 -2312.5855 0 1490400 -2312.5858 -2312.5858 31.444914 42.545385 33.909853 17.879506 -2312.5858 0 1490500 -2312.5858 -2312.5858 -5.3047768 1.9043651 -5.7111733 -12.107522 -2312.5858 0 1490600 -2312.5858 -2312.5858 0.41405353 0.093174189 1.3023081 -0.15332175 -2312.5858 0 1490700 -2312.5858 -2312.5858 0.09832966 -0.011324148 0.16178679 0.14452633 -2312.5858 0 1490735 -2312.5858 -2312.5858 -0.076809162 0.032956315 -0.22618638 -0.03719742 -2312.5858 0 Loop time of 0.774726 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 = -2312.57205096 -2312.58579957 -2312.58579957 Force two-norm initial, final = 7.34343 0.000297472 Force max component initial, final = 6.92835 0.000244747 Final line search alpha, max atom move = 1 0.000244747 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54821 | 0.54821 | 0.54821 | 0.0 | 70.76 Neigh | 0.13152 | 0.13152 | 0.13152 | 0.0 | 16.98 Comm | 0.031672 | 0.031672 | 0.031672 | 0.0 | 4.09 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.05 Other | | 0.06283 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 Neighbor list builds = 145 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490735 -2312.3489 -2312.3489 1173.8722 -404.20494 469.56413 3456.2573 -2312.3489 0 1490800 -2312.353 -2312.353 17.052257 35.196071 15.132131 0.82856922 -2312.353 0 1490900 -2312.3531 -2312.3531 -1.7900483 -1.2382717 -5.987713 1.8558398 -2312.3531 0 1491000 -2312.3531 -2312.3531 3.7202638 0.55843781 9.3018038 1.3005498 -2312.3531 0 1491100 -2312.3531 -2312.3531 0.089966134 0.24170659 0.0010569445 0.02713487 -2312.3531 0 1491200 -2312.3531 -2312.3531 -0.0046009336 0.0010120496 -0.0077191171 -0.0070957332 -2312.3531 0 1491300 -2312.3531 -2312.3531 4.9886825e-07 1.1293625e-06 2.4362425e-07 1.2361805e-07 -2312.3531 0 1491400 -2312.3531 -2312.3531 -3.2515761e-08 -1.4537883e-08 -4.1466513e-08 -4.1542887e-08 -2312.3531 0 1491472 -2312.3531 -2312.3531 -5.8250535e-09 -4.9625872e-08 4.1480271e-08 -9.3295592e-09 -2312.3531 0 Loop time of 1.08066 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.34894578 -2312.35312032 -2312.35312032 Force two-norm initial, final = 3.94818 7.96883e-11 Force max component initial, final = 3.73993 5.3704e-11 Final line search alpha, max atom move = 1 5.3704e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80694 | 0.80694 | 0.80694 | 0.0 | 74.67 Neigh | 0.13768 | 0.13768 | 0.13768 | 0.0 | 12.74 Comm | 0.042743 | 0.042743 | 0.042743 | 0.0 | 3.96 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.06 Other | | 0.09252 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59560 ave 59560 max 59560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59560 Ave neighs/atom = 513.448 Neighbor list builds = 152 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491472 -2312.3105 -2312.3105 197.56491 -140.35424 86.57521 646.47376 -2312.3105 0 1491500 -2312.3106 -2312.3106 -86.460396 -155.50783 -66.060125 -37.813229 -2312.3106 0 1491600 -2312.3106 -2312.3106 0.43594034 2.0452473 -1.2223758 0.48494949 -2312.3106 0 1491700 -2312.3106 -2312.3106 -1.9673113 -0.94522009 -1.9753163 -2.9813975 -2312.3106 0 1491800 -2312.3106 -2312.3106 -0.060936667 0.1669653 -0.27952988 -0.070245424 -2312.3106 0 1491900 -2312.3106 -2312.3106 0.0047195466 0.0066439802 0.0035733395 0.00394132 -2312.3106 0 1492000 -2312.3106 -2312.3106 1.1612558e-05 -4.460957e-05 2.665869e-05 5.2788555e-05 -2312.3106 0 1492055 -2312.3106 -2312.3106 3.0285542e-07 2.1335454e-07 -1.99271e-07 8.9448272e-07 -2312.3106 0 Loop time of 0.820128 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 = -2312.31045316 -2312.31060125 -2312.31060125 Force two-norm initial, final = 0.749267 1.36316e-09 Force max component initial, final = 0.699594 9.6798e-10 Final line search alpha, max atom move = 1 9.6798e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65053 | 0.65053 | 0.65053 | 0.0 | 79.32 Neigh | 0.065523 | 0.065523 | 0.065523 | 0.0 | 7.99 Comm | 0.030814 | 0.030814 | 0.030814 | 0.0 | 3.76 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.06 Other | | 0.07266 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492055 -2312.4568 -2312.4568 -739.40191 284.06049 -307.07534 -2195.1909 -2312.4568 0 1492100 -2312.4584 -2312.4584 -34.632576 -42.921306 -139.64776 78.671337 -2312.4584 0 1492200 -2312.4585 -2312.4585 2.059873 0.43372453 -25.4494 31.195294 -2312.4585 0 1492300 -2312.4585 -2312.4585 -0.18701619 1.0292448 1.2871403 -2.8774337 -2312.4585 0 1492400 -2312.4585 -2312.4585 0.45361204 0.20220664 0.97623294 0.18239654 -2312.4585 0 1492500 -2312.4585 -2312.4585 0.61194229 0.94901986 -0.42624804 1.313055 -2312.4585 0 1492600 -2312.4585 -2312.4585 -0.056223746 0.54259397 -1.4317706 0.72050537 -2312.4585 0 1492659 -2312.4585 -2312.4585 0.17676202 0.071273186 -0.024499375 0.48351226 -2312.4585 0 Loop time of 0.907243 on 1 procs for 604 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.45683317 -2312.45845975 -2312.45845975 Force two-norm initial, final = 2.50381 0.000571915 Force max component initial, final = 2.3756 0.000523251 Final line search alpha, max atom move = 1 0.000523251 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67504 | 0.67504 | 0.67504 | 0.0 | 74.41 Neigh | 0.12042 | 0.12042 | 0.12042 | 0.0 | 13.27 Comm | 0.035616 | 0.035616 | 0.035616 | 0.0 | 3.93 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.06 Other | | 0.07555 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492659 -2312.7876 -2312.7876 -1542.8208 800.60138 -656.16043 -4772.9033 -2312.7876 0 1492700 -2312.7954 -2312.7954 100.90697 -136.37324 248.91726 190.17688 -2312.7954 0 1492800 -2312.7959 -2312.7959 -16.827872 -9.5010903 -16.529095 -24.453429 -2312.7959 0 1492900 -2312.7959 -2312.7959 -1.9314786 -4.7794261 -2.7691245 1.7541146 -2312.7959 0 1493000 -2312.7959 -2312.7959 1.1465514 -0.54844465 2.8724537 1.1156451 -2312.7959 0 1493100 -2312.7959 -2312.7959 0.017095387 0.016092456 0.031194779 0.0039989251 -2312.7959 0 1493200 -2312.7959 -2312.7959 0.0016009097 0.003177373 0.00059354956 0.0010318064 -2312.7959 0 1493300 -2312.7959 -2312.7959 0.0023352936 0.0041157821 0.00081722362 0.0020728751 -2312.7959 0 1493400 -2312.7959 -2312.7959 1.357501e-05 -0.00011469888 0.00010382761 5.1596296e-05 -2312.7959 0 1493445 -2312.7959 -2312.7959 -2.8746799e-08 -1.8620635e-07 -1.0614468e-07 2.0611063e-07 -2312.7959 0 Loop time of 1.18493 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 = -2312.78763671 -2312.79589935 -2312.79589935 Force two-norm initial, final = 5.48451 4.89703e-10 Force max component initial, final = 5.16488 2.2304e-10 Final line search alpha, max atom move = 1 2.2304e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88035 | 0.88035 | 0.88035 | 0.0 | 74.30 Neigh | 0.16035 | 0.16035 | 0.16035 | 0.0 | 13.53 Comm | 0.045946 | 0.045946 | 0.045946 | 0.0 | 3.88 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.06 Other | | 0.09746 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 176 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493445 -2313.3015 -2313.3015 -2446.9277 1025.4489 -1019.6519 -7346.5802 -2313.3015 0 1493500 -2313.321 -2313.321 152.73353 25.061888 85.266294 347.87242 -2313.321 0 1493600 -2313.3214 -2313.3214 11.346995 9.3565791 17.316262 7.3681442 -2313.3214 0 1493700 -2313.3214 -2313.3214 1.6733713 1.5852043 2.033529 1.4013805 -2313.3214 0 1493800 -2313.3214 -2313.3214 4.4494311 5.523722 8.3101547 -0.48558324 -2313.3214 0 1493900 -2313.3214 -2313.3214 -0.053690552 2.0806944 0.46329714 -2.7050632 -2313.3214 0 1494000 -2313.3214 -2313.3214 0.4305432 0.19830897 -0.50653839 1.599859 -2313.3214 0 1494100 -2313.3214 -2313.3214 0.35198835 0.16582168 0.3551367 0.53500665 -2313.3214 0 1494200 -2313.3214 -2313.3214 -0.34434575 0.13398205 -0.57162594 -0.59539337 -2313.3214 0 1494300 -2313.3214 -2313.3214 0.02367767 -0.013031397 0.018760374 0.065304033 -2313.3214 0 1494377 -2313.3214 -2313.3214 -0.00014640449 0.00021210052 -0.00063248648 -1.8827513e-05 -2313.3214 0 Loop time of 1.38714 on 1 procs for 932 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.30151651 -2313.32141941 -2313.32141941 Force two-norm initial, final = 8.41019 1.01543e-06 Force max component initial, final = 7.94898 6.84233e-07 Final line search alpha, max atom move = 1 6.84233e-07 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.039 | 1.039 | 1.039 | 0.0 | 74.90 Neigh | 0.17832 | 0.17832 | 0.17832 | 0.0 | 12.86 Comm | 0.053473 | 0.053473 | 0.053473 | 0.0 | 3.85 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.06 Other | | 0.1154 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 196 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494377 -2313.9954 -2313.9954 -3227.4989 1318.589 -1340.8415 -9660.2441 -2313.9954 0 1494400 -2314.0275 -2314.0275 -277.31228 -419.21469 491.34707 -904.06922 -2314.0275 0 1494500 -2314.0308 -2314.0308 -35.024486 -120.76842 33.972797 -18.277833 -2314.0308 0 1494600 -2314.0308 -2314.0308 0.87698714 2.6036755 -0.73901971 0.76630561 -2314.0308 0 1494700 -2314.0308 -2314.0308 -0.66581941 -2.9001541 2.4052077 -1.5025119 -2314.0308 0 1494800 -2314.0308 -2314.0308 -0.088849733 -0.1942351 -0.36176691 0.28945281 -2314.0308 0 1494900 -2314.0308 -2314.0308 -0.054786334 -0.2872928 -0.12597324 0.24890704 -2314.0308 0 1494961 -2314.0308 -2314.0308 -0.064864648 0.061272672 0.029399113 -0.28526573 -2314.0308 0 Loop time of 0.897121 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.99537608 -2314.0308045 -2314.0308045 Force two-norm initial, final = 11.0609 0.000332356 Force max component initial, final = 10.4504 0.000308604 Final line search alpha, max atom move = 1 0.000308604 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6515 | 0.6515 | 0.6515 | 0.0 | 72.62 Neigh | 0.13708 | 0.13708 | 0.13708 | 0.0 | 15.28 Comm | 0.035373 | 0.035373 | 0.035373 | 0.0 | 3.94 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.05 Other | | 0.07259 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 150 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494961 -2314.8582 -2314.8582 -3936.4463 1641.6823 -1681.786 -11769.235 -2314.8582 0 1495000 -2314.9085 -2314.9085 286.90532 1817.2854 85.238187 -1041.8076 -2314.9085 0 1495100 -2314.9116 -2314.9116 37.44039 -44.397373 81.372426 75.346117 -2314.9116 0 1495200 -2314.9117 -2314.9117 6.1701169 6.0498641 1.9243704 10.536116 -2314.9117 0 1495300 -2314.9117 -2314.9117 -34.582718 -30.188314 -20.388743 -53.171097 -2314.9117 0 1495400 -2314.9117 -2314.9117 -2.0268519 -0.27873103 -2.9038826 -2.897942 -2314.9117 0 1495500 -2314.9117 -2314.9117 0.2256633 -0.045533246 0.28850426 0.43401888 -2314.9117 0 1495539 -2314.9117 -2314.9117 -0.022046805 -0.12558104 -0.05310526 0.11254589 -2314.9117 0 Loop time of 1.03183 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.85822169 -2314.9116685 -2314.9116685 Force two-norm initial, final = 13.4875 0.000223698 Force max component initial, final = 12.7288 0.00013577 Final line search alpha, max atom move = 1 0.00013577 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64713 | 0.64713 | 0.64713 | 0.0 | 62.72 Neigh | 0.26716 | 0.26716 | 0.26716 | 0.0 | 25.89 Comm | 0.044217 | 0.044217 | 0.044217 | 0.0 | 4.29 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.05 Other | | 0.07269 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 292 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495539 -2315.8647 -2315.8647 -4495.0015 1965.3726 -2054.4595 -13395.918 -2315.8647 0 1495600 -2315.9338 -2315.9338 20.61496 -106.35144 49.793258 118.40306 -2315.9338 0 1495700 -2315.9353 -2315.9353 -39.503426 -42.413465 -24.722459 -51.374352 -2315.9353 0 1495800 -2315.9354 -2315.9354 -37.120731 -67.388721 -56.576556 12.603082 -2315.9354 0 1495900 -2315.9354 -2315.9354 0.40707245 -3.617833 0.67877847 4.1602719 -2315.9354 0 1496000 -2315.9354 -2315.9354 0.66479053 0.28142492 1.4463989 0.26654778 -2315.9354 0 1496100 -2315.9354 -2315.9354 -0.096144094 0.16710211 -0.53832494 0.082790552 -2315.9354 0 1496200 -2315.9354 -2315.9354 -0.046952889 0.099778477 -0.16566211 -0.074975036 -2315.9354 0 1496300 -2315.9354 -2315.9354 -0.076893075 -0.10227028 -0.060158788 -0.068250155 -2315.9354 0 1496400 -2315.9354 -2315.9354 4.9386035e-06 9.0190513e-05 -0.00080065137 0.00072527667 -2315.9354 0 1496500 -2315.9354 -2315.9354 1.842972e-05 1.2094183e-05 2.6846474e-05 1.6348504e-05 -2315.9354 0 1496600 -2315.9354 -2315.9354 -8.8388963e-09 -1.4579018e-08 -4.9406022e-08 3.746835e-08 -2315.9354 0 1496656 -2315.9354 -2315.9354 -5.6049641e-08 -6.207056e-08 -2.5210457e-09 -1.0355732e-07 -2315.9354 0 Loop time of 1.66074 on 1 procs for 1117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.86470299 -2315.93536494 -2315.93536494 Force two-norm initial, final = 15.3906 1.32664e-10 Force max component initial, final = 14.4837 1.11971e-10 Final line search alpha, max atom move = 1 1.11971e-10 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2542 | 1.2542 | 1.2542 | 0.0 | 75.52 Neigh | 0.20121 | 0.20121 | 0.20121 | 0.0 | 12.12 Comm | 0.064126 | 0.064126 | 0.064126 | 0.0 | 3.86 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.06 Other | | 0.14 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 220 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496656 -2316.9654 -2316.9654 -4942.8183 2076.883 -2401.8375 -14503.501 -2316.9654 0 1496700 -2317.0429 -2317.0429 -31.515151 -37.853032 128.54058 -185.233 -2317.0429 0 1496800 -2317.0477 -2317.0477 -34.336705 -50.25827 -24.738206 -28.013639 -2317.0477 0 1496900 -2317.0478 -2317.0478 -9.1375667 -2.4104246 -32.401848 7.3995724 -2317.0478 0 1497000 -2317.0478 -2317.0478 2.0606222 -7.3885894 41.531131 -27.960675 -2317.0478 0 1497100 -2317.0478 -2317.0478 -0.87399789 -0.84120448 -1.8573392 0.076550047 -2317.0478 0 1497200 -2317.0478 -2317.0478 0.18350016 0.36852143 0.049448631 0.13253042 -2317.0478 0 1497300 -2317.0478 -2317.0478 0.30278953 0.52802989 -0.0002680272 0.38060674 -2317.0478 0 1497400 -2317.0478 -2317.0478 0.00084342517 -0.001303032 -0.0092745637 0.013107871 -2317.0478 0 1497500 -2317.0478 -2317.0478 9.6959993e-07 -6.6340603e-06 -3.4432514e-06 1.2986111e-05 -2317.0478 0 1497533 -2317.0478 -2317.0478 2.1841732e-07 -3.9005944e-07 3.0008777e-08 1.0153026e-06 -2317.0478 0 Loop time of 1.35368 on 1 procs for 877 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.96537701 -2317.04783081 -2317.04783081 Force two-norm initial, final = 16.671 2.84732e-09 Force max component initial, final = 15.676 1.09744e-09 Final line search alpha, max atom move = 1 1.09744e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97923 | 0.97923 | 0.97923 | 0.0 | 72.34 Neigh | 0.20944 | 0.20944 | 0.20944 | 0.0 | 15.47 Comm | 0.054084 | 0.054084 | 0.054084 | 0.0 | 4.00 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.06 Other | | 0.11 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 229 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497533 -2318.0684 -2318.0684 -4719.9139 2333.1356 -2574.5504 -13918.327 -2318.0684 0 1497600 -2318.1458 -2318.1458 275.81397 1402.8134 -624.36853 48.996989 -2318.1458 0 1497700 -2318.1473 -2318.1473 -24.050677 22.977292 -73.76046 -21.368863 -2318.1473 0 1497800 -2318.1474 -2318.1474 1.2584626 12.253068 -6.6833614 -1.7943182 -2318.1474 0 1497900 -2318.1474 -2318.1474 1.4223422 1.3729307 1.6032744 1.2908215 -2318.1474 0 1498000 -2318.1474 -2318.1474 -0.24382186 -0.25246282 -0.24017286 -0.23882991 -2318.1474 0 1498075 -2318.1474 -2318.1474 -0.40718322 -0.18287709 -0.5219502 -0.51672238 -2318.1474 0 Loop time of 0.898289 on 1 procs for 542 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.06838578 -2318.14737115 -2318.14737115 Force two-norm initial, final = 16.1254 0.000828672 Force max component initial, final = 15.038 0.0005638 Final line search alpha, max atom move = 1 0.0005638 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60658 | 0.60658 | 0.60658 | 0.0 | 67.53 Neigh | 0.18538 | 0.18538 | 0.18538 | 0.0 | 20.64 Comm | 0.037485 | 0.037485 | 0.037485 | 0.0 | 4.17 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.05 Other | | 0.06831 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 204 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498075 -2319.0215 -2319.0215 -4078.4595 2350.9601 -2638.5276 -11947.811 -2319.0215 0 1498100 -2319.0739 -2319.0739 -423.37801 329.45918 -1404.4394 -195.15377 -2319.0739 0 1498200 -2319.0787 -2319.0787 97.72261 62.411513 111.58106 119.17526 -2319.0787 0 1498300 -2319.0789 -2319.0789 -35.939728 -27.506933 -25.806394 -54.505856 -2319.0789 0 1498400 -2319.0789 -2319.0789 2.3515954 10.928367 1.3189873 -5.1925678 -2319.0789 0 1498500 -2319.0789 -2319.0789 2.3278298 0.27798473 5.0223299 1.6831746 -2319.0789 0 1498600 -2319.0789 -2319.0789 -0.38435224 -0.11994799 -0.84198338 -0.19112536 -2319.0789 0 1498698 -2319.0789 -2319.0789 -0.0068241786 -0.0064306073 -0.00092007512 -0.013121854 -2319.0789 0 Loop time of 1.05491 on 1 procs for 623 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.02147891 -2319.07891475 -2319.07891475 Force two-norm initial, final = 13.9852 3.53051e-05 Force max component initial, final = 12.9046 1.41736e-05 Final line search alpha, max atom move = 1 1.41736e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72451 | 0.72451 | 0.72451 | 0.0 | 68.68 Neigh | 0.2089 | 0.2089 | 0.2089 | 0.0 | 19.80 Comm | 0.042641 | 0.042641 | 0.042641 | 0.0 | 4.04 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.05 Other | | 0.07821 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 230 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498698 -2319.6223 -2319.6223 -2439.8141 2388.3977 -2421.6618 -7286.1781 -2319.6223 0 1498700 -2319.6238 -2319.6238 -1149.7819 -1923.4315 -1345.2592 -180.65497 -2319.6238 0 1498800 -2319.644 -2319.644 -60.163332 -34.747856 -147.51941 1.7772646 -2319.644 0 1498900 -2319.644 -2319.644 -6.2202129 12.885871 -29.952541 -1.5939691 -2319.644 0 1499000 -2319.644 -2319.644 -6.013724 -3.6525878 -1.2219479 -13.166636 -2319.644 0 1499100 -2319.644 -2319.644 0.87117997 1.4288685 -1.1025322 2.2872036 -2319.644 0 1499200 -2319.644 -2319.644 -0.035955389 -0.062958502 -0.0025512327 -0.042356434 -2319.644 0 1499300 -2319.644 -2319.644 0.00070232014 -0.0018821968 0.0041635892 -0.00017443201 -2319.644 0 1499400 -2319.644 -2319.644 6.0094623e-05 3.9683878e-05 3.0453933e-05 0.00011014606 -2319.644 0 1499491 -2319.644 -2319.644 4.619804e-10 6.4085305e-08 1.1519409e-07 -1.7789345e-07 -2319.644 0 Loop time of 1.21097 on 1 procs for 793 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.62226399 -2319.6440437 -2319.6440437 Force two-norm initial, final = 9.00103 2.96828e-10 Force max component initial, final = 7.86744 1.92095e-10 Final line search alpha, max atom move = 1 1.92095e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88895 | 0.88895 | 0.88895 | 0.0 | 73.41 Neigh | 0.17534 | 0.17534 | 0.17534 | 0.0 | 14.48 Comm | 0.047468 | 0.047468 | 0.047468 | 0.0 | 3.92 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.05 Other | | 0.09838 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 192 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499491 -2319.6633 -2319.6633 -79.924706 2153.9718 -1986.0123 -407.73366 -2319.6633 0 1499500 -2319.6635 -2319.6635 13.565683 -19.441009 20.087245 40.050812 -2319.6635 0 1499600 -2319.6636 -2319.6636 -1.1987 -1.0031886 0.66290462 -3.2558161 -2319.6636 0 1499700 -2319.6636 -2319.6636 -0.31480583 0.55948284 -0.45308023 -1.0508201 -2319.6636 0 1499800 -2319.6636 -2319.6636 -0.16648412 -2.159158 1.8712584 -0.21155275 -2319.6636 0 1499900 -2319.6636 -2319.6636 -0.068981385 -0.11520694 -0.032835611 -0.058901601 -2319.6636 0 1499904 -2319.6636 -2319.6636 0.038867162 0.0075974437 -0.06348356 0.1724876 -2319.6636 0 Loop time of 0.59366 on 1 procs for 413 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.66328082 -2319.6635602 -2319.6635602 Force two-norm initial, final = 3.19619 0.000199256 Force max component initial, final = 2.32543 0.000186219 Final line search alpha, max atom move = 1 0.000186219 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46453 | 0.46453 | 0.46453 | 0.0 | 78.25 Neigh | 0.054593 | 0.054593 | 0.054593 | 0.0 | 9.20 Comm | 0.022035 | 0.022035 | 0.022035 | 0.0 | 3.71 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.06 Other | | 0.05204 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1499904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499904 -2319.0536 -2319.0536 2821.5643 1768.5087 -1248.8988 7945.083 -2319.0536 0 1500000 -2319.0765 -2319.0765 -300.4984 -6.8379481 -446.90293 -447.75433 -2319.0765 0 1500100 -2319.0766 -2319.0766 11.664815 40.726077 -41.6988 35.967168 -2319.0766 0 1500200 -2319.0766 -2319.0766 -4.2285466 1.426244 -23.440338 9.3284545 -2319.0766 0 1500300 -2319.0766 -2319.0766 -0.49061313 -0.58044802 0.94396687 -1.8353582 -2319.0766 0 1500400 -2319.0766 -2319.0766 0.0010421382 0.025303103 0.0064089748 -0.028585663 -2319.0766 0 1500500 -2319.0766 -2319.0766 -0.076469669 -0.02495897 -0.10181815 -0.10263189 -2319.0766 0 1500600 -2319.0766 -2319.0766 0.010396326 0.013767677 0.018804782 -0.0013834831 -2319.0766 0 1500612 -2319.0766 -2319.0766 0.00015176832 -0.0032635231 0.003860055 -0.00014122698 -2319.0766 0 Loop time of 1.0892 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.05358983 -2319.07656793 -2319.07656793 Force two-norm initial, final = 9.25639 1.34412e-05 Force max component initial, final = 8.57747 4.16822e-06 Final line search alpha, max atom move = 1 4.16822e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79447 | 0.79447 | 0.79447 | 0.0 | 72.94 Neigh | 0.16339 | 0.16339 | 0.16339 | 0.0 | 15.00 Comm | 0.042886 | 0.042886 | 0.042886 | 0.0 | 3.94 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.06 Other | | 0.08769 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500612 -2317.897 -2317.897 5408.5345 1091.1603 -398.81056 15533.254 -2317.897 0 1500700 -2317.9796 -2317.9796 -769.3429 -1860.5837 -1148.8118 701.36678 -2317.9796 0 1500800 -2317.9809 -2317.9809 58.10662 86.581853 48.609401 39.128607 -2317.9809 0 1500900 -2317.9809 -2317.9809 3.7799965 -13.54847 18.020549 6.8679095 -2317.9809 0 1501000 -2317.9809 -2317.9809 0.09950493 0.75126194 -0.1234495 -0.32929765 -2317.9809 0 1501100 -2317.9809 -2317.9809 0.22827294 1.0047944 -0.25923779 -0.060737756 -2317.9809 0 1501200 -2317.9809 -2317.9809 0.13327583 0.85334321 -0.099670853 -0.35384487 -2317.9809 0 1501300 -2317.9809 -2317.9809 -0.055122313 -0.15384849 -0.10607842 0.094559974 -2317.9809 0 1501325 -2317.9809 -2317.9809 -0.13838722 -0.055794329 -0.21078436 -0.14858296 -2317.9809 0 Loop time of 1.12987 on 1 procs for 713 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.89697795 -2317.98093439 -2317.98093439 Force two-norm initial, final = 17.5627 0.000300823 Force max component initial, final = 16.7725 0.000227675 Final line search alpha, max atom move = 1 0.000227675 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79757 | 0.79757 | 0.79757 | 0.0 | 70.59 Neigh | 0.19836 | 0.19836 | 0.19836 | 0.0 | 17.56 Comm | 0.044912 | 0.044912 | 0.044912 | 0.0 | 3.97 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.05 Other | | 0.08827 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 218 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501325 -2316.4315 -2316.4315 7130.6355 207.92352 246.80664 20937.176 -2316.4315 0 1501400 -2316.5738 -2316.5738 -164.65411 648.19623 -172.55283 -969.60573 -2316.5738 0 1501500 -2316.5761 -2316.5761 -52.704137 -25.91371 -50.324642 -81.87406 -2316.5761 0 1501600 -2316.5761 -2316.5761 15.883948 13.80706 5.0715989 28.773187 -2316.5761 0 1501700 -2316.5761 -2316.5761 -4.9295003 -8.4313746 1.0895647 -7.4466911 -2316.5761 0 1501800 -2316.5761 -2316.5761 2.1259828 3.6806858 1.3080779 1.3891849 -2316.5761 0 1501900 -2316.5761 -2316.5761 0.77974884 2.0488945 0.050994876 0.23935718 -2316.5761 0 1502000 -2316.5761 -2316.5761 -0.17459835 -0.78867621 -0.16149113 0.42637227 -2316.5761 0 1502095 -2316.5761 -2316.5761 -0.10019478 -0.13964881 0.0016714553 -0.16260699 -2316.5761 0 Loop time of 1.19429 on 1 procs for 770 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.43148128 -2316.57610188 -2316.57610188 Force two-norm initial, final = 23.5944 0.000290035 Force max component initial, final = 22.615 0.000175624 Final line search alpha, max atom move = 1 0.000175624 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86199 | 0.86199 | 0.86199 | 0.0 | 72.18 Neigh | 0.18898 | 0.18898 | 0.18898 | 0.0 | 15.82 Comm | 0.047288 | 0.047288 | 0.047288 | 0.0 | 3.96 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.05 Other | | 0.09526 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 208 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502095 -2314.8872 -2314.8872 7789.6964 -505.42602 614.05618 23260.459 -2314.8872 0 1502100 -2314.9966 -2314.9966 -14836.484 -14374.711 -12477.509 -17657.232 -2314.9966 0 1502200 -2315.0597 -2315.0597 55.450225 51.707461 -189.33881 303.98203 -2315.0597 0 1502300 -2315.0607 -2315.0607 -23.797926 -15.203992 -46.350523 -9.8392633 -2315.0607 0 1502400 -2315.0608 -2315.0608 -4.3914325 4.331333 -12.293253 -5.2123774 -2315.0608 0 1502500 -2315.0608 -2315.0608 0.16420012 0.90543881 -1.111063 0.69822458 -2315.0608 0 1502600 -2315.0608 -2315.0608 -0.15970925 -0.096667259 -0.17672816 -0.20573235 -2315.0608 0 1502700 -2315.0608 -2315.0608 -0.022974512 -0.09201499 0.0024704042 0.02062105 -2315.0608 0 1502800 -2315.0608 -2315.0608 -0.0082161544 -0.0088976102 -0.0072448836 -0.0085059693 -2315.0608 0 1502878 -2315.0608 -2315.0608 0.00082054305 0.00094104513 0.00074569141 0.0007748926 -2315.0608 0 Loop time of 1.21917 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.88717343 -2315.06075109 -2315.06075109 Force two-norm initial, final = 26.2192 1.95518e-06 Force max component initial, final = 25.1356 1.01754e-06 Final line search alpha, max atom move = 1 1.01754e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87704 | 0.87704 | 0.87704 | 0.0 | 71.94 Neigh | 0.19412 | 0.19412 | 0.19412 | 0.0 | 15.92 Comm | 0.048985 | 0.048985 | 0.048985 | 0.0 | 4.02 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.06 Other | | 0.09819 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 213 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502878 -2313.4062 -2313.4062 7749.2557 -932.12681 788.48657 23391.407 -2313.4062 0 1502900 -2313.56 -2313.56 1503.4474 4075.9587 -2109.4107 2543.7941 -2313.56 0 1503000 -2313.5773 -2313.5773 174.69279 355.45369 586.66085 -418.03617 -2313.5773 0 1503100 -2313.5779 -2313.5779 -7.4106462 -0.90895422 -14.413733 -6.9092511 -2313.5779 0 1503200 -2313.5779 -2313.5779 5.5379619 47.908369 -27.043876 -4.2506071 -2313.5779 0 1503300 -2313.5779 -2313.5779 -2.0548369 -0.53910683 -7.4651557 1.8397517 -2313.5779 0 1503400 -2313.5779 -2313.5779 -4.1912406 2.0206237 -6.6109443 -7.9834011 -2313.5779 0 1503500 -2313.5779 -2313.5779 0.49525951 -0.12878524 0.8322154 0.78234836 -2313.5779 0 1503600 -2313.5779 -2313.5779 -0.008361995 0.10518126 -0.0078586934 -0.12240855 -2313.5779 0 1503700 -2313.5779 -2313.5779 -0.00030455335 -0.00013430767 0.001599096 -0.0023784484 -2313.5779 0 1503800 -2313.5779 -2313.5779 -2.4573945e-07 -2.4909008e-06 1.7687704e-06 -1.5087887e-08 -2313.5779 0 1503900 -2313.5779 -2313.5779 -1.1080072e-07 -5.8051558e-08 4.9941998e-08 -3.242926e-07 -2313.5779 0 1503921 -2313.5779 -2313.5779 2.4499492e-08 5.004913e-08 1.6194748e-08 7.2546e-09 -2313.5779 0 Loop time of 1.5874 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.40618038 -2313.57791856 -2313.57791856 Force two-norm initial, final = 26.3676 9.40274e-11 Force max component initial, final = 25.2896 5.41439e-11 Final line search alpha, max atom move = 1 5.41439e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1622 | 1.1622 | 1.1622 | 0.0 | 73.22 Neigh | 0.23027 | 0.23027 | 0.23027 | 0.0 | 14.51 Comm | 0.06295 | 0.06295 | 0.06295 | 0.0 | 3.97 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.06 Other | | 0.1308 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 255 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503921 -2312.0646 -2312.0646 7189.0402 -1216.7566 852.33091 21931.546 -2312.0646 0 1504000 -2312.2122 -2312.2122 -955.34255 -2093.5895 -338.90477 -433.53334 -2312.2122 0 1504100 -2312.2146 -2312.2146 10.889899 10.529403 17.768126 4.3721681 -2312.2146 0 1504200 -2312.2146 -2312.2146 -5.8091267 -6.0828681 4.6975005 -16.042012 -2312.2146 0 1504300 -2312.2146 -2312.2146 -0.95669561 0.26203435 -2.0069855 -1.1251357 -2312.2146 0 1504400 -2312.2146 -2312.2146 -0.6667627 1.3838762 1.5777241 -4.9618885 -2312.2146 0 1504500 -2312.2146 -2312.2146 0.13027805 0.15087628 0.022984288 0.21697359 -2312.2146 0 1504600 -2312.2146 -2312.2146 0.031498536 0.027364454 0.071353695 -0.0042225418 -2312.2146 0 1504700 -2312.2146 -2312.2146 5.023482e-05 0.00010981743 2.8083309e-05 1.2803717e-05 -2312.2146 0 1504738 -2312.2146 -2312.2146 -1.6849145e-07 -8.477209e-07 8.2845543e-08 2.5940102e-07 -2312.2146 0 Loop time of 1.27082 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.06457318 -2312.21464564 -2312.21464564 Force two-norm initial, final = 24.7291 1.02517e-09 Force max component initial, final = 23.7232 9.17506e-10 Final line search alpha, max atom move = 1 9.17506e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90837 | 0.90837 | 0.90837 | 0.0 | 71.48 Neigh | 0.20795 | 0.20795 | 0.20795 | 0.0 | 16.36 Comm | 0.051134 | 0.051134 | 0.051134 | 0.0 | 4.02 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.05 Other | | 0.1025 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59560 ave 59560 max 59560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59560 Ave neighs/atom = 513.448 Neighbor list builds = 229 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504738 -2310.899 -2310.899 6370.499 -1324.0921 752.92295 19682.666 -2310.899 0 1504800 -2311.0146 -2311.0146 -258.25585 93.834054 -352.76916 -515.83243 -2311.0146 0 1504900 -2311.0184 -2311.0184 -53.794312 -20.376057 35.990079 -176.99696 -2311.0184 0 1505000 -2311.0185 -2311.0185 -59.253161 -117.14551 6.1866184 -66.800592 -2311.0185 0 1505100 -2311.0185 -2311.0185 -17.158163 -9.3990629 -16.028479 -26.046948 -2311.0185 0 1505200 -2311.0185 -2311.0185 -4.2183875 0.21892394 -14.613724 1.7396376 -2311.0185 0 1505300 -2311.0185 -2311.0185 0.028979085 -0.030457335 -0.32351783 0.44091242 -2311.0185 0 1505400 -2311.0185 -2311.0185 0.15658905 0.12305457 0.14903431 0.19767826 -2311.0185 0 1505500 -2311.0185 -2311.0185 -0.0029086002 -0.0050877943 -0.0053007311 0.0016627247 -2311.0185 0 1505559 -2311.0185 -2311.0185 -3.7625981e-06 2.3512513e-08 1.6562964e-06 -1.2967603e-05 -2311.0185 0 Loop time of 1.31635 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.8989873 -2311.01851116 -2311.01851116 Force two-norm initial, final = 22.1863 3.63839e-08 Force max component initial, final = 21.3011 1.40336e-08 Final line search alpha, max atom move = 1 1.40336e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91586 | 0.91586 | 0.91586 | 0.0 | 69.58 Neigh | 0.24384 | 0.24384 | 0.24384 | 0.0 | 18.52 Comm | 0.053174 | 0.053174 | 0.053174 | 0.0 | 4.04 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.05 Other | | 0.1026 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 270 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505559 -2309.9182 -2309.9182 5299.4186 -1408.6307 667.70756 16639.179 -2309.9182 0 1505600 -2310.0012 -2310.0012 -404.55022 65.884743 -810.12049 -469.4149 -2310.0012 0 1505700 -2310.0052 -2310.0052 9.7419029 24.892966 -36.857935 41.190678 -2310.0052 0 1505800 -2310.0054 -2310.0054 9.9089649 0.86731568 19.996688 8.8628906 -2310.0054 0 1505900 -2310.0054 -2310.0054 3.0454923 -17.684333 17.618007 9.2028027 -2310.0054 0 1506000 -2310.0054 -2310.0054 1.9704067 -2.5717411 4.7642814 3.7186797 -2310.0054 0 1506100 -2310.0054 -2310.0054 0.68249257 1.7280597 0.15378002 0.16563799 -2310.0054 0 1506200 -2310.0054 -2310.0054 -0.098487787 -0.74019345 -0.058423555 0.50315365 -2310.0054 0 1506300 -2310.0054 -2310.0054 0.080308003 0.15439243 -0.094530172 0.18106176 -2310.0054 0 1506325 -2310.0054 -2310.0054 -0.054577317 -0.065652063 -0.052231019 -0.045848871 -2310.0054 0 Loop time of 1.27128 on 1 procs for 766 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.91823604 -2310.00543521 -2310.00543521 Force two-norm initial, final = 18.7876 0.000144879 Force max component initial, final = 18.0154 7.11135e-05 Final line search alpha, max atom move = 1 7.11135e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85356 | 0.85356 | 0.85356 | 0.0 | 67.14 Neigh | 0.26945 | 0.26945 | 0.26945 | 0.0 | 21.20 Comm | 0.051924 | 0.051924 | 0.051924 | 0.0 | 4.08 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.05 Other | | 0.09551 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 298 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506325 -2309.119 -2309.119 4324.8765 -1267.3354 591.77566 13650.189 -2309.119 0 1506400 -2309.1768 -2309.1768 126.42242 79.602508 170.03367 129.63108 -2309.1768 0 1506500 -2309.1782 -2309.1782 34.583492 105.23165 -12.847206 11.366029 -2309.1782 0 1506600 -2309.1782 -2309.1782 71.329469 220.89513 1.1869829 -8.0937018 -2309.1782 0 1506700 -2309.1782 -2309.1782 26.450496 18.626731 45.614365 15.110392 -2309.1782 0 1506800 -2309.1782 -2309.1782 7.6314211 9.1428414 3.3516896 10.399732 -2309.1782 0 1506900 -2309.1782 -2309.1782 0.33198225 0.22616876 0.16826456 0.60151342 -2309.1782 0 1506977 -2309.1782 -2309.1782 -0.0022058156 -0.058866338 -0.071142521 0.12339141 -2309.1782 0 Loop time of 1.06069 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.11898421 -2309.17821759 -2309.17821759 Force two-norm initial, final = 15.4211 0.000175326 Force max component initial, final = 14.785 0.000133649 Final line search alpha, max atom move = 1 0.000133649 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72616 | 0.72616 | 0.72616 | 0.0 | 68.46 Neigh | 0.20926 | 0.20926 | 0.20926 | 0.0 | 19.73 Comm | 0.043422 | 0.043422 | 0.043422 | 0.0 | 4.09 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.05 Other | | 0.08117 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 231 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506977 -2308.497 -2308.497 3398.5594 -958.51713 444.27738 10709.918 -2308.497 0 1507000 -2308.5302 -2308.5302 -318.28213 -311.66731 184.26436 -827.44344 -2308.5302 0 1507100 -2308.5335 -2308.5335 421.17105 242.25809 173.42023 847.83485 -2308.5335 0 1507200 -2308.5337 -2308.5337 -10.480028 1.7514661 -16.475325 -16.716225 -2308.5337 0 1507300 -2308.5337 -2308.5337 -9.8150599 -15.98021 -3.7166659 -9.7483035 -2308.5337 0 1507400 -2308.5337 -2308.5337 -1.3416305 -0.14508573 -0.30369522 -3.5761105 -2308.5337 0 1507500 -2308.5337 -2308.5337 0.8409767 0.83953216 0.22529139 1.4581066 -2308.5337 0 1507585 -2308.5337 -2308.5337 -0.071127167 0.97065614 -0.83736337 -0.34667428 -2308.5337 0 Loop time of 0.944977 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.49700968 -2308.53365968 -2308.53365968 Force two-norm initial, final = 12.0879 0.00157816 Force max component initial, final = 11.604 0.00105199 Final line search alpha, max atom move = 1 0.00105199 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67569 | 0.67569 | 0.67569 | 0.0 | 71.50 Neigh | 0.15554 | 0.15554 | 0.15554 | 0.0 | 16.46 Comm | 0.037647 | 0.037647 | 0.037647 | 0.0 | 3.98 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.06 Other | | 0.07545 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 172 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 : 1507585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507585 -2308.0482 -2308.0482 2377.4268 -851.88985 284.04295 7700.1273 -2308.0482 0 1507600 -2308.0641 -2308.0641 -1570.0745 1719.7548 -3221.8964 -3208.082 -2308.0641 0 1507700 -2308.0674 -2308.0674 -224.54276 -60.683468 -561.97879 -50.966017 -2308.0674 0 1507800 -2308.0675 -2308.0675 -7.1506466 3.9085806 -8.930229 -16.430291 -2308.0675 0 1507900 -2308.0675 -2308.0675 -4.9214808 6.0671141 -15.69302 -5.1385361 -2308.0675 0 1508000 -2308.0675 -2308.0675 3.2095846 4.3387971 3.1785754 2.1113814 -2308.0675 0 1508100 -2308.0675 -2308.0675 -0.23190344 -0.13263463 0.17619288 -0.73926856 -2308.0675 0 1508200 -2308.0675 -2308.0675 -0.21807442 0.010011126 -0.41185708 -0.25237731 -2308.0675 0 1508300 -2308.0675 -2308.0675 -0.030501325 -0.048253252 0.0088904408 -0.052141164 -2308.0675 0 1508400 -2308.0675 -2308.0675 -0.0023338191 -0.02210994 0.0024254405 0.012683042 -2308.0675 0 1508500 -2308.0675 -2308.0675 -0.0014868099 -0.0026423462 -0.00070178994 -0.0011162934 -2308.0675 0 1508600 -2308.0675 -2308.0675 -1.682365e-05 1.5965548e-05 -3.0606838e-05 -3.5829659e-05 -2308.0675 0 1508700 -2308.0675 -2308.0675 5.8558659e-06 -1.563934e-06 1.4064915e-05 5.0666169e-06 -2308.0675 0 1508712 -2308.0675 -2308.0675 9.9139947e-08 -4.374628e-09 1.8157167e-07 1.202228e-07 -2308.0675 0 Loop time of 1.67805 on 1 procs for 1127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.04823556 -2308.06749842 -2308.06749842 Force two-norm initial, final = 8.70618 9.84694e-10 Force max component initial, final = 8.34517 2.61232e-10 Final line search alpha, max atom move = 1 2.61232e-10 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2546 | 1.2546 | 1.2546 | 0.0 | 74.77 Neigh | 0.21759 | 0.21759 | 0.21759 | 0.0 | 12.97 Comm | 0.064888 | 0.064888 | 0.064888 | 0.0 | 3.87 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.06 Other | | 0.1398 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 240 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508712 -2307.767 -2307.767 1495.9012 -533.87952 197.44505 4824.138 -2307.767 0 1508800 -2307.7746 -2307.7746 52.347131 133.59184 -20.083821 43.533379 -2307.7746 0 1508900 -2307.7747 -2307.7747 -39.915764 -10.10305 -38.883371 -70.760872 -2307.7747 0 1509000 -2307.7747 -2307.7747 -11.199654 -12.468586 -27.302332 6.1719556 -2307.7747 0 1509100 -2307.7747 -2307.7747 -0.17242089 0.13856004 -0.26086138 -0.39496134 -2307.7747 0 1509200 -2307.7747 -2307.7747 -0.0019189921 -0.0048228277 0.0052575499 -0.0061916984 -2307.7747 0 1509300 -2307.7747 -2307.7747 -0.0017959983 0.001922284 -0.0012643239 -0.0060459551 -2307.7747 0 1509400 -2307.7747 -2307.7747 -4.0546191e-06 8.5348885e-05 -2.0993393e-06 -9.5413403e-05 -2307.7747 0 1509500 -2307.7747 -2307.7747 8.1770736e-08 -2.3514459e-08 -5.6258053e-08 3.2508472e-07 -2307.7747 0 1509600 -2307.7747 -2307.7747 1.7052918e-08 6.4063191e-08 2.9420442e-09 -1.5846482e-08 -2307.7747 0 1509611 -2307.7747 -2307.7747 -7.0781686e-08 -1.2820613e-07 -4.6206358e-08 -3.7932574e-08 -2307.7747 0 Loop time of 1.29743 on 1 procs for 899 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.76704325 -2307.77469773 -2307.77469773 Force two-norm initial, final = 5.45364 1.57562e-10 Force max component initial, final = 5.22925 1.38991e-10 Final line search alpha, max atom move = 1 1.38991e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99951 | 0.99951 | 0.99951 | 0.0 | 77.04 Neigh | 0.13458 | 0.13458 | 0.13458 | 0.0 | 10.37 Comm | 0.04986 | 0.04986 | 0.04986 | 0.0 | 3.84 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.06 Other | | 0.1126 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 148 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509611 -2307.651 -2307.651 731.64941 -37.479338 121.34627 2111.0813 -2307.651 0 1509700 -2307.6524 -2307.6524 -3.1840859 -38.860623 15.145829 14.162536 -2307.6524 0 1509800 -2307.6524 -2307.6524 -0.34269147 0.14753197 -1.3399821 0.16437572 -2307.6524 0 1509900 -2307.6524 -2307.6524 -2.6536229 -2.2596657 -4.692998 -1.0082051 -2307.6524 0 1510000 -2307.6524 -2307.6524 0.11479217 0.090618917 0.18135702 0.072400579 -2307.6524 0 1510100 -2307.6524 -2307.6524 0.00039038474 0.00044655574 0.00038484876 0.00033974972 -2307.6524 0 1510200 -2307.6524 -2307.6524 5.2308289e-05 0.00017791377 -3.3421827e-05 1.2432921e-05 -2307.6524 0 1510300 -2307.6524 -2307.6524 6.3784584e-07 1.4766748e-06 1.1284175e-07 3.2402098e-07 -2307.6524 0 1510399 -2307.6524 -2307.6524 7.2845042e-08 6.8291432e-08 -2.357894e-08 1.7382263e-07 -2307.6524 0 Loop time of 1.13552 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 = -2307.65100844 -2307.65241844 -2307.65241844 Force two-norm initial, final = 2.36876 2.07708e-10 Force max component initial, final = 2.28864 1.88443e-10 Final line search alpha, max atom move = 1 1.88443e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87408 | 0.87408 | 0.87408 | 0.0 | 76.98 Neigh | 0.11847 | 0.11847 | 0.11847 | 0.0 | 10.43 Comm | 0.043768 | 0.043768 | 0.043768 | 0.0 | 3.85 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.06 Other | | 0.09841 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59414 ave 59414 max 59414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59414 Ave neighs/atom = 512.19 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510399 -2307.6989 -2307.6989 -265.71521 43.106498 -47.151624 -793.10051 -2307.6989 0 1510400 -2307.6989 -2307.6989 111.79471 185.78302 151.89838 -2.2972647 -2307.6989 0 1510500 -2307.699 -2307.699 8.6671355 7.1296182 -2.615206 21.486994 -2307.699 0 1510600 -2307.6991 -2307.6991 -0.042403106 0.79634747 -0.8181467 -0.10541008 -2307.6991 0 1510700 -2307.6991 -2307.6991 0.031926326 0.033996366 0.012287009 0.049495604 -2307.6991 0 1510800 -2307.6991 -2307.6991 -0.00036027684 -0.00048987866 -7.9307527e-05 -0.00051164432 -2307.6991 0 1510900 -2307.6991 -2307.6991 -2.478201e-06 6.093445e-05 -5.6180519e-05 -1.2188535e-05 -2307.6991 0 1511000 -2307.6991 -2307.6991 6.094192e-06 6.4888115e-06 7.3842727e-06 4.4094918e-06 -2307.6991 0 1511100 -2307.6991 -2307.6991 4.6062902e-08 7.448455e-08 -2.5668867e-09 6.6271043e-08 -2307.6991 0 1511119 -2307.6991 -2307.6991 4.7605244e-08 1.2078066e-08 7.0721186e-08 6.001648e-08 -2307.6991 0 Loop time of 0.992346 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.69885946 -2307.69905248 -2307.69905248 Force two-norm initial, final = 0.889377 1.19094e-10 Force max component initial, final = 0.859855 7.66722e-11 Final line search alpha, max atom move = 1 7.66722e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78656 | 0.78656 | 0.78656 | 0.0 | 79.26 Neigh | 0.077227 | 0.077227 | 0.077227 | 0.0 | 7.78 Comm | 0.037892 | 0.037892 | 0.037892 | 0.0 | 3.82 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.06 Other | | 0.0899 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 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 : 1511119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511119 -2307.9109 -2307.9109 -1033.7111 379.51378 -100.41577 -3380.2313 -2307.9109 0 1511200 -2307.9147 -2307.9147 26.974742 164.64299 -106.96752 23.248753 -2307.9147 0 1511300 -2307.9149 -2307.9149 0.55024164 2.2270182 0.27248837 -0.84878165 -2307.9149 0 1511400 -2307.9149 -2307.9149 -0.41024022 -0.021217272 1.0012748 -2.2107782 -2307.9149 0 1511500 -2307.9149 -2307.9149 0.00012214471 0.010017505 -0.093222689 0.083571619 -2307.9149 0 1511600 -2307.9149 -2307.9149 0.056597629 0.14159021 0.081937858 -0.053735179 -2307.9149 0 1511700 -2307.9149 -2307.9149 -0.00064933658 -0.00078977317 -0.00043861142 -0.00071962516 -2307.9149 0 1511800 -2307.9149 -2307.9149 9.5505696e-06 1.0141041e-05 9.1704709e-06 9.3401965e-06 -2307.9149 0 1511820 -2307.9149 -2307.9149 4.7807957e-06 -1.9932885e-06 9.4994108e-06 6.8362649e-06 -2307.9149 0 Loop time of 1.00585 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 = -2307.91087118 -2307.91485329 -2307.91485329 Force two-norm initial, final = 3.82118 1.31052e-08 Force max component initial, final = 3.66466 1.02979e-08 Final line search alpha, max atom move = 1 1.02979e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76849 | 0.76849 | 0.76849 | 0.0 | 76.40 Neigh | 0.11108 | 0.11108 | 0.11108 | 0.0 | 11.04 Comm | 0.038818 | 0.038818 | 0.038818 | 0.0 | 3.86 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.06 Other | | 0.08673 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 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 : 1511820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511820 -2308.2891 -2308.2891 -1854.4696 657.39479 -222.35867 -5998.4449 -2308.2891 0 1511900 -2308.3016 -2308.3016 -92.620437 -55.579509 -193.77591 -28.505892 -2308.3016 0 1512000 -2308.3018 -2308.3018 -1.1121247 -3.0877508 1.4206686 -1.6692919 -2308.3018 0 1512100 -2308.3019 -2308.3019 -0.064067062 0.36602531 -0.27032224 -0.28790425 -2308.3019 0 1512200 -2308.3019 -2308.3019 -0.11389441 -0.1344495 -0.078897074 -0.12833666 -2308.3019 0 1512300 -2308.3019 -2308.3019 -0.00040027029 -0.0032534988 -0.0047651405 0.0068178284 -2308.3019 0 1512397 -2308.3019 -2308.3019 -1.083299e-05 -9.2785275e-06 -1.8094554e-05 -5.1258881e-06 -2308.3019 0 Loop time of 0.85846 on 1 procs for 577 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.28913326 -2308.30185219 -2308.30185219 Force two-norm initial, final = 6.779 8.88902e-08 Force max component initial, final = 6.50262 1.96126e-08 Final line search alpha, max atom move = 1 1.96126e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63051 | 0.63051 | 0.63051 | 0.0 | 73.45 Neigh | 0.12184 | 0.12184 | 0.12184 | 0.0 | 14.19 Comm | 0.033982 | 0.033982 | 0.033982 | 0.0 | 3.96 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.06 Other | | 0.07153 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512397 -2308.8377 -2308.8377 -2714.8973 751.46122 -350.92235 -8545.2307 -2308.8377 0 1512400 -2308.8413 -2308.8413 551.75112 -5020.5488 -1747.2524 8423.0546 -2308.8413 0 1512500 -2308.8638 -2308.8638 -36.72344 -44.890044 -12.481387 -52.798888 -2308.8638 0 1512600 -2308.864 -2308.864 -9.441003 -5.1105517 -20.194412 -3.0180452 -2308.864 0 1512700 -2308.864 -2308.864 7.8679817 8.6905011 0.68093295 14.232511 -2308.864 0 1512800 -2308.864 -2308.864 2.3700284 -2.1354536 4.6118579 4.6336808 -2308.864 0 1512900 -2308.864 -2308.864 -0.15208769 0.29244337 -0.16868062 -0.58002583 -2308.864 0 1513000 -2308.864 -2308.864 0.29120459 0.098657218 0.23386148 0.54109506 -2308.864 0 1513069 -2308.864 -2308.864 -0.036977409 -0.031021241 -0.078556367 -0.0013546175 -2308.864 0 Loop time of 1.03495 on 1 procs for 672 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.8376748 -2308.86402628 -2308.86402628 Force two-norm initial, final = 9.64083 9.74631e-05 Force max component initial, final = 9.262 8.51279e-05 Final line search alpha, max atom move = 1 8.51279e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73486 | 0.73486 | 0.73486 | 0.0 | 71.00 Neigh | 0.1741 | 0.1741 | 0.1741 | 0.0 | 16.82 Comm | 0.042047 | 0.042047 | 0.042047 | 0.0 | 4.06 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.05 Other | | 0.08326 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 194 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513069 -2309.5618 -2309.5618 -3494.3913 964.33559 -443.29829 -11004.211 -2309.5618 0 1513100 -2309.6019 -2309.6019 -1552.406 -3914.2308 -1070.9881 328.00084 -2309.6019 0 1513200 -2309.6064 -2309.6064 29.119657 145.46837 -117.89105 59.781652 -2309.6064 0 1513300 -2309.6065 -2309.6065 -11.062651 14.168569 -29.755836 -17.600687 -2309.6065 0 1513400 -2309.6065 -2309.6065 -17.462444 -31.198445 -11.871498 -9.3173899 -2309.6065 0 1513500 -2309.6065 -2309.6065 -0.31179192 -0.27414001 0.13683465 -0.79807041 -2309.6065 0 1513600 -2309.6065 -2309.6065 -0.60579984 -0.72111728 -0.63874449 -0.45753776 -2309.6065 0 1513700 -2309.6065 -2309.6065 -0.0034954859 -0.0025171425 -0.0034045029 -0.0045648124 -2309.6065 0 1513786 -2309.6065 -2309.6065 -2.6776842e-06 -2.3316885e-06 -5.9182102e-06 2.1684617e-07 -2309.6065 0 Loop time of 1.10925 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.56183059 -2309.60647291 -2309.60647291 Force two-norm initial, final = 12.4165 1.10697e-07 Force max component initial, final = 11.9245 2.58597e-08 Final line search alpha, max atom move = 1 2.58597e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78372 | 0.78372 | 0.78372 | 0.0 | 70.65 Neigh | 0.19078 | 0.19078 | 0.19078 | 0.0 | 17.20 Comm | 0.045019 | 0.045019 | 0.045019 | 0.0 | 4.06 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.05 Other | | 0.08898 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 212 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513786 -2310.466 -2310.466 -4289.1456 1068.5433 -573.45884 -13362.521 -2310.466 0 1513800 -2310.5198 -2310.5198 -113.8686 -2125.3895 1896.6112 -112.82749 -2310.5198 0 1513900 -2310.5329 -2310.5329 -77.418492 -109.65045 -396.80094 274.19591 -2310.5329 0 1514000 -2310.5332 -2310.5332 -4.926438 -3.0555622 -0.96909171 -10.75466 -2310.5332 0 1514100 -2310.5333 -2310.5333 -7.4661936 -10.843312 -6.4925492 -5.0627199 -2310.5333 0 1514200 -2310.5333 -2310.5333 -0.12737586 0.34869454 0.18013504 -0.91095716 -2310.5333 0 1514300 -2310.5333 -2310.5333 -0.055651001 -0.082598808 -0.060047476 -0.024306719 -2310.5333 0 1514353 -2310.5333 -2310.5333 -0.010664011 -0.025541299 -0.036549065 0.030098331 -2310.5333 0 Loop time of 0.892161 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 = -2310.46596128 -2310.53325813 -2310.53325813 Force two-norm initial, final = 15.0735 7.2933e-05 Force max component initial, final = 14.4757 3.95811e-05 Final line search alpha, max atom move = 1 3.95811e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62014 | 0.62014 | 0.62014 | 0.0 | 69.51 Neigh | 0.1641 | 0.1641 | 0.1641 | 0.0 | 18.39 Comm | 0.036516 | 0.036516 | 0.036516 | 0.0 | 4.09 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.05 Other | | 0.07081 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 183 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514353 -2311.552 -2311.552 -5134.3831 1018.2523 -755.88772 -15665.514 -2311.552 0 1514400 -2311.6402 -2311.6402 1707.2346 2288.6973 2392.883 440.12355 -2311.6402 0 1514500 -2311.6455 -2311.6455 -34.094782 -152.45681 -56.83591 107.00837 -2311.6455 0 1514600 -2311.6457 -2311.6457 -15.144675 -65.478691 -16.473662 36.518329 -2311.6457 0 1514700 -2311.6457 -2311.6457 -0.41626797 -0.45980296 -0.52229876 -0.26670218 -2311.6457 0 1514800 -2311.6457 -2311.6457 -2.2461583 -3.7691385 0.098008801 -3.0673452 -2311.6457 0 1514900 -2311.6457 -2311.6457 -0.087963702 -0.16775327 -0.21571056 0.11957272 -2311.6457 0 1515000 -2311.6457 -2311.6457 -0.35418228 -0.35753895 -0.5918183 -0.1131896 -2311.6457 0 1515045 -2311.6457 -2311.6457 0.071164352 0.3184803 0.029831488 -0.13481873 -2311.6457 0 Loop time of 1.08818 on 1 procs for 692 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.5519602 -2311.64569511 -2311.64569511 Force two-norm initial, final = 17.6545 0.000496444 Force max component initial, final = 16.9644 0.00034472 Final line search alpha, max atom move = 1 0.00034472 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75769 | 0.75769 | 0.75769 | 0.0 | 69.63 Neigh | 0.19785 | 0.19785 | 0.19785 | 0.0 | 18.18 Comm | 0.044952 | 0.044952 | 0.044952 | 0.0 | 4.13 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.05 Other | | 0.08695 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 220 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515045 -2312.8134 -2312.8134 -5715.0201 1091.6828 -697.22396 -17539.519 -2312.8134 0 1515100 -2312.9265 -2312.9265 -788.99036 -650.42309 291.75134 -2008.2993 -2312.9265 0 1515200 -2312.9333 -2312.9333 -438.69853 198.12115 -332.78137 -1181.4354 -2312.9333 0 1515300 -2312.9338 -2312.9338 51.116312 -20.314938 133.99898 39.664891 -2312.9338 0 1515400 -2312.9339 -2312.9339 -12.939439 5.4487295 -40.450155 -3.8168916 -2312.9339 0 1515500 -2312.9339 -2312.9339 -3.1080536 -12.54546 12.026258 -8.8049594 -2312.9339 0 1515600 -2312.9339 -2312.9339 1.299013 9.9011919 -4.7689343 -1.2352188 -2312.9339 0 1515700 -2312.9339 -2312.9339 -0.26377772 -0.23170816 -0.34444522 -0.21517978 -2312.9339 0 1515800 -2312.9339 -2312.9339 0.46889026 0.729369 0.33829925 0.33900253 -2312.9339 0 1515900 -2312.9339 -2312.9339 0.0022926398 0.0015378266 0.0024758393 0.0028642536 -2312.9339 0 1516000 -2312.9339 -2312.9339 0.00022191757 0.00021688442 -3.7908359e-05 0.00048677666 -2312.9339 0 1516100 -2312.9339 -2312.9339 -1.912346e-05 -2.4342898e-05 -1.6624102e-05 -1.6403381e-05 -2312.9339 0 1516200 -2312.9339 -2312.9339 -1.2569136e-09 -1.1092522e-07 -4.7137831e-08 1.5429231e-07 -2312.9339 0 1516230 -2312.9339 -2312.9339 3.7225132e-08 1.2443868e-07 -2.0811593e-07 1.9535265e-07 -2312.9339 0 Loop time of 1.83533 on 1 procs for 1185 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.81342855 -2312.93388845 -2312.93388845 Force two-norm initial, final = 19.7644 3.5069e-10 Force max component initial, final = 18.9857 2.25181e-10 Final line search alpha, max atom move = 1 2.25181e-10 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3003 | 1.3003 | 1.3003 | 0.0 | 70.85 Neigh | 0.30994 | 0.30994 | 0.30994 | 0.0 | 16.89 Comm | 0.074933 | 0.074933 | 0.074933 | 0.0 | 4.08 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.06 Other | | 0.1489 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 344 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516230 -2314.2253 -2314.2253 -6168.5004 918.85488 -648.41761 -18775.938 -2314.2253 0 1516300 -2314.3624 -2314.3624 -729.39019 882.70132 -1034.6568 -2036.2151 -2314.3624 0 1516400 -2314.3675 -2314.3675 -151.91513 -164.23649 -52.718152 -238.79073 -2314.3675 0 1516500 -2314.3676 -2314.3676 -9.7978513 -47.160894 22.259047 -4.4917063 -2314.3676 0 1516600 -2314.3677 -2314.3677 -4.7116798 -10.66797 -0.86389369 -2.6031757 -2314.3677 0 1516700 -2314.3677 -2314.3677 0.68446746 -1.4820436 0.51903211 3.0164139 -2314.3677 0 1516800 -2314.3677 -2314.3677 0.0024290398 -0.037243674 0.018083415 0.026447378 -2314.3677 0 1516900 -2314.3677 -2314.3677 0.0027417002 -0.042669556 0.068631242 -0.017736585 -2314.3677 0 1517000 -2314.3677 -2314.3677 0.0043690979 0.00086681749 0.005138314 0.0071021623 -2314.3677 0 1517100 -2314.3677 -2314.3677 6.9694259e-06 9.113851e-06 6.6756765e-06 5.1187503e-06 -2314.3677 0 1517172 -2314.3677 -2314.3677 6.0809938e-09 1.6531785e-07 9.1434039e-08 -2.3850891e-07 -2314.3677 0 Loop time of 1.44709 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.22532521 -2314.36766826 -2314.36766826 Force two-norm initial, final = 21.1604 3.32489e-10 Force max component initial, final = 20.3144 2.58063e-10 Final line search alpha, max atom move = 1 2.58063e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0202 | 1.0202 | 1.0202 | 0.0 | 70.50 Neigh | 0.24761 | 0.24761 | 0.24761 | 0.0 | 17.11 Comm | 0.060215 | 0.060215 | 0.060215 | 0.0 | 4.16 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.06 Other | | 0.118 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 278 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517172 -2315.7262 -2315.7262 -6448.6471 550.96051 -571.25288 -19325.649 -2315.7262 0 1517200 -2315.8659 -2315.8659 -1133.2462 1025.3272 -3688.366 -736.69987 -2315.8659 0 1517300 -2315.8792 -2315.8792 76.51501 531.80098 -294.05933 -8.1966157 -2315.8792 0 1517400 -2315.8795 -2315.8795 15.517484 14.623755 15.305036 16.62366 -2315.8795 0 1517500 -2315.8795 -2315.8795 -3.9131255 -4.8606905 -1.2605557 -5.6181303 -2315.8795 0 1517600 -2315.8795 -2315.8795 -1.1035711 -0.67990393 -1.2521005 -1.3787088 -2315.8795 0 1517700 -2315.8795 -2315.8795 0.0091400589 -0.19608414 1.5541203 -1.330616 -2315.8795 0 1517800 -2315.8795 -2315.8795 -0.21661833 -0.20446244 -0.21284807 -0.23254446 -2315.8795 0 1517900 -2315.8795 -2315.8795 -0.0037493141 -0.004021696 -0.0011026727 -0.0061235735 -2315.8795 0 1518000 -2315.8795 -2315.8795 -8.3942303e-05 -0.00025575121 -0.00090111519 0.00090503949 -2315.8795 0 1518100 -2315.8795 -2315.8795 -3.5388145e-06 7.3049305e-05 -4.9779868e-05 -3.388588e-05 -2315.8795 0 1518200 -2315.8795 -2315.8795 1.6320817e-06 -4.7166696e-06 4.7561943e-06 4.8567205e-06 -2315.8795 0 1518300 -2315.8795 -2315.8795 1.1196928e-07 2.3453531e-07 -3.9226052e-07 4.9363305e-07 -2315.8795 0 1518339 -2315.8795 -2315.8795 -2.7743878e-08 -4.0497484e-08 -2.7565419e-07 2.3292004e-07 -2315.8795 0 Loop time of 1.72137 on 1 procs for 1167 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.72622777 -2315.8795137 -2315.8795137 Force two-norm initial, final = 21.7692 4.22418e-10 Force max component initial, final = 20.8988 2.9796e-10 Final line search alpha, max atom move = 1 2.9796e-10 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2681 | 1.2681 | 1.2681 | 0.0 | 73.67 Neigh | 0.23912 | 0.23912 | 0.23912 | 0.0 | 13.89 Comm | 0.068224 | 0.068224 | 0.068224 | 0.0 | 3.96 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.06 Other | | 0.1447 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 264 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518339 -2317.211 -2317.211 -6300.1603 19.495075 -381.15157 -18538.824 -2317.211 0 1518400 -2317.3485 -2317.3485 625.83018 86.373379 946.36961 844.74754 -2317.3485 0 1518500 -2317.3531 -2317.3531 -212.93092 -380.69763 -274.85398 16.758848 -2317.3531 0 1518600 -2317.3532 -2317.3532 8.78262 0.25916613 16.928368 9.1603259 -2317.3532 0 1518700 -2317.3532 -2317.3532 0.05626731 0.5300944 -1.8396979 1.4784054 -2317.3532 0 1518800 -2317.3532 -2317.3532 0.016809648 -0.27587069 0.3374366 -0.011136967 -2317.3532 0 1518900 -2317.3532 -2317.3532 0.76988845 0.59909143 0.96831753 0.74225641 -2317.3532 0 1519000 -2317.3532 -2317.3532 -0.067775102 0.20187083 -0.13011003 -0.2750861 -2317.3532 0 1519100 -2317.3532 -2317.3532 -0.039009832 0.010520558 -0.12327752 -0.0042725324 -2317.3532 0 1519120 -2317.3532 -2317.3532 0.067687888 0.066325639 -0.027769791 0.16450782 -2317.3532 0 Loop time of 1.2102 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 = -2317.21100255 -2317.35319603 -2317.35319603 Force two-norm initial, final = 20.8778 0.000196099 Force max component initial, final = 20.0378 0.000177823 Final line search alpha, max atom move = 1 0.000177823 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85109 | 0.85109 | 0.85109 | 0.0 | 70.33 Neigh | 0.21167 | 0.21167 | 0.21167 | 0.0 | 17.49 Comm | 0.049562 | 0.049562 | 0.049562 | 0.0 | 4.10 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.05 Other | | 0.09708 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 237 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519120 -2318.5104 -2318.5104 -5343.3577 -519.27151 196.03352 -15706.835 -2318.5104 0 1519200 -2318.6113 -2318.6113 207.74396 224.10855 -847.30843 1246.4318 -2318.6113 0 1519300 -2318.6123 -2318.6123 -62.063858 -32.855789 34.421447 -187.75723 -2318.6123 0 1519400 -2318.6124 -2318.6124 -3.9225357 -52.200547 2.562442 37.870498 -2318.6124 0 1519500 -2318.6124 -2318.6124 3.5606164 -5.1099665 6.5164352 9.2753804 -2318.6124 0 1519600 -2318.6124 -2318.6124 -1.4215754 -2.3202861 -1.1709346 -0.77350566 -2318.6124 0 1519700 -2318.6124 -2318.6124 0.060614646 0.067091618 0.12311547 -0.0083631502 -2318.6124 0 1519800 -2318.6124 -2318.6124 -0.077010831 -0.016635073 -0.075997279 -0.13840014 -2318.6124 0 1519900 -2318.6124 -2318.6124 -0.0058721214 -0.03028439 -0.00021911543 0.012887141 -2318.6124 0 1520000 -2318.6124 -2318.6124 -0.0002857098 -0.0037246263 0.0010475597 0.0018199372 -2318.6124 0 1520100 -2318.6124 -2318.6124 -2.8189501e-05 -4.3326277e-05 -1.7953551e-05 -2.3288674e-05 -2318.6124 0 1520200 -2318.6124 -2318.6124 3.3328629e-06 6.0361374e-06 3.6827267e-06 2.7972442e-07 -2318.6124 0 1520286 -2318.6124 -2318.6124 -8.0470393e-09 -3.0676238e-08 -4.0763689e-08 4.7298809e-08 -2318.6124 0 Loop time of 1.73251 on 1 procs for 1166 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.510415 -2318.61244721 -2318.61244721 Force two-norm initial, final = 17.7058 9.37373e-11 Force max component initial, final = 16.9688 5.11034e-11 Final line search alpha, max atom move = 1 5.11034e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2679 | 1.2679 | 1.2679 | 0.0 | 73.18 Neigh | 0.24925 | 0.24925 | 0.24925 | 0.0 | 14.39 Comm | 0.069266 | 0.069266 | 0.069266 | 0.0 | 4.00 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.06 Other | | 0.1449 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 278 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520286 -2319.4047 -2319.4047 -3631.9785 -1239.528 753.57374 -10409.981 -2319.4047 0 1520300 -2319.4416 -2319.4416 649.65263 772.59348 2289.3554 -1112.991 -2319.4416 0 1520400 -2319.4489 -2319.4489 29.127326 -58.083267 49.600555 95.864691 -2319.4489 0 1520500 -2319.4493 -2319.4493 11.59678 -9.6298365 30.803795 13.616381 -2319.4493 0 1520600 -2319.4493 -2319.4493 -3.6447538 -8.0246153 -1.2556159 -1.6540302 -2319.4493 0 1520700 -2319.4493 -2319.4493 0.51147449 -1.6758457 2.3989294 0.81133977 -2319.4493 0 1520800 -2319.4493 -2319.4493 0.38007638 -0.60213167 0.84481314 0.89754766 -2319.4493 0 1520857 -2319.4493 -2319.4493 0.02145439 0.041214204 -0.0079376164 0.031086582 -2319.4493 0 Loop time of 0.926791 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.4046783 -2319.44932603 -2319.44932603 Force two-norm initial, final = 11.8474 0.000114104 Force max component initial, final = 11.2421 4.4496e-05 Final line search alpha, max atom move = 1 4.4496e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62099 | 0.62099 | 0.62099 | 0.0 | 67.00 Neigh | 0.19485 | 0.19485 | 0.19485 | 0.0 | 21.02 Comm | 0.038927 | 0.038927 | 0.038927 | 0.0 | 4.20 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.05 Other | | 0.07139 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 218 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520857 -2319.7029 -2319.7029 -1221.7216 -1954.8106 1540.7217 -3251.0758 -2319.7029 0 1520900 -2319.7069 -2319.7069 73.443042 -138.85306 -159.30482 518.48701 -2319.7069 0 1521000 -2319.7072 -2319.7072 -16.396967 -29.011721 -6.0042692 -14.174911 -2319.7072 0 1521100 -2319.7072 -2319.7072 7.593945 30.498119 -9.6858977 1.969614 -2319.7072 0 1521200 -2319.7072 -2319.7072 -0.55852861 -0.84145186 -0.41089019 -0.42324377 -2319.7072 0 1521263 -2319.7072 -2319.7072 -0.00091176115 0.0017022788 -0.00081597846 -0.0036215838 -2319.7072 0 Loop time of 0.644869 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.70293936 -2319.70719832 -2319.70719832 Force two-norm initial, final = 4.54609 2.78709e-05 Force max component initial, final = 3.51008 7.04666e-06 Final line search alpha, max atom move = 1 7.04666e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44136 | 0.44136 | 0.44136 | 0.0 | 68.44 Neigh | 0.12571 | 0.12571 | 0.12571 | 0.0 | 19.49 Comm | 0.026843 | 0.026843 | 0.026843 | 0.0 | 4.16 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.05 Other | | 0.05052 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 140 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521263 -2319.3652 -2319.3652 1413.0062 -2586.536 2329.459 4496.0958 -2319.3652 0 1521300 -2319.3729 -2319.3729 -123.61888 -163.21594 99.201309 -306.84203 -2319.3729 0 1521400 -2319.3733 -2319.3733 86.838989 2.9008196 59.994778 197.62137 -2319.3733 0 1521500 -2319.3734 -2319.3734 -3.9412525 -4.9328366 -7.9904013 1.0994805 -2319.3734 0 1521600 -2319.3734 -2319.3734 0.37356006 -0.3962415 1.1936014 0.3233203 -2319.3734 0 1521700 -2319.3734 -2319.3734 -0.032904949 0.10141202 -0.24536193 0.04523506 -2319.3734 0 1521800 -2319.3734 -2319.3734 0.0032826558 0.0012987113 0.014997145 -0.0064478888 -2319.3734 0 1521890 -2319.3734 -2319.3734 0.0033751583 0.023288124 -0.0020873761 -0.011075273 -2319.3734 0 Loop time of 0.974932 on 1 procs for 627 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.36524691 -2319.37338753 -2319.37338753 Force two-norm initial, final = 6.31822 3.31916e-05 Force max component initial, final = 4.85391 2.51473e-05 Final line search alpha, max atom move = 1 2.51473e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67998 | 0.67998 | 0.67998 | 0.0 | 69.75 Neigh | 0.17504 | 0.17504 | 0.17504 | 0.0 | 17.95 Comm | 0.040648 | 0.040648 | 0.040648 | 0.0 | 4.17 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.06 Other | | 0.07858 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 194 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521890 -2318.5388 -2318.5388 3768.4866 -2650.1079 2872.3217 11083.246 -2318.5388 0 1521900 -2318.5744 -2318.5744 -951.04586 -1634.3315 -807.13156 -411.6745 -2318.5744 0 1522000 -2318.583 -2318.583 1.6524931 -20.950187 2.659859 23.247807 -2318.583 0 1522100 -2318.5832 -2318.5832 -1.1124377 -8.9159384 -1.6958419 7.2744674 -2318.5832 0 1522200 -2318.5832 -2318.5832 26.949068 41.905611 5.6029322 33.33866 -2318.5832 0 1522300 -2318.5832 -2318.5832 2.6909471 -0.55858956 0.25184613 8.3795847 -2318.5832 0 1522400 -2318.5832 -2318.5832 0.029813827 -0.51073633 0.57635419 0.023823617 -2318.5832 0 1522500 -2318.5832 -2318.5832 0.11958613 0.29668323 0.17224574 -0.11017057 -2318.5832 0 1522600 -2318.5832 -2318.5832 0.03832357 -0.13567971 0.20770741 0.042943004 -2318.5832 0 1522700 -2318.5832 -2318.5832 -0.0017244116 0.003256274 0.0012545745 -0.0096840833 -2318.5832 0 1522800 -2318.5832 -2318.5832 -1.1021817e-06 -5.2683542e-06 -7.268857e-06 9.2306661e-06 -2318.5832 0 1522818 -2318.5832 -2318.5832 -2.0158206e-07 -7.4122104e-07 1.4582854e-06 -1.3218105e-06 -2318.5832 0 Loop time of 1.37236 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 = -2318.53881027 -2318.58319291 -2318.58319291 Force two-norm initial, final = 13.1937 2.5421e-09 Force max component initial, final = 11.9663 1.57467e-09 Final line search alpha, max atom move = 1 1.57467e-09 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0096 | 1.0096 | 1.0096 | 0.0 | 73.57 Neigh | 0.18993 | 0.18993 | 0.18993 | 0.0 | 13.84 Comm | 0.055193 | 0.055193 | 0.055193 | 0.0 | 4.02 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.06 Other | | 0.1166 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 212 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522818 -2317.4605 -2317.4605 5144.5197 -2792.7852 3039.7911 15186.553 -2317.4605 0 1522900 -2317.5376 -2317.5376 -2.1816066 26.07252 51.074943 -83.692283 -2317.5376 0 1523000 -2317.5391 -2317.5391 -2.2626445 -6.0476555 0.46780602 -1.2080842 -2317.5391 0 1523100 -2317.5392 -2317.5392 -8.9593268 -28.58862 -4.1215493 5.8321889 -2317.5392 0 1523200 -2317.5392 -2317.5392 -3.1293582 2.8666801 -0.67690446 -11.57785 -2317.5392 0 1523300 -2317.5392 -2317.5392 -0.48282306 -1.4169587 0.44665543 -0.47816591 -2317.5392 0 1523400 -2317.5392 -2317.5392 1.7903425 0.60260175 2.5119706 2.2564553 -2317.5392 0 1523500 -2317.5392 -2317.5392 -0.030797175 -0.22914858 -0.33850239 0.47525945 -2317.5392 0 1523600 -2317.5392 -2317.5392 -0.0062721107 0.0050705468 -0.01810971 -0.0057771694 -2317.5392 0 1523700 -2317.5392 -2317.5392 0.00026652177 -0.0012038407 0.00083041753 0.0011729885 -2317.5392 0 1523732 -2317.5392 -2317.5392 0.0030298123 0.0019424828 0.0040874742 0.0030594798 -2317.5392 0 Loop time of 1.361 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.46050785 -2317.53916326 -2317.53916326 Force two-norm initial, final = 17.6812 5.929e-06 Force max component initial, final = 16.4004 4.41515e-06 Final line search alpha, max atom move = 1 4.41515e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0026 | 1.0026 | 1.0026 | 0.0 | 73.66 Neigh | 0.18873 | 0.18873 | 0.18873 | 0.0 | 13.87 Comm | 0.054334 | 0.054334 | 0.054334 | 0.0 | 3.99 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.06 Other | | 0.1144 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 210 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523732 -2318.3613 -2318.3613 -3853.2348 -757.24947 224.41156 -11026.866 -2318.3613 0 1523800 -2318.4092 -2318.4092 -64.373691 -179.50386 63.792484 -77.409697 -2318.4092 0 1523900 -2318.41 -2318.41 11.802041 3.5019051 4.2882255 27.615994 -2318.41 0 1524000 -2318.41 -2318.41 75.526485 98.209502 68.233962 60.135991 -2318.41 0 1524100 -2318.41 -2318.41 0.39349722 -0.33955174 -2.5463119 4.0663553 -2318.41 0 1524200 -2318.41 -2318.41 -0.30284651 -0.16652655 -0.16581811 -0.57619488 -2318.41 0 1524300 -2318.41 -2318.41 0.01615425 -0.0082656054 0.0091800263 0.047548329 -2318.41 0 1524400 -2318.41 -2318.41 0.0096688045 0.0074227671 0.0081124322 0.013471214 -2318.41 0 1524500 -2318.41 -2318.41 -0.00014362797 -0.00010777018 -0.00017652209 -0.00014659165 -2318.41 0 1524519 -2318.41 -2318.41 1.7695954e-07 -1.9772212e-07 2.2578708e-07 5.0281366e-07 -2318.41 0 Loop time of 1.17079 on 1 procs for 787 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.36132771 -2318.41004295 -2318.41004295 Force two-norm initial, final = 12.4574 5.55778e-09 Force max component initial, final = 11.912 1.27765e-09 Final line search alpha, max atom move = 1 1.27765e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86338 | 0.86338 | 0.86338 | 0.0 | 73.74 Neigh | 0.16117 | 0.16117 | 0.16117 | 0.0 | 13.77 Comm | 0.046769 | 0.046769 | 0.046769 | 0.0 | 3.99 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.06 Other | | 0.09866 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 178 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 : 1524519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524519 -2317.2726 -2317.2726 5210.623 -2972.6908 3375.8454 15228.714 -2317.2726 0 1524600 -2317.3514 -2317.3514 -176.90972 -157.56195 -71.708208 -301.459 -2317.3514 0 1524700 -2317.3524 -2317.3524 10.716394 28.366401 12.765311 -8.9825318 -2317.3524 0 1524800 -2317.3524 -2317.3524 -2.9962856 -14.109711 2.686157 2.4346969 -2317.3524 0 1524900 -2317.3524 -2317.3524 4.435256 5.3197897 2.8872068 5.0987715 -2317.3524 0 1525000 -2317.3524 -2317.3524 -0.015931156 -0.038606117 -0.029584312 0.02039696 -2317.3524 0 1525100 -2317.3524 -2317.3524 0.0088340788 0.018587256 0.018523059 -0.010608078 -2317.3524 0 1525200 -2317.3524 -2317.3524 -0.0083102309 -0.01118303 -0.010425399 -0.0033222637 -2317.3524 0 1525300 -2317.3524 -2317.3524 0.00040041792 0.0040694409 -0.0040241212 0.0011559341 -2317.3524 0 1525400 -2317.3524 -2317.3524 -2.4761514e-06 -2.5160261e-06 -2.3141074e-06 -2.5983207e-06 -2317.3524 0 1525500 -2317.3524 -2317.3524 5.3468889e-07 7.8145664e-07 5.9460607e-08 7.6314941e-07 -2317.3524 0 1525541 -2317.3524 -2317.3524 3.7039687e-08 4.1139835e-08 6.6543488e-09 6.3324877e-08 -2317.3524 0 Loop time of 1.49099 on 1 procs for 1022 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.27260801 -2317.35242235 -2317.35242235 Force two-norm initial, final = 17.8435 1.08068e-10 Force max component initial, final = 16.4467 6.83854e-11 Final line search alpha, max atom move = 1 6.83854e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 75.07 Neigh | 0.18619 | 0.18619 | 0.18619 | 0.0 | 12.49 Comm | 0.058015 | 0.058015 | 0.058015 | 0.0 | 3.89 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.06 Other | | 0.1265 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 206 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525541 -2316.2281 -2316.2281 5314.9874 -2577.2738 3016.0809 15506.155 -2316.2281 0 1525600 -2316.3052 -2316.3052 447.8886 223.65472 179.04802 940.96306 -2316.3052 0 1525700 -2316.3076 -2316.3076 -76.913822 13.745164 -123.93219 -120.55444 -2316.3076 0 1525800 -2316.3076 -2316.3076 2.3398992 1.5988343 1.7446761 3.6761872 -2316.3076 0 1525900 -2316.3076 -2316.3076 -3.134685 -1.1238295 2.4129231 -10.693149 -2316.3076 0 1526000 -2316.3076 -2316.3076 0.1568589 1.2442252 0.86120608 -1.6348546 -2316.3076 0 1526040 -2316.3076 -2316.3076 -0.06476142 -0.58885704 -0.55015768 0.94473046 -2316.3076 0 Loop time of 0.881506 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.22810798 -2316.30761807 -2316.30761807 Force two-norm initial, final = 17.9723 0.00150696 Force max component initial, final = 16.7518 0.00102057 Final line search alpha, max atom move = 1 0.00102057 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54774 | 0.54774 | 0.54774 | 0.0 | 62.14 Neigh | 0.23202 | 0.23202 | 0.23202 | 0.0 | 26.32 Comm | 0.038565 | 0.038565 | 0.038565 | 0.0 | 4.37 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.05 Other | | 0.06264 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 Neighbor list builds = 257 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526040 -2315.3001 -2315.3001 4723.2527 -2279.0495 2562.7342 13886.073 -2315.3001 0 1526100 -2315.3618 -2315.3618 -443.64961 -694.44316 -275.0926 -361.41305 -2315.3618 0 1526200 -2315.3649 -2315.3649 -18.002144 -28.130613 -43.540703 17.664885 -2315.3649 0 1526300 -2315.3649 -2315.3649 54.806166 55.762956 35.988594 72.666949 -2315.3649 0 1526400 -2315.3649 -2315.3649 1.9299718 2.2621766 1.6878277 1.839911 -2315.3649 0 1526500 -2315.3649 -2315.3649 -7.4454942 3.0559381 -13.888884 -11.503536 -2315.3649 0 1526600 -2315.3649 -2315.3649 0.37862855 1.0217857 -0.76411196 0.87821186 -2315.3649 0 1526700 -2315.3649 -2315.3649 -0.75038327 -1.1233401 -0.44695823 -0.68085144 -2315.3649 0 1526800 -2315.3649 -2315.3649 -0.01887364 -0.041394377 0.027935334 -0.043161876 -2315.3649 0 1526900 -2315.3649 -2315.3649 -5.4322909e-05 -0.0001051334 -2.004934e-05 -3.778599e-05 -2315.3649 0 1527000 -2315.3649 -2315.3649 -0.00012819042 -0.00013317242 -0.00014059914 -0.00011079969 -2315.3649 0 1527018 -2315.3649 -2315.3649 -1.2157062e-05 -2.209779e-05 -5.6279736e-06 -8.7454209e-06 -2315.3649 0 Loop time of 1.51109 on 1 procs for 978 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.30009229 -2315.36489694 -2315.36489694 Force two-norm initial, final = 16.0748 2.70612e-08 Force max component initial, final = 15.0066 2.38904e-08 Final line search alpha, max atom move = 1 2.38904e-08 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0723 | 1.0723 | 1.0723 | 0.0 | 70.96 Neigh | 0.25491 | 0.25491 | 0.25491 | 0.0 | 16.87 Comm | 0.060896 | 0.060896 | 0.060896 | 0.0 | 4.03 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.06 Other | | 0.1219 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59707 ave 59707 max 59707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59707 Ave neighs/atom = 514.716 Neighbor list builds = 283 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527018 -2314.5273 -2314.5273 4019.1057 -1741.8184 2070.1219 11729.014 -2314.5273 0 1527100 -2314.5727 -2314.5727 -136.91617 -92.318218 -140.08139 -178.34891 -2314.5727 0 1527200 -2314.5735 -2314.5735 -60.264814 -30.789718 58.363477 -208.3682 -2314.5735 0 1527300 -2314.5736 -2314.5736 9.5414285 7.5088908 13.2775 7.8378947 -2314.5736 0 1527400 -2314.5736 -2314.5736 -6.0857113 -5.1455176 -11.035144 -2.0764721 -2314.5736 0 1527500 -2314.5736 -2314.5736 -0.19824628 -0.17693114 -0.21135941 -0.20644831 -2314.5736 0 1527600 -2314.5736 -2314.5736 -0.062249021 -0.085047029 -0.071306481 -0.030393553 -2314.5736 0 1527700 -2314.5736 -2314.5736 -0.00062382663 -0.00065590473 -0.0007721583 -0.00044341686 -2314.5736 0 1527794 -2314.5736 -2314.5736 2.954878e-08 1.2722219e-06 6.1826696e-07 -1.8018425e-06 -2314.5736 0 Loop time of 1.2332 on 1 procs for 776 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.52734326 -2314.57355881 -2314.57355881 Force two-norm initial, final = 13.5255 2.56988e-09 Force max component initial, final = 12.6794 1.9478e-09 Final line search alpha, max atom move = 1 1.9478e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84954 | 0.84954 | 0.84954 | 0.0 | 68.89 Neigh | 0.23524 | 0.23524 | 0.23524 | 0.0 | 19.08 Comm | 0.050675 | 0.050675 | 0.050675 | 0.0 | 4.11 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.06 Other | | 0.09693 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 261 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527794 -2313.9305 -2313.9305 2969.4397 -1440.7112 1476.1401 8872.8902 -2313.9305 0 1527800 -2313.9492 -2313.9492 -366.95603 -696.38729 376.01073 -780.49154 -2313.9492 0 1527900 -2313.9582 -2313.9582 -34.291366 -90.085575 -328.01473 315.22621 -2313.9582 0 1528000 -2313.9584 -2313.9584 -3.6913789 -2.4384239 -2.8824167 -5.7532963 -2313.9584 0 1528100 -2313.9584 -2313.9584 0.46895117 -0.20229979 -1.3978994 3.0070526 -2313.9584 0 1528200 -2313.9584 -2313.9584 -0.94588112 0.31795526 -2.1539934 -1.0016052 -2313.9584 0 1528300 -2313.9584 -2313.9584 -0.27820549 -1.0345793 0.39076592 -0.19080305 -2313.9584 0 1528400 -2313.9584 -2313.9584 0.054433231 0.060437949 0.03761041 0.065251334 -2313.9584 0 1528500 -2313.9584 -2313.9584 -0.037264687 -0.077494246 -0.061437086 0.027137273 -2313.9584 0 1528600 -2313.9584 -2313.9584 -6.4115966e-06 -2.9324908e-08 -1.2657319e-05 -6.5481462e-06 -2313.9584 0 1528689 -2313.9584 -2313.9584 2.9519177e-07 2.6764157e-06 -1.4185696e-06 -3.7227076e-07 -2313.9584 0 Loop time of 1.29467 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.93047003 -2313.95842755 -2313.95842755 Force two-norm initial, final = 10.2514 3.48614e-09 Force max component initial, final = 9.59444 2.89479e-09 Final line search alpha, max atom move = 1 2.89479e-09 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98031 | 0.98031 | 0.98031 | 0.0 | 75.72 Neigh | 0.15256 | 0.15256 | 0.15256 | 0.0 | 11.78 Comm | 0.050202 | 0.050202 | 0.050202 | 0.0 | 3.88 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.06 Other | | 0.1106 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59659 ave 59659 max 59659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59659 Ave neighs/atom = 514.302 Neighbor list builds = 168 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 : 1528689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528689 -2313.5182 -2313.5182 2018.5706 -1065.0959 1026.6723 6094.1355 -2313.5182 0 1528700 -2313.529 -2313.529 -397.49045 -579.84785 -363.02325 -249.60024 -2313.529 0 1528800 -2313.5315 -2313.5315 0.60474969 0.29468418 6.990814 -5.4712491 -2313.5315 0 1528900 -2313.5316 -2313.5316 -1.1703469 3.0867596 -14.141254 7.5434539 -2313.5316 0 1529000 -2313.5316 -2313.5316 -0.81090988 -0.77368309 -1.0575274 -0.60151915 -2313.5316 0 1529051 -2313.5316 -2313.5316 -0.17227843 -0.46280927 -0.2123983 0.15837228 -2313.5316 0 Loop time of 0.612595 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.5182225 -2313.53156478 -2313.53156478 Force two-norm initial, final = 7.05898 0.000718785 Force max component initial, final = 6.59112 0.000500637 Final line search alpha, max atom move = 1 0.000500637 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39734 | 0.39734 | 0.39734 | 0.0 | 64.86 Neigh | 0.14238 | 0.14238 | 0.14238 | 0.0 | 23.24 Comm | 0.026706 | 0.026706 | 0.026706 | 0.0 | 4.36 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.05 Other | | 0.0458 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 Neighbor list builds = 157 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 : 1529051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529051 -2313.2936 -2313.2936 1176.7213 -498.30898 561.84177 3466.6311 -2313.2936 0 1529100 -2313.2976 -2313.2976 -87.915442 -148.06011 -35.139636 -80.546581 -2313.2976 0 1529200 -2313.2978 -2313.2978 -13.553282 10.199311 -33.26835 -17.590808 -2313.2978 0 1529300 -2313.2978 -2313.2978 1.0488594 9.5280286 -2.9845624 -3.396888 -2313.2978 0 1529400 -2313.2978 -2313.2978 0.20366229 0.42925044 0.20251943 -0.020782989 -2313.2978 0 1529500 -2313.2978 -2313.2978 0.016609794 -0.058163008 0.15321087 -0.04521848 -2313.2978 0 1529600 -2313.2978 -2313.2978 0.00018809861 0.0012720714 -0.0011326499 0.00042487429 -2313.2978 0 1529700 -2313.2978 -2313.2978 1.9933877e-05 -6.9418996e-05 0.00011048706 1.8733564e-05 -2313.2978 0 1529800 -2313.2978 -2313.2978 -7.2132212e-07 -7.1186445e-07 -1.0784243e-06 -3.7367762e-07 -2313.2978 0 1529813 -2313.2978 -2313.2978 2.2315968e-09 -4.8102256e-07 4.0848603e-07 7.9231316e-08 -2313.2978 0 Loop time of 1.11229 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.29360627 -2313.29776708 -2313.29776708 Force two-norm initial, final = 3.98383 1.36824e-09 Force max component initial, final = 3.74988 5.20375e-10 Final line search alpha, max atom move = 1 5.20375e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83458 | 0.83458 | 0.83458 | 0.0 | 75.03 Neigh | 0.13771 | 0.13771 | 0.13771 | 0.0 | 12.38 Comm | 0.043999 | 0.043999 | 0.043999 | 0.0 | 3.96 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.06 Other | | 0.0952 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529813 -2313.2566 -2313.2566 207.50107 -95.317236 99.982857 617.83758 -2313.2566 0 1529900 -2313.2568 -2313.2568 9.6378937 21.790107 10.877731 -3.7541572 -2313.2568 0 1530000 -2313.2568 -2313.2568 1.0681487 -0.82266082 -0.84243667 4.8695436 -2313.2568 0 1530100 -2313.2568 -2313.2568 0.35333642 0.18081918 0.7211405 0.15804957 -2313.2568 0 1530200 -2313.2568 -2313.2568 0.015981518 0.035931692 0.095885437 -0.083872576 -2313.2568 0 1530223 -2313.2568 -2313.2568 -0.0023841826 -0.0063394583 0.0012284672 -0.0020415567 -2313.2568 0 Loop time of 0.612794 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.25663873 -2313.2567759 -2313.2567759 Force two-norm initial, final = 0.711795 1.29701e-05 Force max component initial, final = 0.668376 6.85814e-06 Final line search alpha, max atom move = 1 6.85814e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45948 | 0.45948 | 0.45948 | 0.0 | 74.98 Neigh | 0.077255 | 0.077255 | 0.077255 | 0.0 | 12.61 Comm | 0.023865 | 0.023865 | 0.023865 | 0.0 | 3.89 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.06 Other | | 0.05175 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 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 : 1530223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530223 -2313.4071 -2313.4071 -757.39658 311.37625 -363.30564 -2220.2603 -2313.4071 0 1530300 -2313.4088 -2313.4088 -17.756918 43.939647 -177.24378 80.033379 -2313.4088 0 1530400 -2313.4088 -2313.4088 -19.788903 1.5159156 -30.919873 -29.962753 -2313.4088 0 1530500 -2313.4088 -2313.4088 -1.0617586 2.3674997 -2.1867323 -3.3660432 -2313.4088 0 1530600 -2313.4088 -2313.4088 0.17163508 1.4315019 4.351294 -5.2678906 -2313.4088 0 1530700 -2313.4088 -2313.4088 -0.1062266 -0.11077758 -0.20888093 0.00097870166 -2313.4088 0 1530800 -2313.4088 -2313.4088 0.13843023 0.15101955 0.15402537 0.11024575 -2313.4088 0 1530900 -2313.4088 -2313.4088 -0.00016539118 -4.9417688e-08 0.0013770284 -0.0018731525 -2313.4088 0 1530928 -2313.4088 -2313.4088 -2.6119383e-06 0.0001228745 8.4755416e-05 -0.00021546573 -2313.4088 0 Loop time of 1.05355 on 1 procs for 705 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.40712683 -2313.40881006 -2313.40881006 Force two-norm initial, final = 2.5449 4.31368e-07 Force max component initial, final = 2.40191 2.33095e-07 Final line search alpha, max atom move = 1 2.33095e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78858 | 0.78858 | 0.78858 | 0.0 | 74.85 Neigh | 0.13522 | 0.13522 | 0.13522 | 0.0 | 12.84 Comm | 0.040918 | 0.040918 | 0.040918 | 0.0 | 3.88 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.05 Other | | 0.08812 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 148 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530928 -2313.7453 -2313.7453 -1501.3199 871.92696 -757.31727 -4618.5695 -2313.7453 0 1531000 -2313.7533 -2313.7533 -131.54748 -159.67963 -68.560125 -166.40267 -2313.7533 0 1531100 -2313.7535 -2313.7535 -1.7099935 13.369844 -32.049076 13.549251 -2313.7535 0 1531200 -2313.7535 -2313.7535 0.41637561 1.5596924 2.8820941 -3.1926597 -2313.7535 0 1531300 -2313.7535 -2313.7535 -0.25149187 -0.13471051 1.7071249 -2.32689 -2313.7535 0 1531380 -2313.7535 -2313.7535 -0.22740756 -0.33719113 -0.56826913 0.22323758 -2313.7535 0 Loop time of 0.804369 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.74528917 -2313.75353159 -2313.75353159 Force two-norm initial, final = 5.35885 0.0010032 Force max component initial, final = 4.99616 0.000614666 Final line search alpha, max atom move = 1 0.000614666 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51519 | 0.51519 | 0.51519 | 0.0 | 64.05 Neigh | 0.19791 | 0.19791 | 0.19791 | 0.0 | 24.60 Comm | 0.033822 | 0.033822 | 0.033822 | 0.0 | 4.20 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.05 Other | | 0.05696 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 216 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531380 -2314.2688 -2314.2688 -2460.8389 1072.7452 -1166.6715 -7288.5904 -2314.2688 0 1531400 -2314.2862 -2314.2862 -18.227446 -807.4695 736.25425 16.532913 -2314.2862 0 1531500 -2314.2887 -2314.2887 263.36449 254.3032 120.82357 414.96672 -2314.2887 0 1531600 -2314.2887 -2314.2887 -8.0581936 -20.845353 -11.409318 8.0800897 -2314.2887 0 1531700 -2314.2887 -2314.2887 0.034848933 0.14018164 0.082594447 -0.11822929 -2314.2887 0 1531724 -2314.2887 -2314.2887 -0.09039061 0.041567501 -0.14791326 -0.16482607 -2314.2887 0 Loop time of 0.618457 on 1 procs for 344 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.26877528 -2314.28874024 -2314.28874024 Force two-norm initial, final = 8.38217 0.00036654 Force max component initial, final = 7.88357 0.000178283 Final line search alpha, max atom move = 1 0.000178283 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38603 | 0.38603 | 0.38603 | 0.0 | 62.42 Neigh | 0.16198 | 0.16198 | 0.16198 | 0.0 | 26.19 Comm | 0.026588 | 0.026588 | 0.026588 | 0.0 | 4.30 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.05 Other | | 0.04346 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 178 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 : 1531724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531724 -2314.9712 -2314.9712 -3230.5756 1505.3206 -1573.0479 -9623.9995 -2314.9712 0 1531800 -2315.006 -2315.006 -43.448103 167.57125 94.892238 -392.8078 -2315.006 0 1531900 -2315.0065 -2315.0065 73.651935 54.417707 111.97001 54.568091 -2315.0065 0 1532000 -2315.0065 -2315.0065 -11.342049 -33.546917 -11.19162 10.712391 -2315.0065 0 1532100 -2315.0065 -2315.0065 0.74218815 1.0889035 0.31646516 0.82119582 -2315.0065 0 1532194 -2315.0065 -2315.0065 0.08066856 -0.077427629 0.05659918 0.26283413 -2315.0065 0 Loop time of 0.844649 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.97124285 -2315.00654366 -2315.00654366 Force two-norm initial, final = 11.0854 0.000396826 Force max component initial, final = 10.4077 0.000284244 Final line search alpha, max atom move = 1 0.000284244 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52455 | 0.52455 | 0.52455 | 0.0 | 62.10 Neigh | 0.22456 | 0.22456 | 0.22456 | 0.0 | 26.59 Comm | 0.036282 | 0.036282 | 0.036282 | 0.0 | 4.30 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.05 Other | | 0.05876 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 246 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532194 -2315.8364 -2315.8364 -3958.7677 1794.1878 -2058.8359 -11611.655 -2315.8364 0 1532200 -2315.8721 -2315.8721 658.6967 873.17315 259.99918 842.91775 -2315.8721 0 1532300 -2315.8884 -2315.8884 -28.419008 -123.702 -54.648036 93.093013 -2315.8884 0 1532400 -2315.8888 -2315.8888 -6.1815805 2.12957 -17.969466 -2.7048454 -2315.8888 0 1532500 -2315.8888 -2315.8888 -10.947681 20.472144 -25.283665 -28.031522 -2315.8888 0 1532600 -2315.8888 -2315.8888 0.94709917 0.20260562 1.812529 0.82616291 -2315.8888 0 1532700 -2315.8888 -2315.8888 -0.074600607 0.10655884 -0.13462787 -0.19573279 -2315.8888 0 1532800 -2315.8888 -2315.8888 -0.00063259576 -0.0017926975 4.6392737e-05 -0.00015148253 -2315.8888 0 1532900 -2315.8888 -2315.8888 5.7386151e-06 4.8806601e-06 7.9653927e-06 4.3697925e-06 -2315.8888 0 1532902 -2315.8888 -2315.8888 5.21619e-05 0.00027092293 -0.00049474141 0.00038030419 -2315.8888 0 Loop time of 1.1053 on 1 procs for 708 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.83636689 -2315.88879381 -2315.88879381 Force two-norm initial, final = 13.4013 7.53178e-07 Force max component initial, final = 12.5542 5.34765e-07 Final line search alpha, max atom move = 1 5.34765e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78983 | 0.78983 | 0.78983 | 0.0 | 71.46 Neigh | 0.18291 | 0.18291 | 0.18291 | 0.0 | 16.55 Comm | 0.044018 | 0.044018 | 0.044018 | 0.0 | 3.98 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.06 Other | | 0.08779 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 200 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532902 -2316.8311 -2316.8311 -4486.3129 2111.507 -2477.6714 -13092.774 -2316.8311 0 1533000 -2316.8985 -2316.8985 -209.5564 45.316156 -266.85774 -407.12762 -2316.8985 0 1533100 -2316.8988 -2316.8988 -58.91413 -116.50492 -75.961733 15.724262 -2316.8988 0 1533200 -2316.8989 -2316.8989 1.8499714 2.6083954 0.46686134 2.4746573 -2316.8989 0 1533300 -2316.8989 -2316.8989 0.835937 -1.5386421 0.92139981 3.1250533 -2316.8989 0 1533400 -2316.8989 -2316.8989 -1.4273731 -1.0702053 -1.5087164 -1.7031977 -2316.8989 0 1533500 -2316.8989 -2316.8989 0.049995738 0.15187178 0.29334615 -0.29523072 -2316.8989 0 1533503 -2316.8989 -2316.8989 0.056103977 0.24759018 0.32474084 -0.40401909 -2316.8989 0 Loop time of 1.00169 on 1 procs for 601 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.83105463 -2316.89886867 -2316.89886867 Force two-norm initial, final = 15.1533 0.000626914 Force max component initial, final = 14.1514 0.000436704 Final line search alpha, max atom move = 1 0.000436704 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67156 | 0.67156 | 0.67156 | 0.0 | 67.04 Neigh | 0.21213 | 0.21213 | 0.21213 | 0.0 | 21.18 Comm | 0.041677 | 0.041677 | 0.041677 | 0.0 | 4.16 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.05 Other | | 0.07567 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 231 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533503 -2317.8942 -2317.8942 -4610.426 2488.9979 -2770.6081 -13549.668 -2317.8942 0 1533600 -2317.9675 -2317.9675 -49.860887 -34.014534 -65.866295 -49.701832 -2317.9675 0 1533700 -2317.9686 -2317.9686 5.1940111 -34.567841 20.605472 29.544402 -2317.9686 0 1533800 -2317.9686 -2317.9686 6.027164 14.792784 -15.892323 19.181031 -2317.9686 0 1533900 -2317.9686 -2317.9686 -0.55336283 0.057076178 -3.1241415 1.4069768 -2317.9686 0 1534000 -2317.9686 -2317.9686 0.083654457 0.51992876 -0.2617878 -0.0071775912 -2317.9686 0 1534045 -2317.9686 -2317.9686 0.0011465919 0.40962494 -0.29608227 -0.11010289 -2317.9686 0 Loop time of 0.923969 on 1 procs for 542 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.89424518 -2317.96864849 -2317.96864849 Force two-norm initial, final = 15.7869 0.000681772 Force max component initial, final = 14.6404 0.000442388 Final line search alpha, max atom move = 1 0.000442388 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60484 | 0.60484 | 0.60484 | 0.0 | 65.46 Neigh | 0.21141 | 0.21141 | 0.21141 | 0.0 | 22.88 Comm | 0.038607 | 0.038607 | 0.038607 | 0.0 | 4.18 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.05 Other | | 0.06852 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 231 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534045 -2318.9114 -2318.9114 -4330.1371 2705.0425 -3020.372 -12675.082 -2318.9114 0 1534100 -2318.9745 -2318.9745 99.098684 -581.70914 218.51267 660.49253 -2318.9745 0 1534200 -2318.9774 -2318.9774 18.92631 36.406267 24.353086 -3.9804224 -2318.9774 0 1534300 -2318.9775 -2318.9775 2.0500225 -0.40024973 3.3041011 3.246216 -2318.9775 0 1534400 -2318.9775 -2318.9775 -3.5069125 -22.783884 14.368597 -2.1054508 -2318.9775 0 1534500 -2318.9775 -2318.9775 0.68277887 3.0872648 -1.0540681 0.015139921 -2318.9775 0 1534600 -2318.9775 -2318.9775 0.53731146 0.010729654 1.3976733 0.20353148 -2318.9775 0 1534700 -2318.9775 -2318.9775 0.021744001 0.030317565 0.0067652511 0.028149188 -2318.9775 0 1534800 -2318.9775 -2318.9775 0.0001900343 0.0021944737 -0.0037628476 0.0021384768 -2318.9775 0 1534900 -2318.9775 -2318.9775 3.1816289e-06 5.7640637e-06 1.6657808e-06 2.1150421e-06 -2318.9775 0 1534914 -2318.9775 -2318.9775 -9.9715038e-08 -1.4203642e-07 -1.5019451e-07 -6.9141772e-09 -2318.9775 0 Loop time of 1.37612 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.91144601 -2318.97753397 -2318.97753397 Force two-norm initial, final = 14.9434 3.68885e-10 Force max component initial, final = 13.6908 1.62197e-10 Final line search alpha, max atom move = 1 1.62197e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97497 | 0.97497 | 0.97497 | 0.0 | 70.85 Neigh | 0.23495 | 0.23495 | 0.23495 | 0.0 | 17.07 Comm | 0.055479 | 0.055479 | 0.055479 | 0.0 | 4.03 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.06 Other | | 0.1098 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 258 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534914 -2319.7126 -2319.7126 -3343.6282 2833.4672 -3067.2891 -9797.0629 -2319.7126 0 1535000 -2319.7518 -2319.7518 28.32626 31.39133 53.9102 -0.3227489 -2319.7518 0 1535100 -2319.7521 -2319.7521 -32.887911 -8.2522972 -46.665888 -43.745549 -2319.7521 0 1535200 -2319.7522 -2319.7522 -40.123663 -7.3100797 -69.278389 -43.78252 -2319.7522 0 1535300 -2319.7522 -2319.7522 1.3428231 2.1389344 -2.2788442 4.168379 -2319.7522 0 1535400 -2319.7522 -2319.7522 0.088918434 0.22677196 0.099076138 -0.059092801 -2319.7522 0 1535500 -2319.7522 -2319.7522 0.0049032532 0.0159712 0.015785026 -0.017046466 -2319.7522 0 1535582 -2319.7522 -2319.7522 0.003030817 0.011917723 -0.00055357747 -0.0022716946 -2319.7522 0 Loop time of 1.0524 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 = -2319.71256166 -2319.75215722 -2319.75215722 Force two-norm initial, final = 11.933 1.34941e-05 Force max component initial, final = 10.5789 1.28635e-05 Final line search alpha, max atom move = 1 1.28635e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7471 | 0.7471 | 0.7471 | 0.0 | 70.99 Neigh | 0.17752 | 0.17752 | 0.17752 | 0.0 | 16.87 Comm | 0.043072 | 0.043072 | 0.043072 | 0.0 | 4.09 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.05 Other | | 0.08404 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 196 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535582 -2320.0809 -2320.0809 -1446.3617 2896.5095 -2803.7568 -4431.8379 -2320.0809 0 1535600 -2320.0881 -2320.0881 113.49299 153.90795 66.350651 120.22038 -2320.0881 0 1535700 -2320.0892 -2320.0892 55.18397 100.77607 24.411701 40.364135 -2320.0892 0 1535800 -2320.0893 -2320.0893 2.4589051 5.5882387 -1.1194478 2.9079244 -2320.0893 0 1535900 -2320.0893 -2320.0893 0.03453674 -0.48414214 -1.0648897 1.6526421 -2320.0893 0 1536000 -2320.0893 -2320.0893 0.0642001 -0.10158879 0.32314524 -0.028956156 -2320.0893 0 1536100 -2320.0893 -2320.0893 -0.092036997 -0.45415859 0.16382107 0.01422653 -2320.0893 0 1536200 -2320.0893 -2320.0893 -0.10965769 -0.067664735 -0.21037525 -0.050933096 -2320.0893 0 1536300 -2320.0893 -2320.0893 0.026660514 0.02532479 0.11073505 -0.056078294 -2320.0893 0 1536357 -2320.0893 -2320.0893 -0.068438903 -0.10073409 -0.043729149 -0.060853475 -2320.0893 0 Loop time of 1.14959 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 = -2320.08092981 -2320.08926746 -2320.08926746 Force two-norm initial, final = 6.62882 0.000205643 Force max component initial, final = 4.78445 0.000108721 Final line search alpha, max atom move = 1 0.000108721 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86786 | 0.86786 | 0.86786 | 0.0 | 75.49 Neigh | 0.14124 | 0.14124 | 0.14124 | 0.0 | 12.29 Comm | 0.044007 | 0.044007 | 0.044007 | 0.0 | 3.83 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.06 Other | | 0.09567 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 156 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536357 -2319.8346 -2319.8346 1168.9861 2668.2734 -2290.415 3129.0998 -2319.8346 0 1536400 -2319.8383 -2319.8383 -50.552675 -48.827589 -37.018549 -65.811888 -2319.8383 0 1536500 -2319.8386 -2319.8386 -9.6582039 -28.185545 11.77412 -12.563187 -2319.8386 0 1536600 -2319.8386 -2319.8386 -2.0599774 -1.4141544 -0.3885966 -4.3771812 -2319.8386 0 1536700 -2319.8386 -2319.8386 -0.76241933 -1.9831179 1.2892214 -1.5933615 -2319.8386 0 1536800 -2319.8386 -2319.8386 -1.4535759 -0.077771166 -1.1283276 -3.154629 -2319.8386 0 1536900 -2319.8386 -2319.8386 0.012828199 -0.24341152 0.11047637 0.17141975 -2319.8386 0 1537000 -2319.8386 -2319.8386 0.0019931072 -0.0077802717 0.0070544485 0.0067051447 -2319.8386 0 1537100 -2319.8386 -2319.8386 -3.2084348e-06 1.9766117e-05 2.7537108e-05 -5.6928529e-05 -2319.8386 0 1537198 -2319.8386 -2319.8386 4.6244748e-07 6.0303348e-07 8.5386387e-07 -6.9554904e-08 -2319.8386 0 Loop time of 1.21868 on 1 procs for 841 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.83460278 -2319.83857568 -2319.83857568 Force two-norm initial, final = 5.18467 1.21802e-09 Force max component initial, final = 3.37774 9.21874e-10 Final line search alpha, max atom move = 1 9.21874e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94115 | 0.94115 | 0.94115 | 0.0 | 77.23 Neigh | 0.12667 | 0.12667 | 0.12667 | 0.0 | 10.39 Comm | 0.045951 | 0.045951 | 0.045951 | 0.0 | 3.77 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.06 Other | | 0.104 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537198 -2318.9459 -2318.9459 4142.7793 2245.7664 -1417.6666 11600.238 -2318.9459 0 1537200 -2318.949 -2318.949 241.70943 1029.7199 1840.0998 -2144.6914 -2318.949 0 1537300 -2318.994 -2318.994 -124.14164 -167.02814 -256.52564 51.128854 -2318.994 0 1537400 -2318.994 -2318.994 -9.041726 -17.418317 -10.008889 0.30202743 -2318.994 0 1537500 -2318.994 -2318.994 1.6584709 -3.7167208 0.70276959 7.989364 -2318.994 0 1537600 -2318.994 -2318.994 0.30086089 0.63214121 -0.4242961 0.69473756 -2318.994 0 1537700 -2318.994 -2318.994 0.019315516 -0.28603994 0.32938183 0.014604658 -2318.994 0 1537800 -2318.994 -2318.994 -0.15715475 -0.038403387 -0.3026863 -0.13037456 -2318.994 0 1537829 -2318.994 -2318.994 -0.037491027 -0.0022868148 -0.05190071 -0.058285557 -2318.994 0 Loop time of 1.01149 on 1 procs for 631 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.94586804 -2318.99401623 -2318.99401623 Force two-norm initial, final = 13.3914 9.43212e-05 Force max component initial, final = 12.5229 6.29179e-05 Final line search alpha, max atom move = 1 6.29179e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71275 | 0.71275 | 0.71275 | 0.0 | 70.47 Neigh | 0.17921 | 0.17921 | 0.17921 | 0.0 | 17.72 Comm | 0.040329 | 0.040329 | 0.040329 | 0.0 | 3.99 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.05 Other | | 0.0785 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 198 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537829 -2317.5813 -2317.5813 6465.2952 1418.7115 -650.95324 18628.127 -2317.5813 0 1537900 -2317.6982 -2317.6982 -473.19984 359.95689 -350.99137 -1428.565 -2317.6982 0 1538000 -2317.6997 -2317.6997 9.5982398 30.313885 23.793689 -25.312854 -2317.6997 0 1538100 -2317.6997 -2317.6997 -29.573333 34.537981 -39.690541 -83.567439 -2317.6997 0 1538200 -2317.6997 -2317.6997 -5.244602 -0.029995057 -8.4493457 -7.2544653 -2317.6997 0 1538300 -2317.6997 -2317.6997 4.3463364 0.56318937 7.7629882 4.7128317 -2317.6997 0 1538400 -2317.6997 -2317.6997 -0.026181558 -0.017830214 -0.0084154639 -0.052298996 -2317.6997 0 1538500 -2317.6997 -2317.6997 -0.056726189 -0.15592862 0.040061394 -0.054311342 -2317.6997 0 1538510 -2317.6997 -2317.6997 -0.014769646 -0.016726529 -0.015630087 -0.011952322 -2317.6997 0 Loop time of 1.17908 on 1 procs for 681 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.58127856 -2317.69974746 -2317.69974746 Force two-norm initial, final = 21.0749 4.10738e-05 Force max component initial, final = 20.1148 1.807e-05 Final line search alpha, max atom move = 1 1.807e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76317 | 0.76317 | 0.76317 | 0.0 | 64.73 Neigh | 0.28033 | 0.28033 | 0.28033 | 0.0 | 23.78 Comm | 0.049842 | 0.049842 | 0.049842 | 0.0 | 4.23 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.05 Other | | 0.08502 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 308 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538510 -2315.9937 -2315.9937 7785.9223 423.7998 -33.758516 22967.726 -2315.9937 0 1538600 -2316.1627 -2316.1627 -505.33177 -1719.1844 -2765.7423 2968.9314 -2316.1627 0 1538700 -2316.1664 -2316.1664 3.0374682 8.9693601 12.209093 -12.066048 -2316.1664 0 1538800 -2316.1665 -2316.1665 24.574914 29.894086 34.851627 8.9790276 -2316.1665 0 1538900 -2316.1665 -2316.1665 -0.3675287 -3.9016785 1.4709918 1.3281006 -2316.1665 0 1539000 -2316.1665 -2316.1665 -0.26809445 -0.61849123 0.38602233 -0.57181445 -2316.1665 0 1539100 -2316.1665 -2316.1665 -0.22807101 -0.37917811 0.34695702 -0.65199196 -2316.1665 0 1539200 -2316.1665 -2316.1665 -0.13234014 -0.12876083 -0.37342851 0.10516891 -2316.1665 0 1539300 -2316.1665 -2316.1665 -0.032602759 -0.26418088 -0.055648229 0.22202083 -2316.1665 0 1539352 -2316.1665 -2316.1665 -0.002084297 0.039334342 -0.021735067 -0.023852167 -2316.1665 0 Loop time of 1.32804 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.99366383 -2316.16646483 -2316.16646483 Force two-norm initial, final = 25.8962 0.000100248 Force max component initial, final = 24.8105 4.25157e-05 Final line search alpha, max atom move = 1 4.25157e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94584 | 0.94584 | 0.94584 | 0.0 | 71.22 Neigh | 0.22351 | 0.22351 | 0.22351 | 0.0 | 16.83 Comm | 0.053099 | 0.053099 | 0.053099 | 0.0 | 4.00 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.06 Other | | 0.1047 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 245 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539352 -2314.3886 -2314.3886 8234.2402 -326.00709 382.49645 24646.231 -2314.3886 0 1539400 -2314.5733 -2314.5733 543.74531 927.82501 167.23629 536.17462 -2314.5733 0 1539500 -2314.5807 -2314.5807 37.03347 30.398886 234.01326 -153.31173 -2314.5807 0 1539600 -2314.5809 -2314.5809 32.54935 16.493064 18.509522 62.645463 -2314.5809 0 1539700 -2314.5809 -2314.5809 5.8347314 -1.2145889 9.7710247 8.9477584 -2314.5809 0 1539800 -2314.5809 -2314.5809 -0.051540652 -1.7122312 1.2971377 0.26047158 -2314.5809 0 1539900 -2314.5809 -2314.5809 -0.21967399 -0.28698305 -0.52347707 0.15143815 -2314.5809 0 1540000 -2314.5809 -2314.5809 0.092097413 0.27726149 -0.33714552 0.33617627 -2314.5809 0 1540100 -2314.5809 -2314.5809 0.01091105 0.11789003 -0.050704178 -0.0344527 -2314.5809 0 1540200 -2314.5809 -2314.5809 0.0016593092 0.0026425965 0.00074962653 0.0015857044 -2314.5809 0 1540300 -2314.5809 -2314.5809 1.1891101e-06 6.4949668e-06 -6.6879911e-06 3.7603545e-06 -2314.5809 0 1540313 -2314.5809 -2314.5809 1.762587e-07 3.7140042e-06 -2.0456026e-06 -1.1396255e-06 -2314.5809 0 Loop time of 1.48968 on 1 procs for 961 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.38864449 -2314.58090012 -2314.58090012 Force two-norm initial, final = 27.7666 4.84113e-09 Force max component initial, final = 26.6365 4.01654e-09 Final line search alpha, max atom move = 1 4.01654e-09 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0749 | 1.0749 | 1.0749 | 0.0 | 72.16 Neigh | 0.23356 | 0.23356 | 0.23356 | 0.0 | 15.68 Comm | 0.059622 | 0.059622 | 0.059622 | 0.0 | 4.00 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.05 Other | | 0.1206 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 257 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540313 -2312.8853 -2312.8853 7976.8713 -795.70093 564.71649 24161.598 -2312.8853 0 1540400 -2313.0641 -2313.0641 -317.01391 -105.04093 -454.96715 -391.03366 -2313.0641 0 1540500 -2313.0666 -2313.0666 -105.88949 -114.3226 -42.937154 -160.40872 -2313.0666 0 1540600 -2313.0667 -2313.0667 6.1729801 -20.783503 29.803494 9.4989496 -2313.0667 0 1540700 -2313.0667 -2313.0667 -0.87781803 -0.25636586 -1.3228167 -1.0542715 -2313.0667 0 1540800 -2313.0667 -2313.0667 -1.0767038 -2.7072058 0.71849069 -1.2413963 -2313.0667 0 1540900 -2313.0667 -2313.0667 -0.080666782 0.27802213 -0.27428045 -0.24574202 -2313.0667 0 1540923 -2313.0667 -2313.0667 0.067188452 -0.35510435 0.11017335 0.44649635 -2313.0667 0 Loop time of 1.0474 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 = -2312.88533137 -2313.0667033 -2313.0667033 Force two-norm initial, final = 27.217 0.000634293 Force max component initial, final = 26.1265 0.000482784 Final line search alpha, max atom move = 1 0.000482784 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67953 | 0.67953 | 0.67953 | 0.0 | 64.88 Neigh | 0.24533 | 0.24533 | 0.24533 | 0.0 | 23.42 Comm | 0.044795 | 0.044795 | 0.044795 | 0.0 | 4.28 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.05 Other | | 0.07715 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 271 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540923 -2311.5406 -2311.5406 7336.4146 -1096.671 621.62434 22484.29 -2311.5406 0 1541000 -2311.6937 -2311.6937 -438.22596 -418.41153 -959.81177 63.545405 -2311.6937 0 1541100 -2311.6952 -2311.6952 -12.882432 -27.382515 -42.424057 31.159277 -2311.6952 0 1541200 -2311.6952 -2311.6952 -110.50737 -121.55271 -87.954166 -122.01523 -2311.6952 0 1541300 -2311.6952 -2311.6952 2.6960973 -3.2797639 6.398037 4.9700188 -2311.6952 0 1541400 -2311.6952 -2311.6952 -0.54411557 -0.41933476 -0.63981382 -0.57319814 -2311.6952 0 1541500 -2311.6952 -2311.6952 -0.38801652 -0.25508736 -0.25334933 -0.65561286 -2311.6952 0 1541600 -2311.6952 -2311.6952 0.0037114766 -0.026158469 -0.017069165 0.054362064 -2311.6952 0 1541700 -2311.6952 -2311.6952 -0.00081014612 -0.0085568493 0.0086241043 -0.0024976934 -2311.6952 0 1541738 -2311.6952 -2311.6952 -0.00018230421 -0.0028924017 -0.0016894974 0.0040349865 -2311.6952 0 Loop time of 1.27746 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 = -2311.54061591 -2311.69523103 -2311.69523103 Force two-norm initial, final = 25.3171 8.00322e-06 Force max component initial, final = 24.3255 4.36528e-06 Final line search alpha, max atom move = 1 4.36528e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90614 | 0.90614 | 0.90614 | 0.0 | 70.93 Neigh | 0.2156 | 0.2156 | 0.2156 | 0.0 | 16.88 Comm | 0.051806 | 0.051806 | 0.051806 | 0.0 | 4.06 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.06 Other | | 0.103 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 237 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541738 -2310.3828 -2310.3828 6352.6975 -1259.091 631.59136 19685.592 -2310.3828 0 1541800 -2310.4993 -2310.4993 -130.05401 306.94915 -137.07748 -560.03369 -2310.4993 0 1541900 -2310.5023 -2310.5023 319.082 769.96378 129.72016 57.562072 -2310.5023 0 1542000 -2310.5027 -2310.5027 5.0400436 15.108258 -12.753352 12.765224 -2310.5027 0 1542100 -2310.5027 -2310.5027 -5.1662545 -6.9490593 -0.42857619 -8.1211281 -2310.5027 0 1542200 -2310.5027 -2310.5027 0.25588347 -0.5155284 1.960401 -0.67722214 -2310.5027 0 1542300 -2310.5027 -2310.5027 -0.65897003 -0.88960058 -0.35952265 -0.72778687 -2310.5027 0 1542396 -2310.5027 -2310.5027 0.16212211 0.16435789 0.19417441 0.12783404 -2310.5027 0 Loop time of 1.05823 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.38284034 -2310.5027334 -2310.5027334 Force two-norm initial, final = 22.1884 0.000383534 Force max component initial, final = 21.3084 0.000210266 Final line search alpha, max atom move = 1 0.000210266 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73344 | 0.73344 | 0.73344 | 0.0 | 69.31 Neigh | 0.19901 | 0.19901 | 0.19901 | 0.0 | 18.81 Comm | 0.04291 | 0.04291 | 0.04291 | 0.0 | 4.05 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.05 Other | | 0.08218 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 219 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542396 -2309.4108 -2309.4108 5302.2408 -1303.8761 486.67328 16723.925 -2309.4108 0 1542400 -2309.4371 -2309.4371 -14200.765 -21460.029 -22408.059 1265.7927 -2309.4371 0 1542500 -2309.4974 -2309.4974 301.76816 326.42693 650.19544 -71.317885 -2309.4974 0 1542600 -2309.4979 -2309.4979 15.827944 26.34096 33.698799 -12.555926 -2309.4979 0 1542700 -2309.4979 -2309.4979 -6.1036628 12.153961 -15.308973 -15.155977 -2309.4979 0 1542800 -2309.4979 -2309.4979 0.055043991 0.15061194 -0.30090621 0.31542624 -2309.4979 0 1542900 -2309.4979 -2309.4979 0.091222267 0.12394067 0.099768123 0.049958005 -2309.4979 0 1543000 -2309.4979 -2309.4979 0.0042687454 0.046528608 -0.020898744 -0.012823628 -2309.4979 0 1543100 -2309.4979 -2309.4979 5.0587129e-05 0.002099843 0.004368152 -0.0063162336 -2309.4979 0 1543181 -2309.4979 -2309.4979 -2.2271772e-08 6.8287868e-07 -6.0267103e-07 -1.4702296e-07 -2309.4979 0 Loop time of 1.18949 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 = -2309.41075133 -2309.49793715 -2309.49793715 Force two-norm initial, final = 18.86 2.65016e-09 Force max component initial, final = 18.1108 7.39832e-10 Final line search alpha, max atom move = 1 7.39832e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87327 | 0.87327 | 0.87327 | 0.0 | 73.42 Neigh | 0.17196 | 0.17196 | 0.17196 | 0.0 | 14.46 Comm | 0.04631 | 0.04631 | 0.04631 | 0.0 | 3.89 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.06 Other | | 0.09712 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 190 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 : 1543181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543181 -2308.6216 -2308.6216 4278.3142 -1220.6781 434.40825 13621.212 -2308.6216 0 1543200 -2308.6727 -2308.6727 425.21837 602.46803 581.79326 91.393825 -2308.6727 0 1543300 -2308.6803 -2308.6803 -5.655198 -42.414521 -29.347438 54.796365 -2308.6803 0 1543400 -2308.6804 -2308.6804 -27.080706 -1.2003452 -49.848286 -30.193488 -2308.6804 0 1543500 -2308.6804 -2308.6804 -1.1716536 3.7601979 -2.2198223 -5.0553364 -2308.6804 0 1543600 -2308.6804 -2308.6804 0.016390028 -0.32865654 0.15433409 0.22349253 -2308.6804 0 1543700 -2308.6804 -2308.6804 0.0011402266 0.00041232278 0.0016496944 0.0013586625 -2308.6804 0 1543800 -2308.6804 -2308.6804 1.6447189e-05 2.2707237e-05 -1.3312866e-05 3.9947197e-05 -2308.6804 0 1543900 -2308.6804 -2308.6804 -3.5568297e-07 1.2230536e-06 -8.9045303e-07 -1.3996494e-06 -2308.6804 0 1543917 -2308.6804 -2308.6804 3.205174e-07 -2.5410079e-07 7.3119366e-07 4.8445933e-07 -2308.6804 0 Loop time of 1.13119 on 1 procs for 736 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.6216244 -2308.68037288 -2308.68037288 Force two-norm initial, final = 15.3756 9.95944e-10 Force max component initial, final = 14.7565 7.92368e-10 Final line search alpha, max atom move = 1 7.92368e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82409 | 0.82409 | 0.82409 | 0.0 | 72.85 Neigh | 0.17018 | 0.17018 | 0.17018 | 0.0 | 15.04 Comm | 0.044313 | 0.044313 | 0.044313 | 0.0 | 3.92 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.06 Other | | 0.09179 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 188 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543917 -2308.0091 -2308.0091 3382.9975 -906.2266 392.56412 10662.655 -2308.0091 0 1544000 -2308.0447 -2308.0447 -742.75545 -439.34006 -396.50408 -1392.4222 -2308.0447 0 1544100 -2308.0453 -2308.0453 24.90986 -17.165626 57.14989 34.745314 -2308.0453 0 1544200 -2308.0453 -2308.0453 -13.137392 -8.1980052 -19.170392 -12.04378 -2308.0453 0 1544300 -2308.0453 -2308.0453 -8.2665107 -13.931563 -12.792016 1.9240475 -2308.0453 0 1544400 -2308.0453 -2308.0453 0.02733142 -1.5369331 0.48126174 1.1376657 -2308.0453 0 1544500 -2308.0453 -2308.0453 0.017136698 -0.025944391 0.26193383 -0.18457934 -2308.0453 0 1544504 -2308.0453 -2308.0453 0.00027523352 0.02569383 -0.0029940038 -0.021874125 -2308.0453 0 Loop time of 1.01037 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 = -2308.00910164 -2308.04529127 -2308.04529127 Force two-norm initial, final = 12.0264 8.32635e-05 Force max component initial, final = 11.5551 2.78524e-05 Final line search alpha, max atom move = 1 2.78524e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65435 | 0.65435 | 0.65435 | 0.0 | 64.76 Neigh | 0.23896 | 0.23896 | 0.23896 | 0.0 | 23.65 Comm | 0.042927 | 0.042927 | 0.042927 | 0.0 | 4.25 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.05 Other | | 0.07354 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 264 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544504 -2307.5682 -2307.5682 2365.2627 -795.67517 242.01335 7649.45 -2307.5682 0 1544600 -2307.5869 -2307.5869 68.472991 198.01382 24.64984 -17.24469 -2307.5869 0 1544700 -2307.5871 -2307.5871 3.1557868 4.8456079 2.1582438 2.4635089 -2307.5871 0 1544800 -2307.5871 -2307.5871 -0.31697865 -4.3622005 4.4029125 -0.99164797 -2307.5871 0 1544900 -2307.5871 -2307.5871 -0.95097381 -3.7143467 16.700321 -15.838896 -2307.5871 0 1545000 -2307.5871 -2307.5871 0.6597712 0.55859137 0.47423214 0.94649009 -2307.5871 0 1545100 -2307.5871 -2307.5871 0.011604948 0.028519886 -0.01096479 0.01725975 -2307.5871 0 1545200 -2307.5871 -2307.5871 0.00063597957 0.001954534 -5.1852462e-05 5.2571976e-06 -2307.5871 0 1545300 -2307.5871 -2307.5871 -2.2945973e-07 -5.2436412e-07 -1.5291811e-07 -1.1096962e-08 -2307.5871 0 1545356 -2307.5871 -2307.5871 -4.5966091e-07 -5.9176144e-07 2.9937231e-07 -1.0865936e-06 -2307.5871 0 Loop time of 1.26562 on 1 procs for 852 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.56816493 -2307.58711543 -2307.58711543 Force two-norm initial, final = 8.64061 1.38687e-09 Force max component initial, final = 8.2919 1.17785e-09 Final line search alpha, max atom move = 1 1.17785e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94898 | 0.94898 | 0.94898 | 0.0 | 74.98 Neigh | 0.16114 | 0.16114 | 0.16114 | 0.0 | 12.73 Comm | 0.048918 | 0.048918 | 0.048918 | 0.0 | 3.87 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.06 Other | | 0.1057 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 178 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545356 -2307.2924 -2307.2924 1456.0836 -541.529 137.32062 4772.4592 -2307.2924 0 1545400 -2307.2995 -2307.2995 -124.8185 -490.34517 761.44486 -645.5552 -2307.2995 0 1545500 -2307.2998 -2307.2998 17.053452 -36.260308 49.817014 37.603651 -2307.2998 0 1545600 -2307.2999 -2307.2999 -1.21588 5.3956576 -8.8722913 -0.17100631 -2307.2999 0 1545700 -2307.2999 -2307.2999 -0.68136279 -2.3557077 -0.68533238 0.99695173 -2307.2999 0 1545729 -2307.2999 -2307.2999 0.12722301 0.17986831 0.25040019 -0.048599484 -2307.2999 0 Loop time of 0.633819 on 1 procs for 373 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.29238939 -2307.29985852 -2307.29985852 Force two-norm initial, final = 5.39395 0.000591145 Force max component initial, final = 5.17426 0.000271511 Final line search alpha, max atom move = 1 0.000271511 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41499 | 0.41499 | 0.41499 | 0.0 | 65.47 Neigh | 0.14415 | 0.14415 | 0.14415 | 0.0 | 22.74 Comm | 0.027116 | 0.027116 | 0.027116 | 0.0 | 4.28 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.06 Other | | 0.04713 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 158 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545729 -2307.1796 -2307.1796 699.73735 -87.84287 165.71116 2021.3438 -2307.1796 0 1545800 -2307.1809 -2307.1809 -33.787458 -12.169178 -58.401748 -30.79145 -2307.1809 0 1545900 -2307.1809 -2307.1809 -1.9745885 -2.9347524 -2.1280587 -0.86095447 -2307.1809 0 1546000 -2307.1809 -2307.1809 1.4900303 5.7968897 0.74653751 -2.0733362 -2307.1809 0 1546100 -2307.1809 -2307.1809 -0.17446366 0.53575722 0.24428043 -1.3034286 -2307.1809 0 1546200 -2307.1809 -2307.1809 0.055881095 0.18742655 0.16726427 -0.18704754 -2307.1809 0 1546300 -2307.1809 -2307.1809 0.00018552237 -0.00010177959 0.0013605517 -0.00070220501 -2307.1809 0 1546397 -2307.1809 -2307.1809 -9.6150579e-05 -4.0427181e-05 -3.5090812e-05 -0.00021293374 -2307.1809 0 Loop time of 0.975316 on 1 procs for 668 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.17956219 -2307.1808958 -2307.1808958 Force two-norm initial, final = 2.27645 2.53727e-07 Force max component initial, final = 2.19179 2.3089e-07 Final line search alpha, max atom move = 1 2.3089e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72925 | 0.72925 | 0.72925 | 0.0 | 74.77 Neigh | 0.12373 | 0.12373 | 0.12373 | 0.0 | 12.69 Comm | 0.038042 | 0.038042 | 0.038042 | 0.0 | 3.90 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.06 Other | | 0.08363 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 138 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546397 -2307.2285 -2307.2285 -220.5675 105.15872 -26.164445 -740.69678 -2307.2285 0 1546400 -2307.2285 -2307.2285 12.934504 -519.88641 -123.48162 682.17154 -2307.2285 0 1546500 -2307.2287 -2307.2287 -4.352349 -1.6574853 -10.993669 -0.40589233 -2307.2287 0 1546600 -2307.2287 -2307.2287 -1.4223219 -1.6165536 0.4230513 -3.0734635 -2307.2287 0 1546700 -2307.2287 -2307.2287 -0.53415756 1.9266716 -1.7499462 -1.7791982 -2307.2287 0 1546800 -2307.2287 -2307.2287 -0.026364828 -0.30737934 -0.011921733 0.24020658 -2307.2287 0 1546900 -2307.2287 -2307.2287 0.037766288 0.038863241 0.020454721 0.0539809 -2307.2287 0 1546960 -2307.2287 -2307.2287 0.0012596607 0.081968267 0.011163007 -0.089352292 -2307.2287 0 Loop time of 0.765344 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.2285088 -2307.22869917 -2307.22869917 Force two-norm initial, final = 0.841024 0.000137852 Force max component initial, final = 0.803198 9.6892e-05 Final line search alpha, max atom move = 1 9.6892e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61577 | 0.61577 | 0.61577 | 0.0 | 80.46 Neigh | 0.050192 | 0.050192 | 0.050192 | 0.0 | 6.56 Comm | 0.028598 | 0.028598 | 0.028598 | 0.0 | 3.74 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.06 Other | | 0.0702 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 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 : 1546960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546960 -2307.4388 -2307.4388 -1014.299 398.52544 -52.995267 -3388.4271 -2307.4388 0 1547000 -2307.4426 -2307.4426 -91.60534 -327.36782 58.331623 -5.7798218 -2307.4426 0 1547100 -2307.4428 -2307.4428 -26.940737 7.1459198 -11.204595 -76.763534 -2307.4428 0 1547200 -2307.4428 -2307.4428 -17.190531 -9.0546072 -5.8903879 -36.626598 -2307.4428 0 1547300 -2307.4428 -2307.4428 0.32746728 0.2944099 0.44723822 0.24075373 -2307.4428 0 1547400 -2307.4428 -2307.4428 0.0020961484 0.0025515022 -0.0018966836 0.0056336266 -2307.4428 0 1547500 -2307.4428 -2307.4428 0.00061753131 -0.0032749812 -0.0016163627 0.0067439379 -2307.4428 0 1547535 -2307.4428 -2307.4428 -5.7990673e-05 0.00019862801 -0.00027010988 -0.00010249015 -2307.4428 0 Loop time of 0.887431 on 1 procs for 575 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.43880779 -2307.44280688 -2307.44280688 Force two-norm initial, final = 3.83106 1.61759e-06 Force max component initial, final = 3.67428 3.5656e-07 Final line search alpha, max atom move = 1 3.5656e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62874 | 0.62874 | 0.62874 | 0.0 | 70.85 Neigh | 0.15077 | 0.15077 | 0.15077 | 0.0 | 16.99 Comm | 0.036057 | 0.036057 | 0.036057 | 0.0 | 4.06 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.06 Other | | 0.07121 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 168 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547535 -2307.8137 -2307.8137 -1829.363 653.70189 -160.09937 -5981.6914 -2307.8137 0 1547600 -2307.8259 -2307.8259 4.0153279 19.396097 28.200224 -35.550337 -2307.8259 0 1547700 -2307.8264 -2307.8264 10.762269 6.8316984 -5.4917313 30.946841 -2307.8264 0 1547800 -2307.8264 -2307.8264 -1.1655233 -9.4252671 6.9712814 -1.0425842 -2307.8264 0 1547900 -2307.8264 -2307.8264 -0.81198684 0.28174164 -1.2425872 -1.4751149 -2307.8264 0 1548000 -2307.8264 -2307.8264 -0.40545683 -0.012030216 -0.53894553 -0.66539474 -2307.8264 0 1548100 -2307.8264 -2307.8264 -0.11791539 -0.066224316 -0.17846118 -0.10906067 -2307.8264 0 1548164 -2307.8264 -2307.8264 -0.070700218 -0.070523528 -0.097797943 -0.043779184 -2307.8264 0 Loop time of 0.963246 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.81371052 -2307.82637346 -2307.82637346 Force two-norm initial, final = 6.75833 0.000155892 Force max component initial, final = 6.48574 0.000106024 Final line search alpha, max atom move = 1 0.000106024 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68774 | 0.68774 | 0.68774 | 0.0 | 71.40 Neigh | 0.158 | 0.158 | 0.158 | 0.0 | 16.40 Comm | 0.038743 | 0.038743 | 0.038743 | 0.0 | 4.02 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.06 Other | | 0.07811 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 176 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548164 -2308.3569 -2308.3569 -2702.3861 721.36817 -282.20814 -8546.3183 -2308.3569 0 1548200 -2308.3814 -2308.3814 -2195.1035 -1860.3926 -1517.0768 -3207.8412 -2308.3814 0 1548300 -2308.3832 -2308.3832 -24.134574 -28.95525 -37.734511 -5.7139594 -2308.3832 0 1548400 -2308.3832 -2308.3832 0.36313422 2.4186242 6.4747914 -7.8040129 -2308.3832 0 1548500 -2308.3832 -2308.3832 15.721002 7.2035805 -5.4077542 45.367181 -2308.3832 0 1548600 -2308.3832 -2308.3832 -3.712276 -6.9895287 0.48516039 -4.6324596 -2308.3832 0 1548683 -2308.3832 -2308.3832 -0.33703096 -0.67188812 -0.07001849 -0.26918627 -2308.3832 0 Loop time of 0.848025 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.35690516 -2308.38319764 -2308.38319764 Force two-norm initial, final = 9.63547 0.00122084 Force max component initial, final = 9.26501 0.000728207 Final line search alpha, max atom move = 1 0.000728207 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56816 | 0.56816 | 0.56816 | 0.0 | 67.00 Neigh | 0.17787 | 0.17787 | 0.17787 | 0.0 | 20.97 Comm | 0.035581 | 0.035581 | 0.035581 | 0.0 | 4.20 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.05 Other | | 0.06587 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 198 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548683 -2309.0749 -2309.0749 -3499.3287 912.89206 -393.07911 -11017.799 -2309.0749 0 1548700 -2309.1125 -2309.1125 -694.20836 -226.57439 -418.01375 -1438.0369 -2309.1125 0 1548800 -2309.1195 -2309.1195 116.85168 368.75595 25.445316 -43.646222 -2309.1195 0 1548900 -2309.1195 -2309.1195 55.94319 27.7036 67.157572 72.968399 -2309.1195 0 1549000 -2309.1195 -2309.1195 17.597609 19.070263 9.8759805 23.846584 -2309.1195 0 1549100 -2309.1195 -2309.1195 -0.94114845 -0.69772155 -1.076097 -1.0496268 -2309.1195 0 1549200 -2309.1195 -2309.1195 -0.010480463 -0.008256 0.014315083 -0.037500472 -2309.1195 0 1549281 -2309.1195 -2309.1195 0.01112349 0.018770319 0.011518311 0.0030818391 -2309.1195 0 Loop time of 0.924014 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 = -2309.07485772 -2309.11949715 -2309.11949715 Force two-norm initial, final = 12.4236 2.88976e-05 Force max component initial, final = 11.9416 2.03373e-05 Final line search alpha, max atom move = 1 2.03373e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65478 | 0.65478 | 0.65478 | 0.0 | 70.86 Neigh | 0.15674 | 0.15674 | 0.15674 | 0.0 | 16.96 Comm | 0.037515 | 0.037515 | 0.037515 | 0.0 | 4.06 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.05 Other | | 0.07436 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 174 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 : 1549281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549281 -2309.973 -2309.973 -4265.2017 1023.9249 -422.41066 -13397.119 -2309.973 0 1549300 -2310.0299 -2310.0299 -274.39901 -436.36221 -657.44812 270.6133 -2310.0299 0 1549400 -2310.0403 -2310.0403 -75.553147 -107.35875 -102.17898 -17.121712 -2310.0403 0 1549500 -2310.0405 -2310.0405 1.7180494 -8.6962298 2.4849968 11.365381 -2310.0405 0 1549600 -2310.0405 -2310.0405 7.9977839 8.2239477 14.302492 1.466912 -2310.0405 0 1549700 -2310.0405 -2310.0405 -23.360164 -41.74781 -31.668724 3.3360439 -2310.0405 0 1549800 -2310.0405 -2310.0405 -0.98276051 -0.32392889 -0.057110718 -2.5672419 -2310.0405 0 1549862 -2310.0405 -2310.0405 0.018703256 0.071503247 -0.081215321 0.065821843 -2310.0405 0 Loop time of 0.964754 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.97299892 -2310.04048553 -2310.04048553 Force two-norm initial, final = 15.1006 0.000438146 Force max component initial, final = 14.516 8.79694e-05 Final line search alpha, max atom move = 1 8.79694e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6361 | 0.6361 | 0.6361 | 0.0 | 65.93 Neigh | 0.21452 | 0.21452 | 0.21452 | 0.0 | 22.24 Comm | 0.040974 | 0.040974 | 0.040974 | 0.0 | 4.25 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.05 Other | | 0.07254 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59533 Ave neighs/atom = 513.216 Neighbor list builds = 238 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549862 -2311.0556 -2311.0556 -5006.2227 1051.6048 -483.4871 -15586.786 -2311.0556 0 1549900 -2311.1416 -2311.1416 -257.4684 -702.94347 196.8078 -266.26954 -2311.1416 0 1550000 -2311.1491 -2311.1491 -429.57737 -430.78755 2.4017227 -860.34628 -2311.1491 0 1550100 -2311.1497 -2311.1497 0.13177592 -0.51882079 -0.72370833 1.6378569 -2311.1497 0 1550200 -2311.1497 -2311.1497 0.94105938 -0.738823 6.3558769 -2.7938757 -2311.1497 0 1550300 -2311.1497 -2311.1497 0.38583691 0.50883107 0.49483522 0.15384443 -2311.1497 0 1550400 -2311.1497 -2311.1497 0.0062529153 -0.0037952831 0.0036804393 0.01887359 -2311.1497 0 1550500 -2311.1497 -2311.1497 1.4332772e-06 -1.1072477e-05 7.4759576e-06 7.8963509e-06 -2311.1497 0 1550509 -2311.1497 -2311.1497 -6.7770737e-05 -0.0001178763 -2.931824e-05 -5.6117669e-05 -2311.1497 0 Loop time of 1.05707 on 1 procs for 647 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.05556991 -2311.14969468 -2311.14969468 Force two-norm initial, final = 17.5669 1.45109e-07 Force max component initial, final = 16.8824 1.27612e-07 Final line search alpha, max atom move = 1 1.27612e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70802 | 0.70802 | 0.70802 | 0.0 | 66.98 Neigh | 0.22217 | 0.22217 | 0.22217 | 0.0 | 21.02 Comm | 0.04469 | 0.04469 | 0.04469 | 0.0 | 4.23 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.05 Other | | 0.08153 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59533 Ave neighs/atom = 513.216 Neighbor list builds = 246 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550509 -2312.321 -2312.321 -5692.8802 1006.8747 -515.59025 -17569.925 -2312.321 0 1550600 -2312.44 -2312.44 585.24634 403.14705 523.41358 829.17838 -2312.44 0 1550700 -2312.4433 -2312.4433 26.769033 -106.10908 125.38535 61.030827 -2312.4433 0 1550800 -2312.4434 -2312.4434 -1.443774 0.025811252 -0.47935708 -3.8777763 -2312.4434 0 1550900 -2312.4434 -2312.4434 -0.38474971 0.098920524 0.15966604 -1.4128357 -2312.4434 0 1551000 -2312.4434 -2312.4434 16.008266 25.430267 9.4244959 13.170036 -2312.4434 0 1551100 -2312.4434 -2312.4434 -0.13519596 -0.21757559 -0.019936137 -0.16807615 -2312.4434 0 1551200 -2312.4434 -2312.4434 -0.087080395 -0.25581681 0.11423818 -0.11966255 -2312.4434 0 1551300 -2312.4434 -2312.4434 0.046219537 -0.042603599 0.082453573 0.098808636 -2312.4434 0 1551400 -2312.4434 -2312.4434 0.0049301381 8.3424108e-05 0.013988049 0.00071894162 -2312.4434 0 1551459 -2312.4434 -2312.4434 -0.0037771678 -0.0031073705 -0.0076042558 -0.00061987729 -2312.4434 0 Loop time of 1.49162 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.32096383 -2312.44335883 -2312.44335883 Force two-norm initial, final = 19.797 1.11001e-05 Force max component initial, final = 19.0221 8.22924e-06 Final line search alpha, max atom move = 1 8.22924e-06 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0439 | 1.0439 | 1.0439 | 0.0 | 69.99 Neigh | 0.2652 | 0.2652 | 0.2652 | 0.0 | 17.78 Comm | 0.061666 | 0.061666 | 0.061666 | 0.0 | 4.13 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.05 Other | | 0.1198 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 294 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551459 -2313.7508 -2313.7508 -6314.0643 766.52543 -488.1423 -19220.576 -2313.7508 0 1551500 -2313.8908 -2313.8908 -58.1885 14.166071 -424.33871 235.60714 -2313.8908 0 1551600 -2313.8991 -2313.8991 -8.7138012 63.910057 -153.67104 63.619577 -2313.8991 0 1551700 -2313.8992 -2313.8992 3.7431778 -0.56843788 -3.3630725 15.161044 -2313.8992 0 1551800 -2313.8992 -2313.8992 -13.737353 -3.9700206 -4.2159094 -33.026128 -2313.8992 0 1551900 -2313.8992 -2313.8992 -6.9090873 4.6368944 -6.780236 -18.58392 -2313.8992 0 1552000 -2313.8992 -2313.8992 -1.6292731 -0.82623209 -2.1944996 -1.8670877 -2313.8992 0 1552051 -2313.8992 -2313.8992 0.25607996 0.4698238 0.21278848 0.085627584 -2313.8992 0 Loop time of 1.02325 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 = -2313.75079146 -2313.89921585 -2313.89921585 Force two-norm initial, final = 21.6408 0.000661966 Force max component initial, final = 20.7992 0.000508099 Final line search alpha, max atom move = 1 0.000508099 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.644 | 0.644 | 0.644 | 0.0 | 62.94 Neigh | 0.25834 | 0.25834 | 0.25834 | 0.0 | 25.25 Comm | 0.044928 | 0.044928 | 0.044928 | 0.0 | 4.39 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.05 Other | | 0.07537 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 290 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552051 -2315.2976 -2315.2976 -6671.437 409.70272 -383.75274 -20040.261 -2315.2976 0 1552100 -2315.4563 -2315.4563 515.24234 1171.0317 230.11332 144.58195 -2315.4563 0 1552200 -2315.4622 -2315.4622 9.2185026 -30.266679 -27.493329 85.415516 -2315.4622 0 1552300 -2315.4623 -2315.4623 -13.679519 -9.9755551 -11.257439 -19.805564 -2315.4623 0 1552400 -2315.4623 -2315.4623 -1.4699279 -6.2467097 5.5431771 -3.7062511 -2315.4623 0 1552500 -2315.4623 -2315.4623 -0.6447691 -0.82453327 -0.022648154 -1.0871259 -2315.4623 0 1552600 -2315.4623 -2315.4623 0.11760675 0.84519391 -0.4904617 -0.0019119545 -2315.4623 0 1552700 -2315.4623 -2315.4623 0.055185988 -0.093064879 0.38405353 -0.12543069 -2315.4623 0 1552800 -2315.4623 -2315.4623 0.050554796 -0.08216854 0.06598497 0.16784796 -2315.4623 0 1552900 -2315.4623 -2315.4623 -0.038839146 -0.097689612 0.13134053 -0.15016835 -2315.4623 0 1553000 -2315.4623 -2315.4623 -0.041861734 -0.015525442 -0.056540057 -0.053519701 -2315.4623 0 1553100 -2315.4623 -2315.4623 0.0042796346 0.0041900053 -0.0050722948 0.013721193 -2315.4623 0 1553125 -2315.4623 -2315.4623 0.0009445099 0.0076071756 0.0093656874 -0.014139333 -2315.4623 0 Loop time of 1.64737 on 1 procs for 1074 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.2975516 -2315.46234595 -2315.46234595 Force two-norm initial, final = 22.5608 2.01568e-05 Force max component initial, final = 21.675 1.52936e-05 Final line search alpha, max atom move = 1 1.52936e-05 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1717 | 1.1717 | 1.1717 | 0.0 | 71.12 Neigh | 0.27372 | 0.27372 | 0.27372 | 0.0 | 16.62 Comm | 0.066214 | 0.066214 | 0.066214 | 0.0 | 4.02 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.06 Other | | 0.1346 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 307 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553125 -2316.8718 -2316.8718 -6645.3954 -101.83834 -119.33496 -19715.013 -2316.8718 0 1553200 -2317.0288 -2317.0288 1063.0183 412.73684 1656.052 1120.2659 -2317.0288 0 1553300 -2317.0326 -2317.0326 -409.30851 -574.36847 -759.63037 106.0733 -2317.0326 0 1553400 -2317.0333 -2317.0333 13.207897 25.97738 -6.9940699 20.64038 -2317.0333 0 1553500 -2317.0333 -2317.0333 -0.92625554 -6.0050573 -30.431452 33.657742 -2317.0333 0 1553600 -2317.0333 -2317.0333 -2.8327981 -3.860503 -1.8473672 -2.7905241 -2317.0333 0 1553700 -2317.0333 -2317.0333 0.50279108 1.9634074 -0.033001409 -0.42203271 -2317.0333 0 1553800 -2317.0333 -2317.0333 -0.13901908 -1.032335 0.15399261 0.46128516 -2317.0333 0 1553900 -2317.0333 -2317.0333 0.13482741 -1.1401049 1.4281183 0.11646876 -2317.0333 0 1554000 -2317.0333 -2317.0333 -0.06090401 -0.067069629 -0.21030682 0.094664416 -2317.0333 0 1554100 -2317.0333 -2317.0333 -0.011724345 -0.018938781 -0.0016711979 -0.014563055 -2317.0333 0 1554200 -2317.0333 -2317.0333 8.7199832e-06 5.4553426e-05 -3.046827e-05 2.0747941e-06 -2317.0333 0 1554293 -2317.0333 -2317.0333 -6.2764289e-07 1.0203761e-06 -2.2189375e-06 -6.8436723e-07 -2317.0333 0 Loop time of 1.73279 on 1 procs for 1168 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.87177844 -2317.03329212 -2317.03329212 Force two-norm initial, final = 22.1968 3.02567e-09 Force max component initial, final = 21.312 2.39758e-09 Final line search alpha, max atom move = 1 2.39758e-09 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2697 | 1.2697 | 1.2697 | 0.0 | 73.27 Neigh | 0.24748 | 0.24748 | 0.24748 | 0.0 | 14.28 Comm | 0.069327 | 0.069327 | 0.069327 | 0.0 | 4.00 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.06 Other | | 0.1451 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 277 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554293 -2318.3237 -2318.3237 -6055.1789 -853.19105 296.71065 -17609.056 -2318.3237 0 1554300 -2318.4113 -2318.4113 858.11512 795.48358 927.16103 851.70076 -2318.4113 0 1554400 -2318.4524 -2318.4524 61.57451 -3.9871875 58.499523 130.2112 -2318.4524 0 1554500 -2318.4531 -2318.4531 5.6892135 7.5178529 -10.820524 20.370312 -2318.4531 0 1554600 -2318.4532 -2318.4532 -30.553703 14.076344 -32.473711 -73.26374 -2318.4532 0 1554700 -2318.4532 -2318.4532 0.51939726 0.91750458 1.7318068 -1.0911196 -2318.4532 0 1554765 -2318.4532 -2318.4532 0.47976957 1.2595479 0.26756056 -0.087799726 -2318.4532 0 Loop time of 0.8408 on 1 procs for 472 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 = -2318.32373124 -2318.4531706 -2318.4531706 Force two-norm initial, final = 19.8596 0.00150696 Force max component initial, final = 19.0257 0.00136014 Final line search alpha, max atom move = 1 0.00136014 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51317 | 0.51317 | 0.51317 | 0.0 | 61.03 Neigh | 0.23079 | 0.23079 | 0.23079 | 0.0 | 27.45 Comm | 0.037034 | 0.037034 | 0.037034 | 0.0 | 4.40 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.05 Other | | 0.05931 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 257 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554765 -2319.4429 -2319.4429 -4518.0298 -1560.9479 1030.1044 -13023.246 -2319.4429 0 1554800 -2319.5095 -2319.5095 -164.38378 -192.29544 -179.54554 -121.31036 -2319.5095 0 1554900 -2319.5139 -2319.5139 -95.018705 54.61 -362.97635 23.310231 -2319.5139 0 1555000 -2319.514 -2319.514 2.3014522 -40.740011 11.398139 36.246228 -2319.514 0 1555100 -2319.514 -2319.514 4.2208864 2.4276741 4.2007955 6.0341896 -2319.514 0 1555200 -2319.514 -2319.514 -4.3739995 3.7088415 -2.266865 -14.563975 -2319.514 0 1555300 -2319.514 -2319.514 -0.36013349 -1.240545 -0.31376526 0.47390982 -2319.514 0 1555400 -2319.514 -2319.514 0.33273108 0.67703778 -0.042466334 0.3636218 -2319.514 0 1555500 -2319.514 -2319.514 0.00060238044 0.30040553 -0.14799767 -0.15060071 -2319.514 0 1555518 -2319.514 -2319.514 0.016720293 -0.19142482 0.28044703 -0.038861335 -2319.514 0 Loop time of 1.17953 on 1 procs for 753 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.44290672 -2319.5139916 -2319.5139916 Force two-norm initial, final = 14.8288 0.000448793 Force max component initial, final = 14.0648 0.000302772 Final line search alpha, max atom move = 1 0.000302772 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81948 | 0.81948 | 0.81948 | 0.0 | 69.48 Neigh | 0.21649 | 0.21649 | 0.21649 | 0.0 | 18.35 Comm | 0.048617 | 0.048617 | 0.048617 | 0.0 | 4.12 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.05 Other | | 0.09415 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 242 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555518 -2320.0133 -2320.0133 -2278.3465 -2299.5803 1820.2336 -6355.6929 -2320.0133 0 1555600 -2320.0296 -2320.0296 -5.8966436 42.714037 -35.181557 -25.222411 -2320.0296 0 1555700 -2320.0299 -2320.0299 27.814179 3.446631 37.704793 42.291113 -2320.0299 0 1555800 -2320.0299 -2320.0299 -1.347111 -0.39285459 1.7507931 -5.3992715 -2320.0299 0 1555900 -2320.0299 -2320.0299 3.1771916 1.0373984 10.443334 -1.9491573 -2320.0299 0 1556000 -2320.0299 -2320.0299 0.31481732 0.1413651 0.49940232 0.30368454 -2320.0299 0 1556100 -2320.0299 -2320.0299 -7.1918554e-06 -0.0028556787 -0.0017533907 0.0045874939 -2320.0299 0 1556200 -2320.0299 -2320.0299 0.00074621853 0.0010511408 0.00092429417 0.00026322064 -2320.0299 0 1556244 -2320.0299 -2320.0299 2.8879359e-05 2.9580889e-05 2.7889131e-05 2.9168057e-05 -2320.0299 0 Loop time of 1.11854 on 1 procs for 726 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.0132629 -2320.0299113 -2320.0299113 Force two-norm initial, final = 7.84415 1.35689e-07 Force max component initial, final = 6.86185 3.19335e-08 Final line search alpha, max atom move = 1 3.19335e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7892 | 0.7892 | 0.7892 | 0.0 | 70.56 Neigh | 0.1919 | 0.1919 | 0.1919 | 0.0 | 17.16 Comm | 0.046305 | 0.046305 | 0.046305 | 0.0 | 4.14 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.05 Other | | 0.09039 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 214 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556244 -2319.9354 -2319.9354 282.12116 -3041.2982 2618.0512 1269.6105 -2319.9354 0 1556300 -2319.9365 -2319.9365 6.1009646 -14.222607 17.564845 14.960655 -2319.9365 0 1556400 -2319.9365 -2319.9365 4.1421894 1.1059634 12.421853 -1.1012479 -2319.9365 0 1556500 -2319.9365 -2319.9365 -0.072593203 0.52579457 0.73248363 -1.4760578 -2319.9365 0 1556600 -2319.9365 -2319.9365 -0.22463802 -0.089396724 -0.35433612 -0.23018121 -2319.9365 0 1556672 -2319.9365 -2319.9365 -0.013729041 -0.016646027 -0.015161493 -0.0093796012 -2319.9365 0 Loop time of 0.664755 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.93538484 -2319.93647248 -2319.93647248 Force two-norm initial, final = 4.5648 5.48762e-05 Force max component initial, final = 3.28302 1.79719e-05 Final line search alpha, max atom move = 1 1.79719e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46626 | 0.46626 | 0.46626 | 0.0 | 70.14 Neigh | 0.11639 | 0.11639 | 0.11639 | 0.0 | 17.51 Comm | 0.027628 | 0.027628 | 0.027628 | 0.0 | 4.16 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.05 Other | | 0.05404 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556672 -2319.3022 -2319.3022 2756.6604 -3265.0065 3245.3377 8289.6499 -2319.3022 0 1556700 -2319.3262 -2319.3262 209.93706 214.64126 258.20096 156.96896 -2319.3262 0 1556800 -2319.3281 -2319.3281 -8.2915297 -258.6857 295.12846 -61.317349 -2319.3281 0 1556900 -2319.3285 -2319.3285 -1.6243768 -4.527964 -6.6328561 6.2876898 -2319.3285 0 1557000 -2319.3285 -2319.3285 -2.3460213 -9.5289758 1.2215211 1.2693908 -2319.3285 0 1557100 -2319.3285 -2319.3285 0.095446196 -0.36559785 1.1405713 -0.48863489 -2319.3285 0 1557200 -2319.3285 -2319.3285 0.1098402 0.40781406 0.075335473 -0.15362893 -2319.3285 0 1557246 -2319.3285 -2319.3285 0.015048824 0.099086626 -0.0082260819 -0.045714071 -2319.3285 0 Loop time of 0.911774 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 = -2319.30223806 -2319.32848759 -2319.32848759 Force two-norm initial, final = 10.5973 0.000179582 Force max component initial, final = 8.94868 0.000107002 Final line search alpha, max atom move = 1 0.000107002 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62475 | 0.62475 | 0.62475 | 0.0 | 68.52 Neigh | 0.17531 | 0.17531 | 0.17531 | 0.0 | 19.23 Comm | 0.038475 | 0.038475 | 0.038475 | 0.0 | 4.22 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.05 Other | | 0.07263 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 196 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557246 -2318.338 -2318.338 4517.9051 -3176.3877 3488.6668 13241.436 -2318.338 0 1557300 -2318.3975 -2318.3975 -16.577858 -11.628977 741.41742 -779.52202 -2318.3975 0 1557400 -2318.3995 -2318.3995 -52.588202 -72.260599 46.470196 -131.9742 -2318.3995 0 1557500 -2318.3996 -2318.3996 -4.7793928 -5.6514813 -1.4522459 -7.2344512 -2318.3996 0 1557600 -2318.3996 -2318.3996 -7.4977152 -7.7123772 -11.418906 -3.3618627 -2318.3996 0 1557688 -2318.3996 -2318.3996 -0.300193 0.11402105 -0.18927406 -0.825326 -2318.3996 0 Loop time of 0.763072 on 1 procs for 442 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.33802313 -2318.39955771 -2318.39955771 Force two-norm initial, final = 15.7692 0.00105266 Force max component initial, final = 14.2966 0.000891031 Final line search alpha, max atom move = 1 0.000891031 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48434 | 0.48434 | 0.48434 | 0.0 | 63.47 Neigh | 0.18902 | 0.18902 | 0.18902 | 0.0 | 24.77 Comm | 0.033271 | 0.033271 | 0.033271 | 0.0 | 4.36 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.05 Other | | 0.05599 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 210 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557688 -2319.2297 -2319.2297 -3873.3037 -746.55912 97.508621 -10970.86 -2319.2297 0 1557700 -2319.2699 -2319.2699 514.40612 1758.0284 287.72786 -502.53787 -2319.2699 0 1557800 -2319.2783 -2319.2783 -11.167126 -110.24988 171.47384 -94.725333 -2319.2783 0 1557900 -2319.2787 -2319.2787 -34.433998 -16.233709 -32.320479 -54.747804 -2319.2787 0 1558000 -2319.2787 -2319.2787 -5.0586888 -6.7288296 -5.3370515 -3.1101853 -2319.2787 0 1558100 -2319.2787 -2319.2787 -1.2980244 3.216203 -3.7507015 -3.3595747 -2319.2787 0 1558200 -2319.2787 -2319.2787 -0.0048727058 -0.061389197 0.070319439 -0.02354836 -2319.2787 0 1558300 -2319.2787 -2319.2787 -0.052361027 -0.13512597 0.00087186891 -0.022828982 -2319.2787 0 1558400 -2319.2787 -2319.2787 0.010637348 0.011261849 0.011341188 0.0093090071 -2319.2787 0 1558500 -2319.2787 -2319.2787 -0.00020316399 -0.00052533587 -5.9842706e-05 -2.4313389e-05 -2319.2787 0 1558600 -2319.2787 -2319.2787 -0.00040975071 -0.00019566166 -0.00060522737 -0.00042836309 -2319.2787 0 1558623 -2319.2787 -2319.2787 -1.1854281e-05 -0.00026683359 7.3650729e-05 0.00015762002 -2319.2787 0 Loop time of 1.4247 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.2296743 -2319.27871932 -2319.27871932 Force two-norm initial, final = 12.3965 3.8807e-07 Force max component initial, final = 11.8484 2.88098e-07 Final line search alpha, max atom move = 1 2.88098e-07 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0313 | 1.0313 | 1.0313 | 0.0 | 72.39 Neigh | 0.21645 | 0.21645 | 0.21645 | 0.0 | 15.19 Comm | 0.058003 | 0.058003 | 0.058003 | 0.0 | 4.07 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.06 Other | | 0.1179 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 240 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558623 -2318.2277 -2318.2277 4828.9319 -3294.5705 3844.1925 13937.174 -2318.2277 0 1558700 -2318.2943 -2318.2943 -45.592867 147.68049 8.8558029 -293.3149 -2318.2943 0 1558800 -2318.2959 -2318.2959 -20.403307 -96.198063 85.122301 -50.134158 -2318.2959 0 1558900 -2318.2959 -2318.2959 8.7373913 2.626038 8.095813 15.490323 -2318.2959 0 1559000 -2318.2959 -2318.2959 -4.4015153 -1.5625727 -2.5237024 -9.1182707 -2318.2959 0 1559100 -2318.2959 -2318.2959 -3.1664624 -10.458905 8.8889258 -7.9294082 -2318.2959 0 1559200 -2318.2959 -2318.2959 0.54934249 0.59779894 0.51244037 0.53778815 -2318.2959 0 1559300 -2318.2959 -2318.2959 -0.59287256 0.0097772305 -0.7103715 -1.0780234 -2318.2959 0 1559400 -2318.2959 -2318.2959 0.086597017 0.040650018 0.10439111 0.11474992 -2318.2959 0 1559500 -2318.2959 -2318.2959 6.8824847e-07 -4.376404e-05 1.3732437e-05 3.2096348e-05 -2318.2959 0 1559600 -2318.2959 -2318.2959 -1.270894e-05 -1.643095e-05 -1.1875898e-05 -9.8199719e-06 -2318.2959 0 1559687 -2318.2959 -2318.2959 7.5925431e-08 7.4207512e-08 8.9010526e-08 6.4558256e-08 -2318.2959 0 Loop time of 1.59892 on 1 procs for 1064 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.2277471 -2318.29590866 -2318.29590866 Force two-norm initial, final = 16.6374 1.58378e-10 Force max component initial, final = 15.0479 9.61227e-11 Final line search alpha, max atom move = 1 9.61227e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1669 | 1.1669 | 1.1669 | 0.0 | 72.98 Neigh | 0.2354 | 0.2354 | 0.2354 | 0.0 | 14.72 Comm | 0.063634 | 0.063634 | 0.063634 | 0.0 | 3.98 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.05 Other | | 0.1319 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 261 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559687 -2317.2141 -2317.2141 4975.5629 -2904.8334 3483.501 14348.021 -2317.2141 0 1559700 -2317.2724 -2317.2724 1236.5023 340.52437 2107.6892 1261.2932 -2317.2724 0 1559800 -2317.2856 -2317.2856 275.44923 56.04553 640.82724 129.47491 -2317.2856 0 1559900 -2317.2861 -2317.2861 -1.9021349 47.49572 -66.653949 13.451824 -2317.2861 0 1560000 -2317.2861 -2317.2861 14.555597 12.121587 31.533897 0.011308291 -2317.2861 0 1560100 -2317.2861 -2317.2861 1.0588253 0.85721988 1.3180286 1.0012274 -2317.2861 0 1560176 -2317.2861 -2317.2861 0.1494942 0.16091723 -0.027753475 0.31531885 -2317.2861 0 Loop time of 0.8607 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.21410472 -2317.28609817 -2317.28609817 Force two-norm initial, final = 16.9099 0.000494016 Force max component initial, final = 15.4961 0.000340531 Final line search alpha, max atom move = 1 0.000340531 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5363 | 0.5363 | 0.5363 | 0.0 | 62.31 Neigh | 0.22499 | 0.22499 | 0.22499 | 0.0 | 26.14 Comm | 0.037539 | 0.037539 | 0.037539 | 0.0 | 4.36 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.05 Other | | 0.06138 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 Neighbor list builds = 249 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560176 -2316.2947 -2316.2947 4525.2023 -2515.8947 2909.2679 13182.234 -2316.2947 0 1560200 -2316.3489 -2316.3489 -994.79494 -2970.3186 -1242.4919 1228.4257 -2316.3489 0 1560300 -2316.3558 -2316.3558 -95.865648 -314.40839 298.52985 -271.7184 -2316.3558 0 1560400 -2316.3558 -2316.3558 78.008361 105.24061 33.739544 95.044933 -2316.3558 0 1560500 -2316.3559 -2316.3559 -25.965693 -20.526528 -35.341904 -22.028647 -2316.3559 0 1560600 -2316.3559 -2316.3559 -0.94279823 0.0020130876 0.83659414 -3.6670019 -2316.3559 0 1560700 -2316.3559 -2316.3559 0.84073773 4.3138668 1.0174738 -2.8091274 -2316.3559 0 1560800 -2316.3559 -2316.3559 0.38749044 0.4218621 0.69607274 0.044536466 -2316.3559 0 1560900 -2316.3559 -2316.3559 1.3573505 0.95600414 0.38956444 2.7264829 -2316.3559 0 1561000 -2316.3559 -2316.3559 -1.9181389e-05 -0.00048771982 0.00043216268 -1.9870252e-06 -2316.3559 0 1561100 -2316.3559 -2316.3559 -1.2498099e-07 -1.0080114e-06 -6.6322369e-07 1.2962921e-06 -2316.3559 0 1561140 -2316.3559 -2316.3559 1.5649643e-06 -1.3163099e-07 7.1764685e-07 4.1088772e-06 -2316.3559 0 Loop time of 1.44309 on 1 procs for 964 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.29470482 -2316.35585712 -2316.35585712 Force two-norm initial, final = 15.4456 4.5286e-09 Force max component initial, final = 14.2415 4.43889e-09 Final line search alpha, max atom move = 1 4.43889e-09 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0595 | 1.0595 | 1.0595 | 0.0 | 73.42 Neigh | 0.20634 | 0.20634 | 0.20634 | 0.0 | 14.30 Comm | 0.056934 | 0.056934 | 0.056934 | 0.0 | 3.95 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.05 Other | | 0.1193 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59707 ave 59707 max 59707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59707 Ave neighs/atom = 514.716 Neighbor list builds = 227 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561140 -2315.5208 -2315.5208 3888.0778 -2054.5538 2335.5944 11383.193 -2315.5208 0 1561200 -2315.5643 -2315.5643 -956.10203 -1872.3666 -517.1044 -478.83512 -2315.5643 0 1561300 -2315.5654 -2315.5654 -133.37422 -207.45008 -234.66801 41.995445 -2315.5654 0 1561400 -2315.5654 -2315.5654 -1.7398206 -6.0391342 -1.9734058 2.7930782 -2315.5654 0 1561500 -2315.5654 -2315.5654 -0.91234164 5.9641327 -6.9008096 -1.800348 -2315.5654 0 1561600 -2315.5654 -2315.5654 0.1095889 0.89406177 -0.060182205 -0.50511287 -2315.5654 0 1561700 -2315.5654 -2315.5654 0.022575972 -0.035525906 0.074636625 0.028617197 -2315.5654 0 1561800 -2315.5654 -2315.5654 0.00043103501 -6.4479643e-05 -0.00072149023 0.0020790749 -2315.5654 0 1561827 -2315.5654 -2315.5654 -6.6220876e-05 -0.00028558449 -0.00022694145 0.00031386331 -2315.5654 0 Loop time of 1.07681 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 = -2315.52080661 -2315.56544667 -2315.56544667 Force two-norm initial, final = 13.2622 5.52289e-07 Force max component initial, final = 12.3015 3.39175e-07 Final line search alpha, max atom move = 1 3.39175e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75479 | 0.75479 | 0.75479 | 0.0 | 70.09 Neigh | 0.19204 | 0.19204 | 0.19204 | 0.0 | 17.83 Comm | 0.043827 | 0.043827 | 0.043827 | 0.0 | 4.07 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.06 Other | | 0.08542 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 213 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561827 -2314.9199 -2314.9199 3127.5462 -1488.4089 1832.2073 9038.8404 -2314.9199 0 1561900 -2314.9472 -2314.9472 91.942446 41.010317 147.06051 87.756515 -2314.9472 0 1562000 -2314.9476 -2314.9476 5.7541412 -14.942665 12.391883 19.813206 -2314.9476 0 1562100 -2314.9477 -2314.9477 -1.9287636 -1.610412 -2.4863583 -1.6895205 -2314.9477 0 1562200 -2314.9477 -2314.9477 -32.75402 -13.312099 -24.897155 -60.052806 -2314.9477 0 1562300 -2314.9477 -2314.9477 -0.025511077 0.027460573 -0.037379846 -0.066613958 -2314.9477 0 1562334 -2314.9477 -2314.9477 -0.029707124 -0.10555281 -0.020020221 0.036451656 -2314.9477 0 Loop time of 0.860191 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 = -2314.91989333 -2314.94766521 -2314.94766521 Force two-norm initial, final = 10.4887 0.000123067 Force max component initial, final = 9.77057 0.000114127 Final line search alpha, max atom move = 1 0.000114127 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55834 | 0.55834 | 0.55834 | 0.0 | 64.91 Neigh | 0.20117 | 0.20117 | 0.20117 | 0.0 | 23.39 Comm | 0.036631 | 0.036631 | 0.036631 | 0.0 | 4.26 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.05 Other | | 0.06353 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 223 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562334 -2314.5039 -2314.5039 2114.2475 -1117.1637 1237.0465 6222.8598 -2314.5039 0 1562400 -2314.517 -2314.517 26.492167 51.179473 24.980761 3.3162692 -2314.517 0 1562500 -2314.5174 -2314.5174 -45.824013 -15.760805 -106.72477 -14.986462 -2314.5174 0 1562600 -2314.5174 -2314.5174 -2.8061615 -0.36446147 -2.1145405 -5.9394826 -2314.5174 0 1562700 -2314.5174 -2314.5174 -9.2957662 4.5186976 -10.022044 -22.383953 -2314.5174 0 1562800 -2314.5174 -2314.5174 -0.40748776 -0.65870559 -0.0066801469 -0.55707753 -2314.5174 0 1562900 -2314.5174 -2314.5174 -0.20793092 -0.14370418 -0.027695099 -0.45239348 -2314.5174 0 1563000 -2314.5174 -2314.5174 -0.15580015 -0.24897785 -0.21544317 -0.0029794237 -2314.5174 0 1563100 -2314.5174 -2314.5174 0.00826206 -0.0024815224 -0.0030762147 0.030343917 -2314.5174 0 1563200 -2314.5174 -2314.5174 0.00011174922 0.0041403019 -0.00077181902 -0.0030332352 -2314.5174 0 1563300 -2314.5174 -2314.5174 0.00015713679 0.00034798858 0.00012137979 2.0419921e-06 -2314.5174 0 1563386 -2314.5174 -2314.5174 7.9541535e-06 1.6649667e-05 -1.9592636e-05 2.680543e-05 -2314.5174 0 Loop time of 1.53341 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.50393049 -2314.5173788 -2314.5173788 Force two-norm initial, final = 7.23475 1.14847e-07 Force max component initial, final = 6.72804 2.89812e-08 Final line search alpha, max atom move = 1 2.89812e-08 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1847 | 1.1847 | 1.1847 | 0.0 | 77.26 Neigh | 0.15834 | 0.15834 | 0.15834 | 0.0 | 10.33 Comm | 0.05828 | 0.05828 | 0.05828 | 0.0 | 3.80 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.06 Other | | 0.131 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59691 ave 59691 max 59691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59691 Ave neighs/atom = 514.578 Neighbor list builds = 175 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563386 -2314.2778 -2314.2778 1179.8957 -535.13106 652.79957 3422.0187 -2314.2778 0 1563400 -2314.2812 -2314.2812 285.55929 527.81843 651.81194 -322.95249 -2314.2812 0 1563500 -2314.2819 -2314.2819 -186.66824 -143.14344 -284.50935 -132.35192 -2314.2819 0 1563600 -2314.2819 -2314.2819 3.5108921 9.4738399 -0.87802067 1.9368571 -2314.2819 0 1563700 -2314.2819 -2314.2819 -1.2468661 -0.29283396 -2.0305569 -1.4172076 -2314.2819 0 1563800 -2314.2819 -2314.2819 0.85306241 -0.84178795 0.51626978 2.8847054 -2314.2819 0 1563900 -2314.2819 -2314.2819 0.0021894468 -0.0075842932 0.0018120817 0.012340552 -2314.2819 0 1563960 -2314.2819 -2314.2819 -0.082112594 -0.094880735 -0.086659271 -0.064797777 -2314.2819 0 Loop time of 0.884369 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 = -2314.27784604 -2314.28194732 -2314.28194732 Force two-norm initial, final = 3.95813 0.000156345 Force max component initial, final = 3.70037 0.000102608 Final line search alpha, max atom move = 1 0.000102608 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6299 | 0.6299 | 0.6299 | 0.0 | 71.23 Neigh | 0.14565 | 0.14565 | 0.14565 | 0.0 | 16.47 Comm | 0.03622 | 0.03622 | 0.03622 | 0.0 | 4.10 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.06 Other | | 0.07196 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 Neighbor list builds = 160 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 : 1563960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563960 -2314.2422 -2314.2422 199.93726 -97.650433 112.02271 585.43952 -2314.2422 0 1564000 -2314.2424 -2314.2424 -14.715467 -29.302823 -0.61147973 -14.232098 -2314.2424 0 1564100 -2314.2424 -2314.2424 -0.54756277 1.6771567 -0.96993629 -2.3499088 -2314.2424 0 1564200 -2314.2424 -2314.2424 0.50170945 0.86337681 -1.2617221 1.9034737 -2314.2424 0 1564300 -2314.2424 -2314.2424 0.10785298 -0.18672248 0.036613856 0.47366758 -2314.2424 0 1564400 -2314.2424 -2314.2424 0.0046631773 -0.0064447911 0.011225452 0.0092088713 -2314.2424 0 1564473 -2314.2424 -2314.2424 -0.00027090659 4.390753e-06 0.0010003662 -0.0018174768 -2314.2424 0 Loop time of 0.721065 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.24223651 -2314.24236144 -2314.24236144 Force two-norm initial, final = 0.67911 2.40849e-06 Force max component initial, final = 0.633112 1.96547e-06 Final line search alpha, max atom move = 1 1.96547e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57295 | 0.57295 | 0.57295 | 0.0 | 79.46 Neigh | 0.056644 | 0.056644 | 0.056644 | 0.0 | 7.86 Comm | 0.026939 | 0.026939 | 0.026939 | 0.0 | 3.74 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.06 Other | | 0.06398 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1564473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564473 -2314.3972 -2314.3972 -776.05941 342.97458 -427.96047 -2243.1923 -2314.3972 0 1564500 -2314.3988 -2314.3988 2.7513882 -85.018681 24.540411 68.732435 -2314.3988 0 1564600 -2314.399 -2314.399 -14.86745 2.5609644 -20.893472 -26.269843 -2314.399 0 1564700 -2314.399 -2314.399 -0.93964686 -1.1916567 -1.1115595 -0.5157244 -2314.399 0 1564800 -2314.399 -2314.399 -0.22129039 -0.11768173 -0.36520427 -0.18098518 -2314.399 0 1564900 -2314.399 -2314.399 -0.019401497 -0.076367199 0.020527526 -0.0023648191 -2314.399 0 1565000 -2314.399 -2314.399 -0.00062049849 -0.0003349487 -0.00075054862 -0.00077599815 -2314.399 0 1565087 -2314.399 -2314.399 5.424961e-06 5.7593407e-06 5.6911069e-06 4.8244353e-06 -2314.399 0 Loop time of 0.918893 on 1 procs for 614 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.39724657 -2314.39898402 -2314.39898402 Force two-norm initial, final = 2.5872 1.64597e-08 Force max component initial, final = 2.42589 6.22801e-09 Final line search alpha, max atom move = 1 6.22801e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69045 | 0.69045 | 0.69045 | 0.0 | 75.14 Neigh | 0.11465 | 0.11465 | 0.11465 | 0.0 | 12.48 Comm | 0.03589 | 0.03589 | 0.03589 | 0.0 | 3.91 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.06 Other | | 0.07728 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565087 -2314.7425 -2314.7425 -1545.2053 941.57621 -852.34999 -4724.8422 -2314.7425 0 1565100 -2314.7494 -2314.7494 567.97471 171.63717 972.57997 559.70699 -2314.7494 0 1565200 -2314.7509 -2314.7509 -8.4104047 -11.445498 -29.812433 16.026717 -2314.7509 0 1565300 -2314.7509 -2314.7509 3.6062263 0.14464511 5.2947788 5.3792551 -2314.7509 0 1565400 -2314.7509 -2314.7509 1.472792 3.3032251 -1.6535965 2.7687475 -2314.7509 0 1565500 -2314.7509 -2314.7509 -0.22855366 -0.13423937 -0.35043042 -0.20099118 -2314.7509 0 1565600 -2314.7509 -2314.7509 0.13202418 0.20419457 0.051266169 0.1406118 -2314.7509 0 1565700 -2314.7509 -2314.7509 0.026219759 0.031210306 -0.0065292316 0.053978204 -2314.7509 0 1565800 -2314.7509 -2314.7509 -0.020625444 -0.010572733 -0.027363755 -0.023939843 -2314.7509 0 1565900 -2314.7509 -2314.7509 0.0037894001 0.00033647065 0.0093397417 0.0016919879 -2314.7509 0 1566000 -2314.7509 -2314.7509 0.0026551972 0.0059822783 0.00044971789 0.0015335954 -2314.7509 0 1566100 -2314.7509 -2314.7509 0.00035595972 0.00062332945 0.00016504415 0.00027950557 -2314.7509 0 1566200 -2314.7509 -2314.7509 1.016793e-05 1.2266161e-05 8.4100786e-06 9.827551e-06 -2314.7509 0 1566300 -2314.7509 -2314.7509 5.1104548e-08 1.3435655e-07 3.3609533e-07 -3.1713823e-07 -2314.7509 0 1566315 -2314.7509 -2314.7509 1.0404852e-07 1.967492e-07 5.9990257e-08 5.5406104e-08 -2314.7509 0 Loop time of 1.75195 on 1 procs for 1228 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.74248637 -2314.75091459 -2314.75091459 Force two-norm initial, final = 5.49871 2.46723e-10 Force max component initial, final = 5.10937 2.12732e-10 Final line search alpha, max atom move = 1 2.12732e-10 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3735 | 1.3735 | 1.3735 | 0.0 | 78.40 Neigh | 0.16017 | 0.16017 | 0.16017 | 0.0 | 9.14 Comm | 0.065451 | 0.065451 | 0.065451 | 0.0 | 3.74 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.06 Other | | 0.1515 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 176 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566315 -2315.275 -2315.275 -2506.3754 1173.5845 -1380.5879 -7312.1227 -2315.275 0 1566400 -2315.2946 -2315.2946 -39.381169 -51.646308 -17.939709 -48.557491 -2315.2946 0 1566500 -2315.2951 -2315.2951 -32.016016 -12.953481 -37.221147 -45.873419 -2315.2951 0 1566600 -2315.2951 -2315.2951 3.69808 7.176486 -7.4803698 11.398124 -2315.2951 0 1566700 -2315.2951 -2315.2951 -0.19648036 -1.3761531 -0.35502616 1.1417382 -2315.2951 0 1566800 -2315.2951 -2315.2951 -0.088313232 -0.10636896 -0.042702828 -0.11586791 -2315.2951 0 1566900 -2315.2951 -2315.2951 -0.0070379712 -0.0070986023 -0.0097496631 -0.0042656481 -2315.2951 0 1567000 -2315.2951 -2315.2951 -6.9950513e-05 2.5576311e-06 -6.4235238e-05 -0.00014817393 -2315.2951 0 1567100 -2315.2951 -2315.2951 -1.0240855e-08 1.5681462e-07 8.294038e-08 -2.7047757e-07 -2315.2951 0 1567121 -2315.2951 -2315.2951 -2.179571e-07 -2.088964e-07 -2.5408499e-07 -1.9088991e-07 -2315.2951 0 Loop time of 1.19283 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.27496418 -2315.29507368 -2315.29507368 Force two-norm initial, final = 8.46046 4.85113e-10 Force max component initial, final = 7.90632 2.74687e-10 Final line search alpha, max atom move = 1 2.74687e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90227 | 0.90227 | 0.90227 | 0.0 | 75.64 Neigh | 0.14405 | 0.14405 | 0.14405 | 0.0 | 12.08 Comm | 0.045746 | 0.045746 | 0.045746 | 0.0 | 3.84 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.06 Other | | 0.09991 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 158 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567121 -2315.9837 -2315.9837 -3208.7388 1647.8775 -1900.5578 -9373.5361 -2315.9837 0 1567200 -2316.018 -2316.018 655.71023 -392.57207 1602.7518 756.95098 -2316.018 0 1567300 -2316.0186 -2316.0186 -1.1375328 13.613515 -6.7670582 -10.259055 -2316.0186 0 1567400 -2316.0186 -2316.0186 4.6133032 9.9182986 7.9441321 -4.0225211 -2316.0186 0 1567500 -2316.0186 -2316.0186 0.12376038 0.00080571972 0.089234495 0.28124092 -2316.0186 0 1567600 -2316.0186 -2316.0186 -0.0093338079 -0.00093540534 0.062171559 -0.089237578 -2316.0186 0 1567700 -2316.0186 -2316.0186 0.0038495502 0.0067321735 0.0084528849 -0.0036364079 -2316.0186 0 1567790 -2316.0186 -2316.0186 0.0001707351 0.0002067737 0.00015306375 0.00015236785 -2316.0186 0 Loop time of 1.03835 on 1 procs for 669 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 = -2315.98366779 -2316.0185995 -2316.0185995 Force two-norm initial, final = 10.912 4.45851e-07 Force max component initial, final = 10.1334 2.2347e-07 Final line search alpha, max atom move = 1 2.2347e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74786 | 0.74786 | 0.74786 | 0.0 | 72.02 Neigh | 0.16554 | 0.16554 | 0.16554 | 0.0 | 15.94 Comm | 0.04111 | 0.04111 | 0.04111 | 0.0 | 3.96 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.06 Other | | 0.08314 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 182 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567790 -2316.8473 -2316.8473 -3863.845 2010.1703 -2393.4589 -11208.246 -2316.8473 0 1567800 -2316.8864 -2316.8864 -1714.3123 1101.7531 -6618.8203 374.13033 -2316.8864 0 1567900 -2316.8978 -2316.8978 -186.12126 298.50464 -367.76194 -489.10648 -2316.8978 0 1568000 -2316.898 -2316.898 -17.26986 26.129163 -64.872896 -13.065847 -2316.898 0 1568100 -2316.898 -2316.898 0.83036885 -0.70457359 -1.4896262 4.6853064 -2316.898 0 1568200 -2316.898 -2316.898 -0.8698177 -0.92638161 -0.91730709 -0.7657644 -2316.898 0 1568300 -2316.898 -2316.898 0.48307086 0.54056935 0.81490167 0.09374155 -2316.898 0 1568340 -2316.898 -2316.898 -0.12556554 0.70757105 0.02041656 -1.1046842 -2316.898 0 Loop time of 0.919741 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.84730422 -2316.89802265 -2316.89802265 Force two-norm initial, final = 13.0811 0.00142209 Force max component initial, final = 12.1139 0.00119399 Final line search alpha, max atom move = 1 0.00119399 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61511 | 0.61511 | 0.61511 | 0.0 | 66.88 Neigh | 0.19744 | 0.19744 | 0.19744 | 0.0 | 21.47 Comm | 0.038143 | 0.038143 | 0.038143 | 0.0 | 4.15 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.05 Other | | 0.06847 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 217 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568340 -2317.8246 -2317.8246 -4385.902 2356.5009 -2878.3217 -12635.885 -2317.8246 0 1568400 -2317.8861 -2317.8861 35.14264 195.20731 -39.170249 -50.609143 -2317.8861 0 1568500 -2317.8881 -2317.8881 7.0067908 -37.681832 42.761021 15.941183 -2317.8881 0 1568600 -2317.8881 -2317.8881 -7.9753703 -47.243837 25.217802 -1.9000758 -2317.8881 0 1568700 -2317.8881 -2317.8881 -1.3761368 -2.0745105 -0.85291775 -1.2009823 -2317.8881 0 1568800 -2317.8881 -2317.8881 0.046058753 0.043740499 0.013957069 0.080478691 -2317.8881 0 1568900 -2317.8881 -2317.8881 -0.0036781696 -0.029800544 -0.010971222 0.029737257 -2317.8881 0 1569000 -2317.8881 -2317.8881 0.0035860003 -0.013099424 0.013715518 0.010141907 -2317.8881 0 1569100 -2317.8881 -2317.8881 -0.0021875811 -0.0025207754 -0.0048914448 0.00084947691 -2317.8881 0 1569183 -2317.8881 -2317.8881 1.8532441e-09 1.7928263e-08 3.7481726e-08 -4.9850257e-08 -2317.8881 0 Loop time of 1.29527 on 1 procs for 843 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.8246256 -2317.88814304 -2317.88814304 Force two-norm initial, final = 14.7868 5.34641e-10 Force max component initial, final = 13.653 1.42286e-10 Final line search alpha, max atom move = 1 1.42286e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94146 | 0.94146 | 0.94146 | 0.0 | 72.68 Neigh | 0.1957 | 0.1957 | 0.1957 | 0.0 | 15.11 Comm | 0.051475 | 0.051475 | 0.051475 | 0.0 | 3.97 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.06 Other | | 0.1057 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 214 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569183 -2318.8369 -2318.8369 -4368.0953 2829.7897 -3235.1586 -12698.917 -2318.8369 0 1569200 -2318.8943 -2318.8943 -172.11421 -77.704966 -54.341381 -384.29628 -2318.8943 0 1569300 -2318.9026 -2318.9026 -504.49216 -202.63977 -1130.3416 -180.49507 -2318.9026 0 1569400 -2318.9027 -2318.9027 15.309406 38.4177 35.330493 -27.819976 -2318.9027 0 1569500 -2318.9027 -2318.9027 -2.6332922 1.1225022 -6.0613682 -2.9610105 -2318.9027 0 1569600 -2318.9027 -2318.9027 -0.088993496 -0.10239142 -0.27369105 0.10910198 -2318.9027 0 1569691 -2318.9027 -2318.9027 -0.24257592 -0.079167358 -0.28630553 -0.36225487 -2318.9027 0 Loop time of 0.870325 on 1 procs for 508 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.83685945 -2318.90267057 -2318.90267057 Force two-norm initial, final = 15.0471 0.000512807 Force max component initial, final = 13.7168 0.000391317 Final line search alpha, max atom move = 1 0.000391317 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.569 | 0.569 | 0.569 | 0.0 | 65.38 Neigh | 0.19932 | 0.19932 | 0.19932 | 0.0 | 22.90 Comm | 0.036906 | 0.036906 | 0.036906 | 0.0 | 4.24 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.05 Other | | 0.06457 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 218 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569691 -2319.751 -2319.751 -3939.982 3097.0707 -3508.0727 -11408.944 -2319.751 0 1569700 -2319.7894 -2319.7894 -4825.0605 581.53162 -9497.3208 -5559.3923 -2319.7894 0 1569800 -2319.803 -2319.803 -36.647377 -200.66035 163.07154 -72.35332 -2319.803 0 1569900 -2319.8036 -2319.8036 -27.597472 -39.168832 -1.7431333 -41.880451 -2319.8036 0 1570000 -2319.8036 -2319.8036 1.285139 1.96833 -1.7407877 3.6278748 -2319.8036 0 1570100 -2319.8036 -2319.8036 -2.3500119 -1.7478829 -2.4496181 -2.8525348 -2319.8036 0 1570200 -2319.8036 -2319.8036 0.099483021 0.098490896 0.037597075 0.16236109 -2319.8036 0 1570300 -2319.8036 -2319.8036 0.082602449 -0.067626351 0.15043509 0.16499861 -2319.8036 0 1570400 -2319.8036 -2319.8036 2.2367051e-05 0.0026493113 -0.00065397415 -0.001928236 -2319.8036 0 1570478 -2319.8036 -2319.8036 -4.976193e-07 -4.5607655e-07 -6.6745643e-07 -3.6932492e-07 -2319.8036 0 Loop time of 1.17305 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.75095493 -2319.80358761 -2319.80358761 Force two-norm initial, final = 13.8083 1.27291e-09 Force max component initial, final = 12.3197 7.20635e-10 Final line search alpha, max atom move = 1 7.20635e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88065 | 0.88065 | 0.88065 | 0.0 | 75.07 Neigh | 0.14709 | 0.14709 | 0.14709 | 0.0 | 12.54 Comm | 0.045806 | 0.045806 | 0.045806 | 0.0 | 3.90 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.06 Other | | 0.09867 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570478 -2320.377 -2320.377 -2587.4342 3338.3361 -3523.8806 -7576.7582 -2320.377 0 1570500 -2320.3986 -2320.3986 -53.984119 -1351.2724 460.79949 728.52052 -2320.3986 0 1570600 -2320.4009 -2320.4009 -143.4854 -233.3973 -30.319342 -166.73956 -2320.4009 0 1570700 -2320.401 -2320.401 -13.495294 -10.57163 -12.451839 -17.462412 -2320.401 0 1570800 -2320.401 -2320.401 -0.42272467 0.43244819 -0.72069469 -0.97992752 -2320.401 0 1570900 -2320.401 -2320.401 0.51160688 -0.68747246 1.846176 0.37611711 -2320.401 0 1571000 -2320.401 -2320.401 -0.1013609 0.57241106 -0.40090121 -0.47559254 -2320.401 0 1571100 -2320.401 -2320.401 -0.51030504 -1.8719928 0.27961633 0.061461346 -2320.401 0 1571198 -2320.401 -2320.401 0.031796817 -0.076554048 0.0083266376 0.16361786 -2320.401 0 Loop time of 1.08747 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.3770435 -2320.40104127 -2320.40104127 Force two-norm initial, final = 10.0261 0.000289444 Force max component initial, final = 8.17943 0.000176642 Final line search alpha, max atom move = 1 0.000176642 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80656 | 0.80656 | 0.80656 | 0.0 | 74.17 Neigh | 0.14698 | 0.14698 | 0.14698 | 0.0 | 13.52 Comm | 0.042758 | 0.042758 | 0.042758 | 0.0 | 3.93 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.06 Other | | 0.09043 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 162 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 : 1571198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571198 -2320.496 -2320.496 -375.59772 3446.7424 -3189.8917 -1383.6438 -2320.496 0 1571200 -2320.4965 -2320.4965 -237.12157 -162.83541 -336.02934 -212.49996 -2320.4965 0 1571300 -2320.4973 -2320.4973 0.59794435 -12.715544 13.430977 1.0784 -2320.4973 0 1571400 -2320.4973 -2320.4973 -7.1731795 -3.8410111 -6.590485 -11.088042 -2320.4973 0 1571500 -2320.4973 -2320.4973 0.081004048 -1.579779 -0.036279724 1.8590709 -2320.4973 0 1571600 -2320.4973 -2320.4973 0.00039164858 0.013282039 -0.018021244 0.0059141511 -2320.4973 0 1571689 -2320.4973 -2320.4973 -0.00020687419 -0.0021990162 0.001135067 0.0004433267 -2320.4973 0 Loop time of 0.740252 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.49595355 -2320.49728738 -2320.49728738 Force two-norm initial, final = 5.30419 5.49674e-06 Force max component initial, final = 3.72028 2.37309e-06 Final line search alpha, max atom move = 1 2.37309e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57378 | 0.57378 | 0.57378 | 0.0 | 77.51 Neigh | 0.077983 | 0.077983 | 0.077983 | 0.0 | 10.53 Comm | 0.027191 | 0.027191 | 0.027191 | 0.0 | 3.67 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.06 Other | | 0.0608 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571689 -2319.9633 -2319.9633 2471.0187 3213.5518 -2523.3925 6722.8969 -2319.9633 0 1571700 -2319.9771 -2319.9771 -810.46443 -605.89021 -1301.9676 -523.53552 -2319.9771 0 1571800 -2319.9803 -2319.9803 -125.32236 -84.636699 -153.1895 -138.14088 -2319.9803 0 1571900 -2319.9804 -2319.9804 12.480408 27.076143 -18.412187 28.77727 -2319.9804 0 1572000 -2319.9805 -2319.9805 5.253885 4.3305701 3.4912397 7.9398452 -2319.9805 0 1572100 -2319.9805 -2319.9805 1.3062867 2.4103781 1.7878283 -0.27934624 -2319.9805 0 1572200 -2319.9805 -2319.9805 -1.6735973 0.29364478 -2.7231051 -2.5913317 -2319.9805 0 1572300 -2319.9805 -2319.9805 0.14086078 -0.16603592 0.1152897 0.47332857 -2319.9805 0 1572400 -2319.9805 -2319.9805 -0.18083777 -0.1298278 -0.16800565 -0.24467987 -2319.9805 0 1572500 -2319.9805 -2319.9805 0.0031414868 0.0045417411 0.007356296 -0.0024735766 -2319.9805 0 1572600 -2319.9805 -2319.9805 3.1178628e-05 1.394387e-05 -0.00032474258 0.00040433459 -2319.9805 0 1572700 -2319.9805 -2319.9805 3.4038699e-07 5.279562e-07 -3.1431499e-08 5.2463628e-07 -2319.9805 0 1572717 -2319.9805 -2319.9805 7.7515769e-08 5.2898402e-08 1.8488094e-07 -5.2320394e-09 -2319.9805 0 Loop time of 1.50219 on 1 procs for 1028 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.96328726 -2319.98045201 -2319.98045201 Force two-norm initial, final = 8.77526 2.54048e-10 Force max component initial, final = 7.25625 1.996e-10 Final line search alpha, max atom move = 1 1.996e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.152 | 1.152 | 1.152 | 0.0 | 76.69 Neigh | 0.16393 | 0.16393 | 0.16393 | 0.0 | 10.91 Comm | 0.05806 | 0.05806 | 0.05806 | 0.0 | 3.87 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.06 Other | | 0.1271 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 181 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572717 -2318.8186 -2318.8186 5329.954 2654.7405 -1708.1728 15043.294 -2318.8186 0 1572800 -2318.8972 -2318.8972 -1564.4027 -1592.3724 -588.93974 -2511.896 -2318.8972 0 1572900 -2318.8983 -2318.8983 -11.416276 -3.5590262 -27.990697 -2.6991058 -2318.8983 0 1573000 -2318.8983 -2318.8983 -2.4859581 2.2060439 -5.7706817 -3.8932365 -2318.8983 0 1573100 -2318.8984 -2318.8984 1.9353199 4.071138 1.1697348 0.56508684 -2318.8984 0 1573200 -2318.8984 -2318.8984 -0.18987078 0.080282189 -0.5525626 -0.097331918 -2318.8984 0 1573300 -2318.8984 -2318.8984 -0.15749276 -0.37051796 0.13196732 -0.23392764 -2318.8984 0 1573400 -2318.8984 -2318.8984 -0.16434389 -0.17876271 0.059752623 -0.37402157 -2318.8984 0 1573418 -2318.8984 -2318.8984 -0.35657626 -0.28182476 -0.81427559 0.026371578 -2318.8984 0 Loop time of 1.12948 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.81860363 -2318.89835428 -2318.89835428 Force two-norm initial, final = 17.3067 0.00111052 Force max component initial, final = 16.2392 0.000879335 Final line search alpha, max atom move = 1 0.000879335 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7848 | 0.7848 | 0.7848 | 0.0 | 69.48 Neigh | 0.2107 | 0.2107 | 0.2107 | 0.0 | 18.65 Comm | 0.046199 | 0.046199 | 0.046199 | 0.0 | 4.09 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Other | | 0.08702 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 232 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573418 -2317.2779 -2317.2779 7389.4198 1705.4992 -919.04572 21381.806 -2317.2779 0 1573500 -2317.4289 -2317.4289 -758.38299 -227.94027 -1029.0611 -1018.1476 -2317.4289 0 1573600 -2317.4316 -2317.4316 1.1816994 4.697189 -7.9528257 6.8007351 -2317.4316 0 1573700 -2317.4316 -2317.4316 3.9914368 1.3616013 6.4086329 4.2040761 -2317.4316 0 1573800 -2317.4316 -2317.4316 -1.7613841 -5.2396861 -2.2780993 2.2336331 -2317.4316 0 1573900 -2317.4316 -2317.4316 -0.80284266 -0.96327622 -0.56991527 -0.87533651 -2317.4316 0 1574000 -2317.4316 -2317.4316 -0.046703518 -0.043875201 -0.020786767 -0.075448586 -2317.4316 0 1574100 -2317.4316 -2317.4316 -0.0022690365 -0.0062988187 -0.0071006606 0.0065923699 -2317.4316 0 1574165 -2317.4316 -2317.4316 -1.5915693e-05 -8.7121974e-05 7.2926271e-05 -3.3551376e-05 -2317.4316 0 Loop time of 1.18567 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.27788783 -2317.43163202 -2317.43163202 Force two-norm initial, final = 24.2037 1.548e-07 Force max component initial, final = 23.0889 9.41281e-08 Final line search alpha, max atom move = 1 9.41281e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8393 | 0.8393 | 0.8393 | 0.0 | 70.79 Neigh | 0.20512 | 0.20512 | 0.20512 | 0.0 | 17.30 Comm | 0.04741 | 0.04741 | 0.04741 | 0.0 | 4.00 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.05 Other | | 0.09306 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 226 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574165 -2315.5925 -2315.5925 8419.8931 622.51674 -226.23679 24863.399 -2315.5925 0 1574200 -2315.7795 -2315.7795 -2163.2104 -1493.0902 -1518.2316 -3478.3093 -2315.7795 0 1574300 -2315.7916 -2315.7916 -169.04278 -196.46558 -120.50177 -190.16098 -2315.7916 0 1574400 -2315.7919 -2315.7919 -109.46086 -110.78615 -141.83218 -75.764248 -2315.7919 0 1574500 -2315.792 -2315.792 -1.7336363 -4.2963198 -2.3329671 1.4283781 -2315.792 0 1574600 -2315.792 -2315.792 -0.90683079 -0.3185548 -1.2862083 -1.1157293 -2315.792 0 1574700 -2315.792 -2315.792 -0.059114147 0.10580369 -0.093929728 -0.1892164 -2315.792 0 1574800 -2315.792 -2315.792 -0.0019533914 -0.0016278757 -0.00099347463 -0.0032388239 -2315.792 0 1574838 -2315.792 -2315.792 -0.00041721422 -0.00041792407 -0.00084872807 1.5009468e-05 -2315.792 0 Loop time of 1.03454 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 = -2315.59254183 -2315.79195078 -2315.79195078 Force two-norm initial, final = 28.0342 2.01282e-06 Force max component initial, final = 26.8605 9.17345e-07 Final line search alpha, max atom move = 1 9.17345e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75459 | 0.75459 | 0.75459 | 0.0 | 72.94 Neigh | 0.15519 | 0.15519 | 0.15519 | 0.0 | 15.00 Comm | 0.040642 | 0.040642 | 0.040642 | 0.0 | 3.93 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.05 Other | | 0.0834 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 171 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574838 -2313.9431 -2313.9431 8595.5905 -179.9559 180.24219 25786.485 -2313.9431 0 1574900 -2314.146 -2314.146 -1585.7469 -222.26415 -2137.4111 -2397.5654 -2314.146 0 1575000 -2314.1509 -2314.1509 2.1944422 23.082695 21.434828 -37.934196 -2314.1509 0 1575100 -2314.151 -2314.151 9.2201546 45.710949 24.297625 -42.348111 -2314.151 0 1575200 -2314.151 -2314.151 7.3310027 10.217533 6.6182849 5.1571906 -2314.151 0 1575300 -2314.151 -2314.151 0.94824524 0.37809987 -1.9237817 4.3904176 -2314.151 0 1575400 -2314.151 -2314.151 0.3799441 0.052113564 0.77472967 0.31298906 -2314.151 0 1575500 -2314.151 -2314.151 -0.35681066 -0.33349642 -0.7679414 0.031005838 -2314.151 0 1575600 -2314.151 -2314.151 -0.0026033649 0.02458638 -0.01958103 -0.012815444 -2314.151 0 1575700 -2314.151 -2314.151 0.011344359 -0.0052553957 -0.014118474 0.053406945 -2314.151 0 1575800 -2314.151 -2314.151 0.0006861101 0.00065442562 0.00051724219 0.00088666249 -2314.151 0 1575900 -2314.151 -2314.151 -0.00030127105 -0.00029425659 -0.00030106133 -0.00030849522 -2314.151 0 1575984 -2314.151 -2314.151 -9.1936766e-08 -5.814823e-07 3.8076673e-09 3.0186434e-07 -2314.151 0 Loop time of 1.76282 on 1 procs for 1146 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.943057 -2314.15101818 -2314.15101818 Force two-norm initial, final = 29.0424 7.22397e-10 Force max component initial, final = 27.8722 6.28936e-10 Final line search alpha, max atom move = 1 6.28936e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2805 | 1.2805 | 1.2805 | 0.0 | 72.64 Neigh | 0.26665 | 0.26665 | 0.26665 | 0.0 | 15.13 Comm | 0.07038 | 0.07038 | 0.07038 | 0.0 | 3.99 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.06 Other | | 0.1441 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 293 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575984 -2312.4241 -2312.4241 8139.8151 -690.74663 328.77113 24781.421 -2312.4241 0 1576000 -2312.5878 -2312.5878 3616.8014 6292.5172 2338.3066 2219.5804 -2312.5878 0 1576100 -2312.6122 -2312.6122 -85.804246 -114.48384 -102.435 -40.493893 -2312.6122 0 1576200 -2312.6132 -2312.6132 -5.5492483 53.287645 -4.4922272 -65.443163 -2312.6132 0 1576300 -2312.6133 -2312.6133 -0.88369933 -3.4603784 -0.057329797 0.86661021 -2312.6133 0 1576400 -2312.6133 -2312.6133 -0.91368912 -4.0707764 -1.776632 3.106341 -2312.6133 0 1576500 -2312.6133 -2312.6133 1.5393799 1.5026998 3.413619 -0.29817905 -2312.6133 0 1576600 -2312.6133 -2312.6133 2.411699 0.18843556 3.4554611 3.5912004 -2312.6133 0 1576700 -2312.6133 -2312.6133 0.80576939 -0.1024795 1.2458714 1.2739163 -2312.6133 0 1576800 -2312.6133 -2312.6133 -0.0005790031 -0.0041093372 -0.00076276987 0.0031350978 -2312.6133 0 1576900 -2312.6133 -2312.6133 -1.2168267e-06 -2.5095572e-06 -3.9370786e-06 2.7961556e-06 -2312.6133 0 1577000 -2312.6133 -2312.6133 1.2509636e-07 -4.3277319e-08 2.7892971e-07 1.3963669e-07 -2312.6133 0 1577049 -2312.6133 -2312.6133 -5.2746051e-08 -1.0486274e-07 -4.1340297e-08 -1.2035113e-08 -2312.6133 0 Loop time of 1.62591 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.42412045 -2312.6132639 -2312.6132639 Force two-norm initial, final = 27.9018 1.34966e-10 Force max component initial, final = 26.8005 1.1348e-10 Final line search alpha, max atom move = 1 1.1348e-10 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1889 | 1.1889 | 1.1889 | 0.0 | 73.12 Neigh | 0.23785 | 0.23785 | 0.23785 | 0.0 | 14.63 Comm | 0.064575 | 0.064575 | 0.064575 | 0.0 | 3.97 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.06 Other | | 0.1335 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 263 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577049 -2311.0799 -2311.0799 7439.4491 -1005.8906 461.9746 22862.263 -2311.0799 0 1577100 -2311.2324 -2311.2324 14.160683 68.454712 -341.01912 315.04646 -2311.2324 0 1577200 -2311.2379 -2311.2379 15.53573 -2.3938593 40.474133 8.5269171 -2311.2379 0 1577300 -2311.238 -2311.238 -26.800681 53.296364 -153.10684 19.408428 -2311.238 0 1577400 -2311.238 -2311.238 1.3156236 1.2483456 1.4592849 1.2392405 -2311.238 0 1577500 -2311.238 -2311.238 -3.2592047 -3.5557406 1.6049065 -7.8267802 -2311.238 0 1577523 -2311.238 -2311.238 0.20410197 0.7057968 -0.88073001 0.78723913 -2311.238 0 Loop time of 0.868977 on 1 procs for 474 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 = -2311.07989246 -2311.23800859 -2311.23800859 Force two-norm initial, final = 25.7233 0.00155684 Force max component initial, final = 24.7384 0.000953443 Final line search alpha, max atom move = 1 0.000953443 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.528 | 0.528 | 0.528 | 0.0 | 60.76 Neigh | 0.24178 | 0.24178 | 0.24178 | 0.0 | 27.82 Comm | 0.038278 | 0.038278 | 0.038278 | 0.0 | 4.40 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.04 Other | | 0.06043 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 Neighbor list builds = 267 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577523 -2309.9295 -2309.9295 6363.024 -1187.2236 481.68556 19794.61 -2309.9295 0 1577600 -2310.0477 -2310.0477 146.57925 -86.441904 436.23286 89.946783 -2310.0477 0 1577700 -2310.0501 -2310.0501 7.2915495 0.55452717 21.531412 -0.21129011 -2310.0501 0 1577800 -2310.0501 -2310.0501 -21.056751 -6.0054851 -35.199776 -21.964992 -2310.0501 0 1577900 -2310.0501 -2310.0501 0.76471115 0.64216285 0.89315255 0.75881806 -2310.0501 0 1578000 -2310.0501 -2310.0501 -4.968154 -2.4013498 -4.7424972 -7.7606149 -2310.0501 0 1578100 -2310.0501 -2310.0501 -0.14296571 -0.87706321 0.60247913 -0.15431307 -2310.0501 0 1578200 -2310.0501 -2310.0501 -0.011508437 -0.062788908 -0.00076445092 0.029028047 -2310.0501 0 1578300 -2310.0501 -2310.0501 -0.0013606443 -0.0010066297 -0.0015837955 -0.0014915077 -2310.0501 0 1578400 -2310.0501 -2310.0501 -0.00099587382 -0.00051947537 -0.00098503991 -0.0014831062 -2310.0501 0 1578488 -2310.0501 -2310.0501 -4.7526233e-06 -6.6219432e-06 -3.8719405e-06 -3.7639861e-06 -2310.0501 0 Loop time of 1.45223 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.92945475 -2310.05007937 -2310.05007937 Force two-norm initial, final = 22.2982 1.13566e-08 Force max component initial, final = 21.4301 7.17278e-09 Final line search alpha, max atom move = 1 7.17278e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0732 | 1.0732 | 1.0732 | 0.0 | 73.90 Neigh | 0.20174 | 0.20174 | 0.20174 | 0.0 | 13.89 Comm | 0.056777 | 0.056777 | 0.056777 | 0.0 | 3.91 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.06 Other | | 0.1196 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 222 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578488 -2308.9666 -2308.9666 5318.6281 -1207.9861 405.66722 16758.203 -2308.9666 0 1578500 -2309.0368 -2309.0368 -68.434636 -290.74141 418.49445 -333.05694 -2309.0368 0 1578600 -2309.0532 -2309.0532 -290.41515 -406.39214 -204.37656 -260.47674 -2309.0532 0 1578700 -2309.0537 -2309.0537 2.6450788 3.7552221 10.692206 -6.512192 -2309.0537 0 1578800 -2309.0537 -2309.0537 -17.542177 -26.316083 2.3011571 -28.611604 -2309.0537 0 1578900 -2309.0537 -2309.0537 -17.048501 -24.597815 -6.1623002 -20.385386 -2309.0537 0 1579000 -2309.0537 -2309.0537 0.48433221 0.65460081 0.0032272892 0.79516854 -2309.0537 0 1579100 -2309.0537 -2309.0537 -0.21752121 0.014642473 -0.46009479 -0.2071113 -2309.0537 0 1579200 -2309.0537 -2309.0537 0.11500736 0.028423414 0.16609955 0.15049913 -2309.0537 0 1579300 -2309.0537 -2309.0537 0.15372474 0.15637094 0.19771612 0.10708718 -2309.0537 0 1579375 -2309.0537 -2309.0537 -0.035452929 -0.036145183 -0.036586312 -0.033627291 -2309.0537 0 Loop time of 1.37404 on 1 procs for 887 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.96663942 -2309.05373248 -2309.05373248 Force two-norm initial, final = 18.8846 6.69786e-05 Force max component initial, final = 18.1511 3.96412e-05 Final line search alpha, max atom move = 1 3.96412e-05 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98874 | 0.98874 | 0.98874 | 0.0 | 71.96 Neigh | 0.21985 | 0.21985 | 0.21985 | 0.0 | 16.00 Comm | 0.054574 | 0.054574 | 0.054574 | 0.0 | 3.97 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.05 Other | | 0.1099 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 242 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579375 -2308.1871 -2308.1871 4214.112 -1210.634 292.27214 13560.698 -2308.1871 0 1579400 -2308.2396 -2308.2396 114.6512 800.38009 -791.90868 335.48221 -2308.2396 0 1579500 -2308.245 -2308.245 -113.602 12.216077 -47.28964 -305.73245 -2308.245 0 1579600 -2308.2452 -2308.2452 -41.438752 40.109435 -92.355742 -72.069948 -2308.2452 0 1579700 -2308.2452 -2308.2452 1.1773818 7.0865655 9.487814 -13.042234 -2308.2452 0 1579800 -2308.2452 -2308.2452 3.2833073 -1.7046662 3.1504577 8.4041304 -2308.2452 0 1579900 -2308.2452 -2308.2452 0.15150655 1.1360748 -0.31562369 -0.36593147 -2308.2452 0 1580000 -2308.2452 -2308.2452 -0.029134494 -0.20472962 0.10277615 0.014549981 -2308.2452 0 1580100 -2308.2452 -2308.2452 0.014348355 0.011125833 0.021068872 0.01085036 -2308.2452 0 1580200 -2308.2452 -2308.2452 0.0014030267 0.0018140614 0.0011734739 0.0012215448 -2308.2452 0 1580300 -2308.2452 -2308.2452 -0.00065873791 0.00073616326 -0.0024615055 -0.00025087149 -2308.2452 0 1580400 -2308.2452 -2308.2452 1.8863443e-07 2.3612994e-07 -5.5309649e-07 8.8286984e-07 -2308.2452 0 1580500 -2308.2452 -2308.2452 7.1465772e-08 1.8344444e-08 9.2261746e-08 1.0379113e-07 -2308.2452 0 1580507 -2308.2452 -2308.2452 -7.0556289e-08 -1.6315731e-08 -1.9452974e-08 -1.7590016e-07 -2308.2452 0 Loop time of 1.71428 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.18708583 -2308.24522107 -2308.24522107 Force two-norm initial, final = 15.3023 2.11743e-10 Force max component initial, final = 14.6936 1.90595e-10 Final line search alpha, max atom move = 1 1.90595e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2612 | 1.2612 | 1.2612 | 0.0 | 73.57 Neigh | 0.24404 | 0.24404 | 0.24404 | 0.0 | 14.24 Comm | 0.067095 | 0.067095 | 0.067095 | 0.0 | 3.91 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.06 Other | | 0.1407 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 270 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580507 -2307.5834 -2307.5834 3264.5143 -1017.6499 260.19095 10551.002 -2307.5834 0 1580600 -2307.6183 -2307.6183 -85.093844 -435.24895 246.02225 -66.054825 -2307.6183 0 1580700 -2307.6189 -2307.6189 -82.149221 -47.785943 -102.42005 -96.241665 -2307.6189 0 1580800 -2307.6189 -2307.6189 -13.087568 16.247032 1.7076617 -57.217397 -2307.6189 0 1580900 -2307.6189 -2307.6189 -7.1310834 -6.0905495 -23.364476 8.0617755 -2307.6189 0 1581000 -2307.6189 -2307.6189 -0.59972468 -0.8181077 0.26556612 -1.2466324 -2307.6189 0 1581100 -2307.6189 -2307.6189 0.065592403 0.2775857 0.15467788 -0.23548638 -2307.6189 0 1581200 -2307.6189 -2307.6189 -0.018719135 -0.0481617 -0.026005153 0.018009448 -2307.6189 0 1581300 -2307.6189 -2307.6189 -0.0013664784 0.00017090448 -0.0065758794 0.0023055396 -2307.6189 0 1581339 -2307.6189 -2307.6189 0.00044190526 0.00032337048 0.00020044873 0.00080189656 -2307.6189 0 Loop time of 1.30588 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.58337783 -2307.61890029 -2307.61890029 Force two-norm initial, final = 11.9097 1.68834e-06 Force max component initial, final = 11.4362 8.69172e-07 Final line search alpha, max atom move = 1 8.69172e-07 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92839 | 0.92839 | 0.92839 | 0.0 | 71.09 Neigh | 0.22089 | 0.22089 | 0.22089 | 0.0 | 16.92 Comm | 0.052269 | 0.052269 | 0.052269 | 0.0 | 4.00 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.05 Other | | 0.1035 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 244 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581339 -2307.1494 -2307.1494 2407.0188 -647.37367 241.97942 7626.4508 -2307.1494 0 1581400 -2307.1672 -2307.1672 -660.05686 -709.89152 -335.45539 -934.82366 -2307.1672 0 1581500 -2307.1681 -2307.1681 -12.608056 -1.6136779 -21.844146 -14.366344 -2307.1681 0 1581600 -2307.1682 -2307.1682 -3.0197081 -4.7924349 -11.398131 7.1314419 -2307.1682 0 1581700 -2307.1682 -2307.1682 -3.2925131 -6.6655259 -6.7179843 3.5059709 -2307.1682 0 1581800 -2307.1682 -2307.1682 -0.56041966 -1.4037523 -0.5258202 0.24831354 -2307.1682 0 1581900 -2307.1682 -2307.1682 0.0050676868 -0.009962371 0.0065124329 0.018652999 -2307.1682 0 1581940 -2307.1682 -2307.1682 -0.14307872 -0.13233057 -0.11157568 -0.1853299 -2307.1682 0 Loop time of 0.997443 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.14942703 -2307.16815952 -2307.16815952 Force two-norm initial, final = 8.59793 0.000280464 Force max component initial, final = 8.26841 0.000200931 Final line search alpha, max atom move = 1 0.000200931 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67067 | 0.67067 | 0.67067 | 0.0 | 67.24 Neigh | 0.20923 | 0.20923 | 0.20923 | 0.0 | 20.98 Comm | 0.041538 | 0.041538 | 0.041538 | 0.0 | 4.16 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.05 Other | | 0.07535 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 230 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581940 -2306.8788 -2306.8788 1451.9084 -497.07612 125.31 4727.4913 -2306.8788 0 1582000 -2306.886 -2306.886 121.61466 360.58249 -28.141651 32.403133 -2306.886 0 1582100 -2306.8862 -2306.8862 0.96685401 2.8502475 2.353083 -2.3027685 -2306.8862 0 1582200 -2306.8862 -2306.8862 -1.0190569 -3.7406803 -0.44749897 1.1310086 -2306.8862 0 1582300 -2306.8862 -2306.8862 1.0179616 0.99284358 -0.61736889 2.6784102 -2306.8862 0 1582400 -2306.8862 -2306.8862 1.2315153 2.0797156 1.2553038 0.35952636 -2306.8862 0 1582500 -2306.8862 -2306.8862 0.00022525718 0.00097522952 0.00037913681 -0.0006785948 -2306.8862 0 1582600 -2306.8862 -2306.8862 4.7222461e-07 -4.3790034e-07 6.74604e-07 1.1799702e-06 -2306.8862 0 1582671 -2306.8862 -2306.8862 5.0466572e-08 -1.6781747e-07 -3.0046379e-07 6.1968097e-07 -2306.8862 0 Loop time of 1.07189 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.87884598 -2306.88615896 -2306.88615896 Force two-norm initial, final = 5.33776 7.82923e-10 Force max component initial, final = 5.12642 6.71973e-10 Final line search alpha, max atom move = 1 6.71973e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81301 | 0.81301 | 0.81301 | 0.0 | 75.85 Neigh | 0.12524 | 0.12524 | 0.12524 | 0.0 | 11.68 Comm | 0.041668 | 0.041668 | 0.041668 | 0.0 | 3.89 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.06 Other | | 0.09121 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 138 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582671 -2306.769 -2306.769 633.59704 -109.18469 52.88955 1957.0863 -2306.769 0 1582700 -2306.7702 -2306.7702 -51.623707 -46.111268 -47.983504 -60.776349 -2306.7702 0 1582800 -2306.7703 -2306.7703 -26.773645 -10.545765 -44.502423 -25.272747 -2306.7703 0 1582900 -2306.7703 -2306.7703 3.1074373 -1.7051404 2.8805073 8.146945 -2306.7703 0 1583000 -2306.7703 -2306.7703 -0.29725755 0.86311028 -1.0553788 -0.69950414 -2306.7703 0 1583092 -2306.7703 -2306.7703 0.18671783 0.22693288 0.1064066 0.226814 -2306.7703 0 Loop time of 0.644952 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.76902525 -2306.7702857 -2306.7702857 Force two-norm initial, final = 2.20019 0.00039801 Force max component initial, final = 2.12249 0.000246125 Final line search alpha, max atom move = 1 0.000246125 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45944 | 0.45944 | 0.45944 | 0.0 | 71.24 Neigh | 0.10594 | 0.10594 | 0.10594 | 0.0 | 16.43 Comm | 0.026354 | 0.026354 | 0.026354 | 0.0 | 4.09 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.06 Other | | 0.05277 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583092 -2306.8189 -2306.8189 -209.65966 150.81815 -17.994551 -761.80257 -2306.8189 0 1583100 -2306.819 -2306.819 -19.938759 -30.217412 5.1218927 -34.720759 -2306.819 0 1583200 -2306.8191 -2306.8191 5.5872858 4.5070931 6.3263412 5.9284232 -2306.8191 0 1583300 -2306.8191 -2306.8191 1.0910379 2.9270845 -0.44136816 0.78739748 -2306.8191 0 1583400 -2306.8191 -2306.8191 0.47484975 1.0818305 -0.32298304 0.6657018 -2306.8191 0 1583500 -2306.8191 -2306.8191 0.0040393967 0.058382218 0.038530953 -0.08479498 -2306.8191 0 1583600 -2306.8191 -2306.8191 0.00053653586 -0.0041656895 0.01001114 -0.0042358432 -2306.8191 0 1583700 -2306.8191 -2306.8191 -7.0648884e-05 -0.00023733062 -0.00011796372 0.00014334769 -2306.8191 0 1583800 -2306.8191 -2306.8191 -2.0697501e-07 1.2141026e-05 -5.1751056e-06 -7.5868453e-06 -2306.8191 0 1583900 -2306.8191 -2306.8191 4.8869182e-08 3.6979476e-08 1.2451014e-07 -1.4882066e-08 -2306.8191 0 1583929 -2306.8191 -2306.8191 3.4238594e-08 -1.3140061e-08 1.6143986e-07 -4.5584013e-08 -2306.8191 0 Loop time of 1.14561 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 = -2306.81888315 -2306.81908441 -2306.81908441 Force two-norm initial, final = 0.872125 1.88825e-10 Force max component initial, final = 0.826229 1.7509e-10 Final line search alpha, max atom move = 1 1.7509e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91391 | 0.91391 | 0.91391 | 0.0 | 79.77 Neigh | 0.083068 | 0.083068 | 0.083068 | 0.0 | 7.25 Comm | 0.043532 | 0.043532 | 0.043532 | 0.0 | 3.80 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.06 Other | | 0.1042 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59430 ave 59430 max 59430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59430 Ave neighs/atom = 512.328 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 : 1583929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583929 -2307.0281 -2307.0281 -1031.219 304.15561 7.3841724 -3405.1969 -2307.0281 0 1584000 -2307.032 -2307.032 47.438694 214.56319 11.895045 -84.142152 -2307.032 0 1584100 -2307.0321 -2307.0321 -1.9984226 1.7389617 -7.9657951 0.23156567 -2307.0321 0 1584200 -2307.0321 -2307.0321 -0.99969408 -1.2873384 -0.50549704 -1.2062468 -2307.0321 0 1584300 -2307.0321 -2307.0321 0.40264859 1.5737467 -0.11155139 -0.25424951 -2307.0321 0 1584400 -2307.0321 -2307.0321 0.59183109 0.71433856 1.2161111 -0.15495641 -2307.0321 0 1584500 -2307.0321 -2307.0321 0.1606958 0.14766862 0.20311462 0.13130415 -2307.0321 0 1584600 -2307.0321 -2307.0321 -0.022201956 -0.078078094 0.19429064 -0.18281841 -2307.0321 0 1584664 -2307.0321 -2307.0321 0.006165173 0.013756102 -0.0070164744 0.011755891 -2307.0321 0 Loop time of 1.08875 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.02807583 -2307.03212752 -2307.03212752 Force two-norm initial, final = 3.83885 7.20553e-05 Force max component initial, final = 3.69311 1.95357e-05 Final line search alpha, max atom move = 1 1.95357e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80605 | 0.80605 | 0.80605 | 0.0 | 74.03 Neigh | 0.14782 | 0.14782 | 0.14782 | 0.0 | 13.58 Comm | 0.042935 | 0.042935 | 0.042935 | 0.0 | 3.94 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.06 Other | | 0.09116 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 164 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 : 1584664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584664 -2307.3997 -2307.3997 -1787.821 642.17622 -43.446668 -5962.1926 -2307.3997 0 1584700 -2307.4114 -2307.4114 195.26842 682.17164 -9.5774479 -86.788945 -2307.4114 0 1584800 -2307.4123 -2307.4123 -46.313148 11.64057 -54.919265 -95.660749 -2307.4123 0 1584900 -2307.4123 -2307.4123 -2.9787862 1.2418993 -9.0779745 -1.1002836 -2307.4123 0 1585000 -2307.4123 -2307.4123 0.60583918 0.63076018 0.64483303 0.54192434 -2307.4123 0 1585100 -2307.4123 -2307.4123 -0.49973518 -0.40941883 -1.391862 0.30207525 -2307.4123 0 1585200 -2307.4123 -2307.4123 -0.41563242 -0.087893435 -0.43322497 -0.72577887 -2307.4123 0 1585300 -2307.4123 -2307.4123 -0.048837589 -0.066741182 -0.047590877 -0.032180707 -2307.4123 0 1585400 -2307.4123 -2307.4123 0.014812046 0.09496211 0.092804458 -0.14333043 -2307.4123 0 1585420 -2307.4123 -2307.4123 0.0011180992 0.00045801183 0.0015699223 0.0013263635 -2307.4123 0 Loop time of 1.10804 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 = -2307.39968553 -2307.41228678 -2307.41228678 Force two-norm initial, final = 6.73386 8.67028e-06 Force max component initial, final = 6.46571 2.0884e-06 Final line search alpha, max atom move = 1 2.0884e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82831 | 0.82831 | 0.82831 | 0.0 | 74.75 Neigh | 0.14167 | 0.14167 | 0.14167 | 0.0 | 12.79 Comm | 0.043414 | 0.043414 | 0.043414 | 0.0 | 3.92 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.06 Other | | 0.09385 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 158 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 : 1585420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585420 -2307.9384 -2307.9384 -2709.5402 686.23915 -263.53934 -8551.3203 -2307.9384 0 1585500 -2307.9642 -2307.9642 97.341222 -131.24904 -237.31965 660.59235 -2307.9642 0 1585600 -2307.9647 -2307.9647 -15.89702 -3.5147069 -18.445136 -25.731216 -2307.9647 0 1585700 -2307.9647 -2307.9647 -2.0037964 -1.8182725 -1.4178591 -2.7752577 -2307.9647 0 1585800 -2307.9647 -2307.9647 -3.6939037 5.644906 -24.337464 7.6108463 -2307.9647 0 1585900 -2307.9647 -2307.9647 -0.13617326 -0.03084602 -0.59948914 0.22181539 -2307.9647 0 1586000 -2307.9647 -2307.9647 -0.35208118 -0.33906783 -0.68665988 -0.03051584 -2307.9647 0 1586100 -2307.9647 -2307.9647 0.021095681 0.064432554 -0.20669312 0.20554761 -2307.9647 0 1586171 -2307.9647 -2307.9647 -0.33354689 -0.95590441 -0.11306554 0.068329288 -2307.9647 0 Loop time of 1.15279 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.93844957 -2307.96471955 -2307.96471955 Force two-norm initial, final = 9.6364 0.0010649 Force max component initial, final = 9.27204 0.00103621 Final line search alpha, max atom move = 1 0.00103621 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82157 | 0.82157 | 0.82157 | 0.0 | 71.27 Neigh | 0.19016 | 0.19016 | 0.19016 | 0.0 | 16.50 Comm | 0.046587 | 0.046587 | 0.046587 | 0.0 | 4.04 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.06 Other | | 0.09365 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 212 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586171 -2308.6508 -2308.6508 -3470.6558 888.40463 -278.61707 -11021.755 -2308.6508 0 1586200 -2308.6921 -2308.6921 117.22249 -208.35902 273.07336 286.95313 -2308.6921 0 1586300 -2308.6953 -2308.6953 -30.857873 73.550644 -111.91631 -54.207954 -2308.6953 0 1586400 -2308.6953 -2308.6953 -2.9104397 -1.2401451 2.8947469 -10.385921 -2308.6953 0 1586500 -2308.6953 -2308.6953 -25.738329 -24.067004 -8.2765935 -44.871391 -2308.6953 0 1586600 -2308.6953 -2308.6953 0.28263033 0.28169377 -0.012991635 0.57918884 -2308.6953 0 1586700 -2308.6953 -2308.6953 0.15800209 0.057858362 0.42035474 -0.0042068147 -2308.6953 0 1586800 -2308.6953 -2308.6953 0.090187666 0.2253451 0.023839486 0.021378409 -2308.6953 0 1586900 -2308.6953 -2308.6953 0.0057128992 -0.0068215801 0.023162429 0.00079784814 -2308.6953 0 1587000 -2308.6953 -2308.6953 2.412279e-05 -0.00024107477 0.00030062901 1.2814135e-05 -2308.6953 0 1587100 -2308.6953 -2308.6953 -2.4228113e-07 -1.8059555e-07 -2.4330719e-07 -3.0294066e-07 -2308.6953 0 1587168 -2308.6953 -2308.6953 2.6405619e-08 -6.5100021e-09 5.028604e-08 3.5440819e-08 -2308.6953 0 Loop time of 1.43968 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.65075961 -2308.69534231 -2308.69534231 Force two-norm initial, final = 12.4208 8.35874e-11 Force max component initial, final = 11.9479 5.44968e-11 Final line search alpha, max atom move = 1 5.44968e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0911 | 1.0911 | 1.0911 | 0.0 | 75.79 Neigh | 0.16849 | 0.16849 | 0.16849 | 0.0 | 11.70 Comm | 0.055827 | 0.055827 | 0.055827 | 0.0 | 3.88 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.06 Other | | 0.1232 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 188 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 : 1587168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587168 -2309.5436 -2309.5436 -4293.6121 952.88975 -383.39555 -13450.331 -2309.5436 0 1587200 -2309.6043 -2309.6043 -2343.7555 -357.65432 -4817.4789 -1856.1333 -2309.6043 0 1587300 -2309.611 -2309.611 -101.81656 -65.113758 -171.23968 -69.096231 -2309.611 0 1587400 -2309.6113 -2309.6113 -80.221323 -102.80786 -70.826497 -67.029618 -2309.6113 0 1587500 -2309.6113 -2309.6113 -35.901254 3.6847329 -54.942683 -56.445812 -2309.6113 0 1587600 -2309.6113 -2309.6113 1.1016212 -0.6270873 3.0849055 0.84704551 -2309.6113 0 1587700 -2309.6113 -2309.6113 -0.18259582 -1.2962071 2.3915455 -1.6431259 -2309.6113 0 1587800 -2309.6113 -2309.6113 -0.066834957 -0.27350974 0.3113252 -0.23832034 -2309.6113 0 1587900 -2309.6113 -2309.6113 -0.00040469689 0.0023834464 -0.0039261369 0.00032859984 -2309.6113 0 1588000 -2309.6113 -2309.6113 -1.33859e-06 -3.0782353e-06 1.7425672e-06 -2.680102e-06 -2309.6113 0 1588012 -2309.6113 -2309.6113 -1.1250281e-06 -8.1740793e-07 -1.5999458e-06 -9.5773048e-07 -2309.6113 0 Loop time of 1.33338 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.54355946 -2309.61130548 -2309.61130548 Force two-norm initial, final = 15.1504 2.37914e-09 Force max component initial, final = 14.5762 1.73329e-09 Final line search alpha, max atom move = 1 1.73329e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92683 | 0.92683 | 0.92683 | 0.0 | 69.51 Neigh | 0.24557 | 0.24557 | 0.24557 | 0.0 | 18.42 Comm | 0.054839 | 0.054839 | 0.054839 | 0.0 | 4.11 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.05 Other | | 0.1052 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59501 Ave neighs/atom = 512.94 Neighbor list builds = 274 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588012 -2310.6233 -2310.6233 -4996.822 1025.4161 -371.64564 -15644.237 -2310.6233 0 1588100 -2310.7164 -2310.7164 11.933774 53.899863 75.94614 -94.044681 -2310.7164 0 1588200 -2310.7177 -2310.7177 -177.97103 13.569203 -92.70529 -454.777 -2310.7177 0 1588300 -2310.7177 -2310.7177 -7.0261813 -4.9391944 -8.2098427 -7.9295069 -2310.7177 0 1588400 -2310.7177 -2310.7177 -1.7498425 -12.331204 6.4014679 0.68020828 -2310.7177 0 1588500 -2310.7177 -2310.7177 0.15228163 -0.34243381 -0.49424698 1.2935257 -2310.7177 0 1588600 -2310.7177 -2310.7177 -0.054911293 0.10260456 -0.10366955 -0.16366889 -2310.7177 0 1588700 -2310.7177 -2310.7177 0.007129706 0.06124152 0.039110676 -0.078963077 -2310.7177 0 1588800 -2310.7177 -2310.7177 7.9911606e-06 1.2745106e-05 2.6924419e-05 -1.5696043e-05 -2310.7177 0 1588900 -2310.7177 -2310.7177 3.7293417e-06 3.2739303e-06 8.1301862e-06 -2.1609147e-07 -2310.7177 0 1588935 -2310.7177 -2310.7177 1.9136891e-08 1.1255688e-07 -2.3928717e-07 1.8414096e-07 -2310.7177 0 Loop time of 1.43794 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.6232596 -2310.71772744 -2310.71772744 Force two-norm initial, final = 17.6252 3.80797e-10 Force max component initial, final = 16.9474 2.59122e-10 Final line search alpha, max atom move = 1 2.59122e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0118 | 1.0118 | 1.0118 | 0.0 | 70.37 Neigh | 0.24986 | 0.24986 | 0.24986 | 0.0 | 17.38 Comm | 0.059327 | 0.059327 | 0.059327 | 0.0 | 4.13 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.06 Other | | 0.1159 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59533 Ave neighs/atom = 513.216 Neighbor list builds = 278 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588935 -2311.8893 -2311.8893 -5793.767 840.64746 -403.30725 -17818.641 -2311.8893 0 1589000 -2312.0105 -2312.0105 -1762.5865 -1962.0952 -1426.3437 -1899.3205 -2312.0105 0 1589100 -2312.014 -2312.014 -80.177628 -128.13462 -130.85079 18.45253 -2312.014 0 1589200 -2312.0141 -2312.0141 15.632835 25.57375 19.294112 2.0306416 -2312.0141 0 1589300 -2312.0141 -2312.0141 -7.9643106 -4.1514949 -18.130464 -1.6109732 -2312.0141 0 1589400 -2312.0141 -2312.0141 -1.6574123 0.8123461 2.6975024 -8.4820854 -2312.0141 0 1589500 -2312.0141 -2312.0141 0.0078984559 0.76119332 0.76136462 -1.4988626 -2312.0141 0 1589600 -2312.0141 -2312.0141 0.18870698 0.48614281 -0.46241989 0.54239802 -2312.0141 0 1589700 -2312.0141 -2312.0141 -0.18002567 -0.40014153 -0.043535412 -0.096400083 -2312.0141 0 1589800 -2312.0141 -2312.0141 0.00061121297 -0.0095465247 0.0044646579 0.0069155057 -2312.0141 0 1589848 -2312.0141 -2312.0141 -0.0002614226 -0.00010708641 -0.00039421509 -0.00028296631 -2312.0141 0 Loop time of 1.40866 on 1 procs for 913 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.88927098 -2312.01407219 -2312.01407219 Force two-norm initial, final = 20.0547 8.1689e-07 Force max component initial, final = 19.2947 4.26685e-07 Final line search alpha, max atom move = 1 4.26685e-07 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0017 | 1.0017 | 1.0017 | 0.0 | 71.11 Neigh | 0.23302 | 0.23302 | 0.23302 | 0.0 | 16.54 Comm | 0.057641 | 0.057641 | 0.057641 | 0.0 | 4.09 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.06 Other | | 0.1153 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 258 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589848 -2313.3322 -2313.3322 -6415.7127 662.64498 -297.22486 -19612.558 -2313.3322 0 1589900 -2313.4781 -2313.4781 1670.8244 5111.5241 -1422.8623 1323.8115 -2313.4781 0 1590000 -2313.4861 -2313.4861 -16.899586 -19.73587 -22.230058 -8.7328296 -2313.4861 0 1590100 -2313.4863 -2313.4863 1.3606786 -42.110082 1.4922863 44.699831 -2313.4863 0 1590200 -2313.4863 -2313.4863 1.4796275 2.3749106 0.62426818 1.4397036 -2313.4863 0 1590300 -2313.4863 -2313.4863 8.5884448 10.167484 12.3297 3.2681503 -2313.4863 0 1590400 -2313.4863 -2313.4863 0.20474005 0.39797633 0.24517085 -0.028927033 -2313.4863 0 1590500 -2313.4863 -2313.4863 0.20094057 0.27508949 -0.060433074 0.38816529 -2313.4863 0 1590600 -2313.4863 -2313.4863 -0.092267877 -0.099394975 -0.097386819 -0.080021838 -2313.4863 0 1590700 -2313.4863 -2313.4863 0.00015975616 -0.019173632 0.003074521 0.01657838 -2313.4863 0 1590800 -2313.4863 -2313.4863 -0.0018713436 -0.0040676935 -0.0043829337 0.0028365964 -2313.4863 0 1590817 -2313.4863 -2313.4863 -0.0025818066 -0.0034441137 -0.036013919 0.031712613 -2313.4863 0 Loop time of 1.43365 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.33224337 -2313.48632643 -2313.48632643 Force two-norm initial, final = 22.0631 5.85108e-05 Force max component initial, final = 21.2268 3.89596e-05 Final line search alpha, max atom move = 1 3.89596e-05 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0547 | 1.0547 | 1.0547 | 0.0 | 73.57 Neigh | 0.19836 | 0.19836 | 0.19836 | 0.0 | 13.84 Comm | 0.057689 | 0.057689 | 0.057689 | 0.0 | 4.02 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.06 Other | | 0.1219 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 222 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590817 -2314.9162 -2314.9162 -6818.5403 347.22123 -198.19432 -20604.648 -2314.9162 0 1590900 -2315.089 -2315.089 -88.512992 -97.391644 -124.43615 -43.71118 -2315.089 0 1591000 -2315.0908 -2315.0908 -4.8065299 69.085197 7.7348028 -91.23959 -2315.0908 0 1591100 -2315.0908 -2315.0908 1.0016586 -1.5464446 4.9061787 -0.35475834 -2315.0908 0 1591200 -2315.0908 -2315.0908 0.15279013 0.5739309 0.52174535 -0.63730584 -2315.0908 0 1591274 -2315.0908 -2315.0908 0.50274065 0.64935667 0.72645241 0.13241288 -2315.0908 0 Loop time of 0.798659 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 = -2314.91618996 -2315.09082233 -2315.09082233 Force two-norm initial, final = 23.1897 0.00113542 Force max component initial, final = 22.2886 0.00078544 Final line search alpha, max atom move = 1 0.00078544 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49861 | 0.49861 | 0.49861 | 0.0 | 62.43 Neigh | 0.20696 | 0.20696 | 0.20696 | 0.0 | 25.91 Comm | 0.035046 | 0.035046 | 0.035046 | 0.0 | 4.39 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.05 Other | | 0.05755 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 232 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591274 -2316.5648 -2316.5648 -6941.6374 -217.09879 42.485798 -20650.299 -2316.5648 0 1591300 -2316.7269 -2316.7269 821.31853 2478.9002 494.1118 -509.05646 -2316.7269 0 1591400 -2316.7426 -2316.7426 776.78366 800.43333 553.8074 976.11025 -2316.7426 0 1591500 -2316.7431 -2316.7431 2.8444308 5.6588783 7.853103 -4.9786889 -2316.7431 0 1591600 -2316.7432 -2316.7432 -3.1548651 -0.61493687 -3.2655938 -5.5840647 -2316.7432 0 1591700 -2316.7432 -2316.7432 1.4837687 1.501122 0.44716997 2.503014 -2316.7432 0 1591775 -2316.7432 -2316.7432 0.29823043 0.15301159 0.2209946 0.52068511 -2316.7432 0 Loop time of 0.876126 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.56478907 -2316.74318431 -2316.74318431 Force two-norm initial, final = 23.2528 0.000887414 Force max component initial, final = 22.3257 0.000562972 Final line search alpha, max atom move = 1 0.000562972 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54642 | 0.54642 | 0.54642 | 0.0 | 62.37 Neigh | 0.22806 | 0.22806 | 0.22806 | 0.0 | 26.03 Comm | 0.038329 | 0.038329 | 0.038329 | 0.0 | 4.37 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.04 Other | | 0.06283 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 256 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591775 -2318.1461 -2318.1461 -6565.7765 -1011.7077 457.33509 -19142.957 -2318.1461 0 1591800 -2318.2827 -2318.2827 625.52426 994.86895 -285.14934 1166.8532 -2318.2827 0 1591900 -2318.3002 -2318.3002 -42.342182 -39.339304 -41.025278 -46.661964 -2318.3002 0 1592000 -2318.3008 -2318.3008 3.2901455 3.7456268 4.0679718 2.0568378 -2318.3008 0 1592100 -2318.3008 -2318.3008 8.5363462 3.2993226 40.236365 -17.926649 -2318.3008 0 1592200 -2318.3008 -2318.3008 -14.381836 -4.4977301 -26.681995 -11.965783 -2318.3008 0 1592300 -2318.3008 -2318.3008 0.21490378 0.26224284 0.27056682 0.11190168 -2318.3008 0 1592400 -2318.3008 -2318.3008 -0.057949309 0.28895992 -0.25102767 -0.21178017 -2318.3008 0 1592500 -2318.3008 -2318.3008 -0.00044830202 -0.00030495265 -0.00076073749 -0.00027921592 -2318.3008 0 1592587 -2318.3008 -2318.3008 -1.7166984e-08 -3.5217403e-08 -7.95665e-08 6.328295e-08 -2318.3008 0 Loop time of 1.25571 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.1460512 -2318.30078796 -2318.30078796 Force two-norm initial, final = 21.5991 1.75943e-10 Force max component initial, final = 20.685 8.59354e-11 Final line search alpha, max atom move = 1 8.59354e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88174 | 0.88174 | 0.88174 | 0.0 | 70.22 Neigh | 0.22092 | 0.22092 | 0.22092 | 0.0 | 17.59 Comm | 0.051415 | 0.051415 | 0.051415 | 0.0 | 4.09 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.06 Other | | 0.1008 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 246 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592587 -2319.4639 -2319.4639 -5451.6362 -1955.8623 1046.5893 -15445.636 -2319.4639 0 1592600 -2319.5443 -2319.5443 124.38976 -220.87505 -250.39436 844.43869 -2319.5443 0 1592700 -2319.5632 -2319.5632 133.22004 120.62081 170.59557 108.44374 -2319.5632 0 1592800 -2319.564 -2319.564 12.026418 16.507835 22.927646 -3.3562287 -2319.564 0 1592900 -2319.5641 -2319.5641 -1.847714 -2.1839606 0.44221366 -3.801395 -2319.5641 0 1593000 -2319.5641 -2319.5641 -0.097221403 -0.20838518 -0.11301282 0.029733794 -2319.5641 0 1593100 -2319.5641 -2319.5641 -0.023698718 0.045813519 -0.040390329 -0.076519343 -2319.5641 0 1593200 -2319.5641 -2319.5641 -0.0011712226 -0.00090302694 -0.0036744413 0.0010638005 -2319.5641 0 1593300 -2319.5641 -2319.5641 2.6977653e-07 -2.4083815e-05 7.8888277e-05 -5.3995132e-05 -2319.5641 0 1593400 -2319.5641 -2319.5641 2.8466538e-07 2.1559303e-07 2.9019225e-07 3.4821086e-07 -2319.5641 0 1593421 -2319.5641 -2319.5641 -7.6767711e-08 -1.2991226e-07 3.6606159e-08 -1.3699704e-07 -2319.5641 0 Loop time of 1.24694 on 1 procs for 834 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.46391781 -2319.56406536 -2319.56406536 Force two-norm initial, final = 17.577 2.35734e-10 Force max component initial, final = 16.6817 1.47972e-10 Final line search alpha, max atom move = 1 1.47972e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90852 | 0.90852 | 0.90852 | 0.0 | 72.86 Neigh | 0.18439 | 0.18439 | 0.18439 | 0.0 | 14.79 Comm | 0.049846 | 0.049846 | 0.049846 | 0.0 | 4.00 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.05 Other | | 0.1033 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593421 -2320.2899 -2320.2899 -3319.7366 -2664.0103 2037.6755 -9332.875 -2320.2899 0 1593500 -2320.3255 -2320.3255 68.404629 143.01776 2.4330708 59.763054 -2320.3255 0 1593600 -2320.3261 -2320.3261 -45.656113 -5.9605967 -94.709669 -36.298073 -2320.3261 0 1593700 -2320.3261 -2320.3261 -1.1551065 -1.2947883 -1.1545929 -1.0159382 -2320.3261 0 1593800 -2320.3261 -2320.3261 -2.4801129 -3.6671857 -4.0267685 0.25361546 -2320.3261 0 1593900 -2320.3261 -2320.3261 0.085722581 -0.21628686 1.199013 -0.72555837 -2320.3261 0 1594000 -2320.3261 -2320.3261 -0.003406649 -0.11179853 -0.059674163 0.16125274 -2320.3261 0 1594100 -2320.3261 -2320.3261 0.0012902637 0.085268404 -0.12770327 0.046305657 -2320.3261 0 1594200 -2320.3261 -2320.3261 -0.00028134157 -0.00052844125 -5.9966154e-05 -0.0002556173 -2320.3261 0 1594300 -2320.3261 -2320.3261 8.202058e-06 8.9150798e-06 7.2338981e-06 8.457196e-06 -2320.3261 0 1594400 -2320.3261 -2320.3261 1.0031082e-06 8.2960229e-07 1.7282576e-06 4.5146476e-07 -2320.3261 0 1594404 -2320.3261 -2320.3261 -1.2822117e-07 1.722432e-07 8.0619011e-07 -1.3630968e-06 -2320.3261 0 Loop time of 1.42906 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.28988372 -2320.32609057 -2320.32609057 Force two-norm initial, final = 11.1383 1.73437e-09 Force max component initial, final = 10.0759 1.47171e-09 Final line search alpha, max atom move = 1 1.47171e-09 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0671 | 1.0671 | 1.0671 | 0.0 | 74.67 Neigh | 0.18306 | 0.18306 | 0.18306 | 0.0 | 12.81 Comm | 0.056514 | 0.056514 | 0.056514 | 0.0 | 3.95 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.06 Other | | 0.1213 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 204 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594404 -2320.4758 -2320.4758 -777.79755 -3461.178 2941.4788 -1813.6935 -2320.4758 0 1594500 -2320.4775 -2320.4775 -57.696498 46.578664 -31.351785 -188.31637 -2320.4775 0 1594600 -2320.4775 -2320.4775 -0.64596079 -0.41045589 0.13021478 -1.6576413 -2320.4775 0 1594700 -2320.4775 -2320.4775 -0.84884745 -1.5579224 -0.38720975 -0.60141026 -2320.4775 0 1594756 -2320.4775 -2320.4775 -0.91959591 -0.76853287 -0.54678422 -1.4434706 -2320.4775 0 Loop time of 0.561174 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.47575755 -2320.47750942 -2320.47750942 Force two-norm initial, final = 5.31266 0.00194463 Force max component initial, final = 3.73593 0.00155806 Final line search alpha, max atom move = 1 0.00155806 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38469 | 0.38469 | 0.38469 | 0.0 | 68.55 Neigh | 0.10803 | 0.10803 | 0.10803 | 0.0 | 19.25 Comm | 0.023574 | 0.023574 | 0.023574 | 0.0 | 4.20 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.06 Other | | 0.04451 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 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 : 1594756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594756 -2320.0548 -2320.0548 1771.856 -3785.5104 3607.8948 5493.1837 -2320.0548 0 1594800 -2320.0665 -2320.0665 -289.9547 -204.36695 -256.84033 -408.65683 -2320.0665 0 1594900 -2320.0671 -2320.0671 -115.65397 109.02545 -241.79951 -214.18786 -2320.0671 0 1595000 -2320.0672 -2320.0672 3.2447382 3.7350003 -7.1726906 13.171905 -2320.0672 0 1595100 -2320.0672 -2320.0672 -0.63524047 -0.42223752 1.3183297 -2.8018136 -2320.0672 0 1595200 -2320.0672 -2320.0672 -0.028238544 -0.029498504 -0.00077669981 -0.054440427 -2320.0672 0 1595300 -2320.0672 -2320.0672 0.37034999 0.59497527 0.38381467 0.13226004 -2320.0672 0 1595400 -2320.0672 -2320.0672 -0.0059925655 -0.072781592 0.030597516 0.024206379 -2320.0672 0 1595481 -2320.0672 -2320.0672 -0.1338369 -0.15985621 -0.153277 -0.088377489 -2320.0672 0 Loop time of 1.04908 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 = -2320.05483512 -2320.0671529 -2320.0671529 Force two-norm initial, final = 8.38926 0.000257682 Force max component initial, final = 5.92896 0.00017259 Final line search alpha, max atom move = 1 0.00017259 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.789 | 0.789 | 0.789 | 0.0 | 75.21 Neigh | 0.12686 | 0.12686 | 0.12686 | 0.0 | 12.09 Comm | 0.041654 | 0.041654 | 0.041654 | 0.0 | 3.97 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.06 Other | | 0.0908 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 142 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 : 1595481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595481 -2319.2245 -2319.2245 3811.7845 -3566.5005 3957.3447 11044.509 -2319.2245 0 1595500 -2319.263 -2319.263 -204.75492 21.457019 -68.173857 -567.54792 -2319.263 0 1595600 -2319.2687 -2319.2687 244.2169 1177.7624 -76.45864 -368.65307 -2319.2687 0 1595700 -2319.2691 -2319.2691 6.7377446 12.090238 9.0608787 -0.93788254 -2319.2691 0 1595800 -2319.2691 -2319.2691 0.11346779 -0.13975861 0.52729904 -0.047137058 -2319.2691 0 1595900 -2319.2691 -2319.2691 -0.15772995 0.033236582 -0.40596511 -0.10046132 -2319.2691 0 1596000 -2319.2691 -2319.2691 0.012182221 0.04514373 0.041632198 -0.050229265 -2319.2691 0 1596100 -2319.2691 -2319.2691 0.018607268 0.0081850311 -0.0096749114 0.057311684 -2319.2691 0 1596137 -2319.2691 -2319.2691 0.0064984892 0.0034233407 -0.0045841205 0.020656247 -2319.2691 0 Loop time of 1.04113 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 = -2319.22445483 -2319.2690881 -2319.2690881 Force two-norm initial, final = 13.7242 3.76123e-05 Force max component initial, final = 11.922 2.22959e-05 Final line search alpha, max atom move = 1 2.22959e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72299 | 0.72299 | 0.72299 | 0.0 | 69.44 Neigh | 0.19141 | 0.19141 | 0.19141 | 0.0 | 18.38 Comm | 0.043085 | 0.043085 | 0.043085 | 0.0 | 4.14 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.06 Other | | 0.0829 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 212 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596137 -2320.0883 -2320.0883 -3804.0427 -720.55706 -26.864276 -10664.707 -2320.0883 0 1596200 -2320.134 -2320.134 511.21338 495.44724 528.88604 509.30684 -2320.134 0 1596300 -2320.1353 -2320.1353 4.823683 -190.41945 210.06636 -5.1758546 -2320.1353 0 1596400 -2320.1353 -2320.1353 -4.551916 -15.738739 -23.075203 25.158194 -2320.1353 0 1596500 -2320.1353 -2320.1353 -5.6392246 0.44298443 -1.9231323 -15.437526 -2320.1353 0 1596600 -2320.1353 -2320.1353 1.7291029 1.6167451 1.1368526 2.4337109 -2320.1353 0 1596700 -2320.1353 -2320.1353 0.87760484 1.1960143 1.0717766 0.36502356 -2320.1353 0 1596800 -2320.1353 -2320.1353 -0.25457639 -0.52668079 0.20542143 -0.44246982 -2320.1353 0 1596900 -2320.1353 -2320.1353 -0.094191311 -0.05367098 -0.07439568 -0.15450727 -2320.1353 0 1597000 -2320.1353 -2320.1353 0.0010272488 -0.00050333092 0.0027254004 0.00085967684 -2320.1353 0 1597060 -2320.1353 -2320.1353 0.00033561536 0.0001804782 0.00073416319 9.2204708e-05 -2320.1353 0 Loop time of 1.37083 on 1 procs for 923 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.08834297 -2320.13530785 -2320.13530785 Force two-norm initial, final = 12.0546 1.14099e-06 Force max component initial, final = 11.5146 7.92428e-07 Final line search alpha, max atom move = 1 7.92428e-07 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.015 | 1.015 | 1.015 | 0.0 | 74.04 Neigh | 0.18502 | 0.18502 | 0.18502 | 0.0 | 13.50 Comm | 0.054382 | 0.054382 | 0.054382 | 0.0 | 3.97 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.06 Other | | 0.1154 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 206 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597060 -2319.1825 -2319.1825 4435.2932 -3692.0322 4376.3979 12621.514 -2319.1825 0 1597100 -2319.2358 -2319.2358 510.15884 1113.5973 -32.834289 449.71345 -2319.2358 0 1597200 -2319.2384 -2319.2384 -39.511428 -23.268525 -58.490233 -36.775526 -2319.2384 0 1597300 -2319.2385 -2319.2385 -113.39269 -71.174891 -181.60137 -87.401804 -2319.2385 0 1597400 -2319.2385 -2319.2385 -1.3296245 -4.8176782 -1.3699282 2.1987329 -2319.2385 0 1597500 -2319.2385 -2319.2385 -2.0255348 -4.4117564 -1.6544044 -0.010443622 -2319.2385 0 1597600 -2319.2385 -2319.2385 0.16152328 0.3010414 0.18299088 0.00053755485 -2319.2385 0 1597700 -2319.2385 -2319.2385 0.018662764 -0.02352429 0.0054016574 0.074110923 -2319.2385 0 1597800 -2319.2385 -2319.2385 0.0083086348 0.013797702 0.0027168239 0.0084113789 -2319.2385 0 1597828 -2319.2385 -2319.2385 -5.3416238e-07 -5.8157535e-05 2.9770285e-05 2.6784762e-05 -2319.2385 0 Loop time of 1.17753 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.18251938 -2319.23854741 -2319.23854741 Force two-norm initial, final = 15.5056 5.2707e-07 Force max component initial, final = 13.6239 1.02785e-07 Final line search alpha, max atom move = 1 1.02785e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84399 | 0.84399 | 0.84399 | 0.0 | 71.67 Neigh | 0.19008 | 0.19008 | 0.19008 | 0.0 | 16.14 Comm | 0.04719 | 0.04719 | 0.04719 | 0.0 | 4.01 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.05 Other | | 0.09548 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 210 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597828 -2318.2079 -2318.2079 4742.3597 -3255.8882 3952.9287 13530.039 -2318.2079 0 1597900 -2318.2713 -2318.2713 -193.04856 315.70035 -190.76108 -704.08493 -2318.2713 0 1598000 -2318.2723 -2318.2723 -17.02052 96.124067 -70.446271 -76.739357 -2318.2723 0 1598100 -2318.2723 -2318.2723 4.9655738 1.0574882 -10.457342 24.296575 -2318.2723 0 1598200 -2318.2723 -2318.2723 -5.7121108 -5.4764213 -4.2050375 -7.4548736 -2318.2723 0 1598300 -2318.2723 -2318.2723 -1.5501784 -1.0976973 -2.0031606 -1.5496773 -2318.2723 0 1598400 -2318.2723 -2318.2723 -0.21033192 -0.18811633 -0.59953199 0.15665255 -2318.2723 0 1598500 -2318.2723 -2318.2723 -0.1799438 -0.22390217 -0.43913721 0.12320797 -2318.2723 0 1598600 -2318.2723 -2318.2723 0.016493444 0.0063158508 -0.038678162 0.081842642 -2318.2723 0 1598700 -2318.2723 -2318.2723 5.3731751e-05 8.3377625e-05 0.0001094215 -3.1603868e-05 -2318.2723 0 1598800 -2318.2723 -2318.2723 2.081203e-06 1.0317794e-05 1.3823724e-06 -5.4565576e-06 -2318.2723 0 1598827 -2318.2723 -2318.2723 -7.0627996e-06 -5.3910118e-06 -6.9750371e-06 -8.8223499e-06 -2318.2723 0 Loop time of 1.5177 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.20785348 -2318.27231413 -2318.27231413 Force two-norm initial, final = 16.2315 2.00932e-08 Force max component initial, final = 14.6084 9.52498e-09 Final line search alpha, max atom move = 1 9.52498e-09 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0994 | 1.0994 | 1.0994 | 0.0 | 72.44 Neigh | 0.2328 | 0.2328 | 0.2328 | 0.0 | 15.34 Comm | 0.060672 | 0.060672 | 0.060672 | 0.0 | 4.00 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.05 Other | | 0.1238 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 259 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598827 -2317.3017 -2317.3017 4605.5157 -2693.0171 3433.3322 13076.232 -2317.3017 0 1598900 -2317.3592 -2317.3592 -901.91791 -2102.0555 -583.38859 -20.309612 -2317.3592 0 1599000 -2317.36 -2317.36 118.76421 43.992943 191.07623 121.22346 -2317.36 0 1599100 -2317.36 -2317.36 -0.31295757 0.88926792 -5.7506585 3.9225178 -2317.36 0 1599200 -2317.36 -2317.36 5.0947334 3.7942056 -1.8845724 13.374567 -2317.36 0 1599300 -2317.36 -2317.36 -4.6041185 -3.1761434 -1.3639948 -9.2722172 -2317.36 0 1599400 -2317.36 -2317.36 -0.018984008 -0.064609505 -0.0029906337 0.010648116 -2317.36 0 1599435 -2317.36 -2317.36 0.0039353598 -0.0064510686 0.018002368 0.00025478014 -2317.36 0 Loop time of 0.996579 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.30166912 -2317.36003401 -2317.36003401 Force two-norm initial, final = 15.4638 2.32515e-05 Force max component initial, final = 14.1226 1.94473e-05 Final line search alpha, max atom move = 1 1.94473e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66915 | 0.66915 | 0.66915 | 0.0 | 67.14 Neigh | 0.20987 | 0.20987 | 0.20987 | 0.0 | 21.06 Comm | 0.041298 | 0.041298 | 0.041298 | 0.0 | 4.14 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.05 Other | | 0.07562 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 233 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599435 -2316.5303 -2316.5303 3901.889 -2214.0525 2755.8998 11163.82 -2316.5303 0 1599500 -2316.5723 -2316.5723 -255.31003 -295.89844 -611.91418 141.88254 -2316.5723 0 1599600 -2316.5735 -2316.5735 -0.80091547 7.6102383 1.7596446 -11.772629 -2316.5735 0 1599700 -2316.5735 -2316.5735 15.486854 9.7331305 11.109112 25.618321 -2316.5735 0 1599800 -2316.5735 -2316.5735 -9.6737723 19.177488 -31.543791 -16.655013 -2316.5735 0 1599900 -2316.5735 -2316.5735 0.083620606 0.06460186 0.067183077 0.11907688 -2316.5735 0 1599931 -2316.5735 -2316.5735 0.18415155 -0.52045543 1.1403959 -0.067485804 -2316.5735 0 Loop time of 0.851066 on 1 procs for 496 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.5302821 -2316.57353643 -2316.57353643 Force two-norm initial, final = 13.1486 0.0013888 Force max component initial, final = 12.0606 0.00123226 Final line search alpha, max atom move = 1 0.00123226 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5455 | 0.5455 | 0.5455 | 0.0 | 64.10 Neigh | 0.20676 | 0.20676 | 0.20676 | 0.0 | 24.29 Comm | 0.036418 | 0.036418 | 0.036418 | 0.0 | 4.28 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.05 Other | | 0.06187 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59771 ave 59771 max 59771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59771 Ave neighs/atom = 515.267 Neighbor list builds = 229 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599931 -2315.9265 -2315.9265 3158.4105 -1547.0181 2121.9153 8900.3344 -2315.9265 0 1600000 -2315.9533 -2315.9533 98.181806 107.41126 -44.44996 231.58412 -2315.9533 0 1600100 -2315.9537 -2315.9537 26.809795 41.082828 14.566645 24.779911 -2315.9537 0 1600200 -2315.9537 -2315.9537 -0.77867491 -3.9250179 -2.3956079 3.9846011 -2315.9537 0 1600300 -2315.9537 -2315.9537 -10.088346 -5.4353279 -7.9801395 -16.84957 -2315.9537 0 1600400 -2315.9537 -2315.9537 0.75387843 0.39801914 -0.82494726 2.6885634 -2315.9537 0 1600500 -2315.9537 -2315.9537 -0.10340401 0.053729334 -0.43451111 0.070569731 -2315.9537 0 1600600 -2315.9537 -2315.9537 -0.27273971 0.11586174 -0.096630785 -0.83745009 -2315.9537 0 1600651 -2315.9537 -2315.9537 0.01715667 0.025165123 -0.028693659 0.054998546 -2315.9537 0 Loop time of 1.14268 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.92649333 -2315.95374866 -2315.95374866 Force two-norm initial, final = 10.4145 0.000191828 Force max component initial, final = 9.61769 5.94303e-05 Final line search alpha, max atom move = 1 5.94303e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79087 | 0.79087 | 0.79087 | 0.0 | 69.21 Neigh | 0.21463 | 0.21463 | 0.21463 | 0.0 | 18.78 Comm | 0.046954 | 0.046954 | 0.046954 | 0.0 | 4.11 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.05 Other | | 0.08947 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 238 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600651 -2315.5075 -2315.5075 2153.9328 -1132.2062 1438.5225 6155.4822 -2315.5075 0 1600700 -2315.5203 -2315.5203 111.22784 264.10192 -58.52312 128.10472 -2315.5203 0 1600800 -2315.5208 -2315.5208 -8.0894045 -12.617766 -13.535157 1.8847101 -2315.5208 0 1600900 -2315.5208 -2315.5208 12.015702 -5.9101558 10.065376 31.891886 -2315.5208 0 1601000 -2315.5208 -2315.5208 -4.5305617 0.74618705 -4.1470607 -10.190812 -2315.5208 0 1601100 -2315.5208 -2315.5208 0.28421896 -0.1233345 0.63711125 0.33888014 -2315.5208 0 1601200 -2315.5208 -2315.5208 -0.20805748 -0.25675117 -0.014234098 -0.35318718 -2315.5208 0 1601300 -2315.5208 -2315.5208 -0.075048802 -0.2031841 -0.024723037 0.002760735 -2315.5208 0 1601400 -2315.5208 -2315.5208 -0.15094894 -0.1366283 -0.11748425 -0.19873427 -2315.5208 0 1601494 -2315.5208 -2315.5208 1.4759771e-05 -0.00049387024 0.00053842392 -2.7437233e-07 -2315.5208 0 Loop time of 1.27365 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.50753532 -2315.52083084 -2315.52083084 Force two-norm initial, final = 7.20918 1.25216e-06 Force max component initial, final = 6.65299 5.82015e-07 Final line search alpha, max atom move = 1 5.82015e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92581 | 0.92581 | 0.92581 | 0.0 | 72.69 Neigh | 0.19005 | 0.19005 | 0.19005 | 0.0 | 14.92 Comm | 0.051346 | 0.051346 | 0.051346 | 0.0 | 4.03 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.06 Other | | 0.1056 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 210 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601494 -2315.2802 -2315.2802 1146.587 -642.9109 736.77521 3345.8968 -2315.2802 0 1601500 -2315.2828 -2315.2828 -273.03106 -595.91022 427.47011 -650.65308 -2315.2828 0 1601600 -2315.2841 -2315.2841 -13.629066 405.95004 -349.71413 -97.123104 -2315.2841 0 1601700 -2315.2842 -2315.2842 -7.0653855 7.0612071 -13.358876 -14.898487 -2315.2842 0 1601800 -2315.2842 -2315.2842 0.099821077 -0.52466656 0.13657371 0.68755608 -2315.2842 0 1601900 -2315.2842 -2315.2842 0.20448448 0.33852495 -0.28890559 0.56383408 -2315.2842 0 1602000 -2315.2842 -2315.2842 -0.031817615 -0.03570596 -0.0082749855 -0.051471899 -2315.2842 0 1602100 -2315.2842 -2315.2842 -0.000199034 0.00090744961 -0.00066208815 -0.00084246348 -2315.2842 0 1602200 -2315.2842 -2315.2842 2.1023249e-06 2.0113751e-06 2.1891e-06 2.1064995e-06 -2315.2842 0 1602228 -2315.2842 -2315.2842 9.6016232e-08 7.9196101e-08 1.0241482e-07 1.0643777e-07 -2315.2842 0 Loop time of 1.0533 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 = -2315.28018649 -2315.28418604 -2315.28418604 Force two-norm initial, final = 3.91424 2.79798e-10 Force max component initial, final = 3.61685 1.15056e-10 Final line search alpha, max atom move = 1 1.15056e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80376 | 0.80376 | 0.80376 | 0.0 | 76.31 Neigh | 0.11598 | 0.11598 | 0.11598 | 0.0 | 11.01 Comm | 0.041129 | 0.041129 | 0.041129 | 0.0 | 3.90 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.06 Other | | 0.09164 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602228 -2315.2461 -2315.2461 191.94997 -99.708076 124.16665 551.39133 -2315.2461 0 1602300 -2315.2462 -2315.2462 -8.996005 -6.252472 -60.186884 39.451341 -2315.2462 0 1602400 -2315.2462 -2315.2462 -0.95723836 1.1348256 -3.4612042 -0.54533643 -2315.2462 0 1602500 -2315.2462 -2315.2462 -1.1135763 -0.076494216 -1.6265897 -1.6376449 -2315.2462 0 1602600 -2315.2462 -2315.2462 1.2981004 0.51127154 1.0930885 2.2899411 -2315.2462 0 1602608 -2315.2462 -2315.2462 0.089758023 0.24411311 0.1037955 -0.078634541 -2315.2462 0 Loop time of 0.563118 on 1 procs for 380 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.24606362 -2315.24617621 -2315.24617621 Force two-norm initial, final = 0.645227 0.000526357 Force max component initial, final = 0.59609 0.000263906 Final line search alpha, max atom move = 1 0.000263906 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42398 | 0.42398 | 0.42398 | 0.0 | 75.29 Neigh | 0.069299 | 0.069299 | 0.069299 | 0.0 | 12.31 Comm | 0.02181 | 0.02181 | 0.02181 | 0.0 | 3.87 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.06 Other | | 0.0476 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 1602608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602608 -2315.4055 -2315.4055 -794.3454 378.47958 -500.54686 -2260.9689 -2315.4055 0 1602700 -2315.4072 -2315.4072 5.4873136 -8.1994262 23.558929 1.1024376 -2315.4072 0 1602800 -2315.4072 -2315.4072 -11.839078 -15.431638 -14.446934 -5.6386624 -2315.4072 0 1602900 -2315.4072 -2315.4072 1.7557278 4.3123971 0.016716584 0.93806962 -2315.4072 0 1603000 -2315.4072 -2315.4072 0.11187285 0.071796879 0.14099734 0.12282433 -2315.4072 0 1603100 -2315.4072 -2315.4072 -0.015764022 -0.027784705 0.0018256745 -0.021333034 -2315.4072 0 1603153 -2315.4072 -2315.4072 0.053338613 -0.0064477776 0.1075259 0.058937714 -2315.4072 0 Loop time of 0.848106 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.40545863 -2315.40724554 -2315.40724554 Force two-norm initial, final = 2.62825 0.00013675 Force max component initial, final = 2.44429 0.000116238 Final line search alpha, max atom move = 1 0.000116238 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60916 | 0.60916 | 0.60916 | 0.0 | 71.83 Neigh | 0.13607 | 0.13607 | 0.13607 | 0.0 | 16.04 Comm | 0.034009 | 0.034009 | 0.034009 | 0.0 | 4.01 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.05 Other | | 0.06829 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603153 -2315.7582 -2315.7582 -1571.8054 970.20371 -964.10374 -4721.516 -2315.7582 0 1603200 -2315.7663 -2315.7663 -37.640349 -8.8723679 -13.092995 -90.955684 -2315.7663 0 1603300 -2315.7667 -2315.7667 5.581396 -1.1740779 18.230171 -0.31190539 -2315.7667 0 1603400 -2315.7667 -2315.7667 1.3451698 0.27676414 -0.12575539 3.8845008 -2315.7667 0 1603500 -2315.7667 -2315.7667 1.1659018 2.1177468 3.1439918 -1.7640331 -2315.7667 0 1603600 -2315.7667 -2315.7667 -0.0015257342 0.0045765118 -0.0067734476 -0.0023802668 -2315.7667 0 1603700 -2315.7667 -2315.7667 -0.049059978 -0.033803587 -0.060861588 -0.05251476 -2315.7667 0 1603800 -2315.7667 -2315.7667 -0.0022061466 -0.10049174 0.011146075 0.08272723 -2315.7667 0 1603900 -2315.7667 -2315.7667 0.012169009 0.033212969 0.031828285 -0.028534227 -2315.7667 0 1604000 -2315.7667 -2315.7667 0.0018943258 0.002285455 0.0024799049 0.00091761746 -2315.7667 0 1604013 -2315.7667 -2315.7667 0.0028221728 0.0036094121 0.0027198611 0.0021372452 -2315.7667 0 Loop time of 1.26132 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.75818115 -2315.76670087 -2315.76670087 Force two-norm initial, final = 5.52423 6.04359e-06 Force max component initial, final = 5.10405 3.9013e-06 Final line search alpha, max atom move = 1 3.9013e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95902 | 0.95902 | 0.95902 | 0.0 | 76.03 Neigh | 0.14712 | 0.14712 | 0.14712 | 0.0 | 11.66 Comm | 0.047978 | 0.047978 | 0.047978 | 0.0 | 3.80 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.06 Other | | 0.1063 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 162 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604013 -2316.2984 -2316.2984 -2548.1376 1329.9707 -1687.2406 -7287.1429 -2316.2984 0 1604100 -2316.3184 -2316.3184 -87.781794 -76.548727 55.079101 -241.87575 -2316.3184 0 1604200 -2316.3185 -2316.3185 11.48943 0.5152112 17.296649 16.656431 -2316.3185 0 1604300 -2316.3185 -2316.3185 -3.4243885 -3.8985197 -3.0900802 -3.2845656 -2316.3185 0 1604400 -2316.3185 -2316.3185 2.0831833 3.1446099 0.57067284 2.5342672 -2316.3185 0 1604500 -2316.3185 -2316.3185 -0.86739243 -1.1198378 0.092490394 -1.5748299 -2316.3185 0 1604565 -2316.3185 -2316.3185 0.1546118 0.20829733 0.2801496 -0.024611546 -2316.3185 0 Loop time of 0.918173 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 = -2316.29841237 -2316.31853564 -2316.31853564 Force two-norm initial, final = 8.52572 0.000390691 Force max component initial, final = 7.87664 0.000302764 Final line search alpha, max atom move = 1 0.000302764 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61852 | 0.61852 | 0.61852 | 0.0 | 67.36 Neigh | 0.19254 | 0.19254 | 0.19254 | 0.0 | 20.97 Comm | 0.037822 | 0.037822 | 0.037822 | 0.0 | 4.12 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.05 Other | | 0.06875 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 212 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604565 -2317.0113 -2317.0113 -3283.0875 1796.7366 -2236.4045 -9409.5944 -2317.0113 0 1604600 -2317.0439 -2317.0439 -79.666975 -164.82499 55.494339 -129.67028 -2317.0439 0 1604700 -2317.0457 -2317.0457 4.9966494 5.6333778 24.111675 -14.755105 -2317.0457 0 1604800 -2317.0457 -2317.0457 -5.1056619 -7.3803699 0.52545407 -8.4620699 -2317.0457 0 1604900 -2317.0457 -2317.0457 -3.6979922 -3.1645753 -3.257914 -4.6714871 -2317.0457 0 1605000 -2317.0457 -2317.0457 1.949281 -1.4449448 -1.7136784 9.0064663 -2317.0457 0 1605100 -2317.0457 -2317.0457 -0.81602399 -0.036788982 0.17152243 -2.5828054 -2317.0457 0 1605200 -2317.0457 -2317.0457 -0.072303681 0.39769472 -0.65852012 0.043914352 -2317.0457 0 1605266 -2317.0457 -2317.0457 0.019084867 -0.0082823973 0.17607584 -0.11053884 -2317.0457 0 Loop time of 1.10888 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.01126997 -2317.0457102 -2317.0457102 Force two-norm initial, final = 11.0425 0.000238613 Force max component initial, final = 10.1689 0.000190247 Final line search alpha, max atom move = 1 0.000190247 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78386 | 0.78386 | 0.78386 | 0.0 | 70.69 Neigh | 0.19295 | 0.19295 | 0.19295 | 0.0 | 17.40 Comm | 0.044487 | 0.044487 | 0.044487 | 0.0 | 4.01 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.05 Other | | 0.08686 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 212 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605266 -2317.8693 -2317.8693 -3943.6674 2165.0041 -2835.4231 -11160.583 -2317.8693 0 1605300 -2317.9146 -2317.9146 -181.166 -277.58647 -228.54734 -37.364207 -2317.9146 0 1605400 -2317.9183 -2317.9183 10.862718 -0.18771517 30.910242 1.8656284 -2317.9183 0 1605500 -2317.9184 -2317.9184 74.275218 144.65048 142.57417 -64.398999 -2317.9184 0 1605600 -2317.9184 -2317.9184 -6.3468153 -14.203683 10.117983 -14.954747 -2317.9184 0 1605700 -2317.9184 -2317.9184 0.58414576 -0.29312947 1.209574 0.83599275 -2317.9184 0 1605800 -2317.9184 -2317.9184 0.16756532 0.36985046 -0.38111409 0.5139596 -2317.9184 0 1605900 -2317.9184 -2317.9184 0.093686094 -0.47965835 0.8259092 -0.065192575 -2317.9184 0 1606000 -2317.9184 -2317.9184 0.19352923 1.040915 0.41743538 -0.87776274 -2317.9184 0 1606037 -2317.9184 -2317.9184 0.013040417 0.010046668 0.14160116 -0.11252658 -2317.9184 0 Loop time of 1.19516 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 = -2317.869285 -2317.91836953 -2317.91836953 Force two-norm initial, final = 13.1466 0.000373988 Force max component initial, final = 12.0584 0.000152958 Final line search alpha, max atom move = 1 0.000152958 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8606 | 0.8606 | 0.8606 | 0.0 | 72.01 Neigh | 0.19097 | 0.19097 | 0.19097 | 0.0 | 15.98 Comm | 0.047211 | 0.047211 | 0.047211 | 0.0 | 3.95 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.06 Other | | 0.09555 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 210 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606037 -2318.8207 -2318.8207 -4270.2179 2686.5762 -3322.4683 -12174.762 -2318.8207 0 1606100 -2318.877 -2318.877 -144.43553 -2.2412203 231.73212 -662.79749 -2318.877 0 1606200 -2318.8794 -2318.8794 -21.864435 -44.093006 -30.220634 8.7203337 -2318.8794 0 1606300 -2318.8796 -2318.8796 3.7122027 0.15948041 7.4820269 3.495101 -2318.8796 0 1606400 -2318.8796 -2318.8796 -0.52520198 -1.6491143 0.097589411 -0.024081091 -2318.8796 0 1606500 -2318.8796 -2318.8796 0.21331496 -0.25589564 0.64119543 0.25464509 -2318.8796 0 1606553 -2318.8796 -2318.8796 -0.12861526 -0.078625829 -0.10317287 -0.20404708 -2318.8796 0 Loop time of 0.882955 on 1 procs for 516 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.82070631 -2318.8795791 -2318.8795791 Force two-norm initial, final = 14.4641 0.000350631 Force max component initial, final = 13.1505 0.000220413 Final line search alpha, max atom move = 1 0.000220413 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57768 | 0.57768 | 0.57768 | 0.0 | 65.43 Neigh | 0.20247 | 0.20247 | 0.20247 | 0.0 | 22.93 Comm | 0.037215 | 0.037215 | 0.037215 | 0.0 | 4.21 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.05 Other | | 0.06507 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 220 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606553 -2319.7697 -2319.7697 -4096.6295 3181.8402 -3753.2462 -11718.482 -2319.7697 0 1606600 -2319.8232 -2319.8232 997.54998 337.77021 1100.0448 1554.8349 -2319.8232 0 1606700 -2319.8263 -2319.8263 -73.131245 -80.483676 -126.97175 -11.938309 -2319.8263 0 1606800 -2319.8265 -2319.8265 -29.066734 -65.225448 10.805749 -32.780502 -2319.8265 0 1606900 -2319.8265 -2319.8265 -8.0992896 -13.350606 -21.542813 10.59555 -2319.8265 0 1607000 -2319.8265 -2319.8265 -3.995301 -3.2049281 -6.197435 -2.58354 -2319.8265 0 1607100 -2319.8265 -2319.8265 -0.010374001 -0.015228971 -0.015886859 -6.1735169e-06 -2319.8265 0 1607200 -2319.8265 -2319.8265 -0.00014198973 -0.00013646606 -5.1942494e-05 -0.00023756063 -2319.8265 0 1607300 -2319.8265 -2319.8265 -3.7254861e-05 -3.332008e-05 -3.9792378e-05 -3.8652126e-05 -2319.8265 0 1607328 -2319.8265 -2319.8265 1.4954056e-08 1.3012104e-05 -1.4131419e-05 1.1641779e-06 -2319.8265 0 Loop time of 1.27463 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.76970109 -2319.82649921 -2319.82649921 Force two-norm initial, final = 14.2423 2.09675e-08 Force max component initial, final = 12.654 1.52569e-08 Final line search alpha, max atom move = 1 1.52569e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86715 | 0.86715 | 0.86715 | 0.0 | 68.03 Neigh | 0.25595 | 0.25595 | 0.25595 | 0.0 | 20.08 Comm | 0.052885 | 0.052885 | 0.052885 | 0.0 | 4.15 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.05 Other | | 0.0978 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 280 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607328 -2320.5646 -2320.5646 -3278.183 3621.1985 -3985.6517 -9470.0959 -2320.5646 0 1607400 -2320.6028 -2320.6028 -945.22364 -553.49409 -1374.5651 -907.6117 -2320.6028 0 1607500 -2320.6032 -2320.6032 -34.575853 -65.359377 -2.0097679 -36.358412 -2320.6032 0 1607600 -2320.6032 -2320.6032 -0.98228659 -0.93917978 -0.66375269 -1.3439273 -2320.6032 0 1607700 -2320.6032 -2320.6032 -2.9381002 -2.3074438 -1.8653691 -4.6414877 -2320.6032 0 1607800 -2320.6032 -2320.6032 0.20360867 -0.18050985 1.3607831 -0.56944728 -2320.6032 0 1607900 -2320.6032 -2320.6032 -0.31872793 -0.60598919 -0.27349236 -0.076702238 -2320.6032 0 1608000 -2320.6032 -2320.6032 0.088178702 0.11609108 0.079980318 0.068464711 -2320.6032 0 1608008 -2320.6032 -2320.6032 -0.10827143 -0.080997829 -0.094399782 -0.14941669 -2320.6032 0 Loop time of 1.06421 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 = -2320.56455735 -2320.60317422 -2320.60317422 Force two-norm initial, final = 12.176 0.00025299 Force max component initial, final = 10.2232 0.00016131 Final line search alpha, max atom move = 1 0.00016131 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76343 | 0.76343 | 0.76343 | 0.0 | 71.74 Neigh | 0.17198 | 0.17198 | 0.17198 | 0.0 | 16.16 Comm | 0.042735 | 0.042735 | 0.042735 | 0.0 | 4.02 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.05 Other | | 0.08536 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 190 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608008 -2320.9971 -2320.9971 -1673.4906 3951.429 -3962.2224 -5009.6785 -2320.9971 0 1608100 -2321.0085 -2321.0085 -123.30654 -56.921628 -46.088112 -266.90988 -2321.0085 0 1608200 -2321.0086 -2321.0086 6.8125314 5.3436283 8.4383888 6.6555772 -2321.0086 0 1608300 -2321.0086 -2321.0086 6.8402307 12.445408 0.031596582 8.0436876 -2321.0086 0 1608400 -2321.0086 -2321.0086 -0.34912593 -0.9877038 0.24571749 -0.30539146 -2321.0086 0 1608478 -2321.0086 -2321.0086 -0.15088227 0.27645159 -0.56439942 -0.16469898 -2321.0086 0 Loop time of 0.734963 on 1 procs for 470 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.99706801 -2321.0085963 -2321.0085963 Force two-norm initial, final = 8.2835 0.000955673 Force max component initial, final = 5.40689 0.000609189 Final line search alpha, max atom move = 1 0.000609189 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5274 | 0.5274 | 0.5274 | 0.0 | 71.76 Neigh | 0.11829 | 0.11829 | 0.11829 | 0.0 | 16.09 Comm | 0.029825 | 0.029825 | 0.029825 | 0.0 | 4.06 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.05 Other | | 0.05896 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608478 -2320.8579 -2320.8579 738.11444 4022.1712 -3568.0785 1760.2507 -2320.8579 0 1608500 -2320.8597 -2320.8597 -54.651035 -71.666468 -87.175985 -5.1106526 -2320.8597 0 1608600 -2320.8598 -2320.8598 -1.8285828 -4.2008273 5.0876435 -6.3725646 -2320.8598 0 1608700 -2320.8598 -2320.8598 1.8833802 1.7161751 1.6941409 2.2398247 -2320.8598 0 1608800 -2320.8598 -2320.8598 -0.21760342 -0.51729298 -1.2689891 1.1334718 -2320.8598 0 1608900 -2320.8598 -2320.8598 0.13072805 0.0050591264 0.061499236 0.32562578 -2320.8598 0 1609000 -2320.8598 -2320.8598 -0.023326606 -0.024254112 -0.056002861 0.010277156 -2320.8598 0 1609100 -2320.8598 -2320.8598 -0.017225142 -0.020108413 -0.0074401093 -0.024126905 -2320.8598 0 1609200 -2320.8598 -2320.8598 -7.8816594e-05 1.0172049e-06 -0.00015598274 -8.1484244e-05 -2320.8598 0 1609300 -2320.8598 -2320.8598 -1.0610395e-06 1.8396858e-06 -9.734999e-07 -4.0493043e-06 -2320.8598 0 1609305 -2320.8598 -2320.8598 6.6983313e-07 4.9378922e-07 2.5194302e-06 -1.00372e-06 -2320.8598 0 Loop time of 1.14355 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 = -2320.85791228 -2320.85975846 -2320.85975846 Force two-norm initial, final = 6.13313 3.01149e-09 Force max component initial, final = 4.34063 2.71947e-09 Final line search alpha, max atom move = 1 2.71947e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9271 | 0.9271 | 0.9271 | 0.0 | 81.07 Neigh | 0.072177 | 0.072177 | 0.072177 | 0.0 | 6.31 Comm | 0.041652 | 0.041652 | 0.041652 | 0.0 | 3.64 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.06 Other | | 0.1018 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 1609305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609305 -2320.051 -2320.051 3711.3464 3728.9311 -2800.011 10205.119 -2320.051 0 1609400 -2320.089 -2320.089 -14.963215 373.81366 188.78071 -607.48401 -2320.089 0 1609500 -2320.0896 -2320.0896 -2.2669901 0.090014815 -19.636612 12.745627 -2320.0896 0 1609600 -2320.0896 -2320.0896 26.758977 28.294745 22.096691 29.885496 -2320.0896 0 1609700 -2320.0896 -2320.0896 -0.28552963 0.64364353 -0.38733007 -1.1129024 -2320.0896 0 1609800 -2320.0896 -2320.0896 0.27409738 0.033086697 -0.17109035 0.96029578 -2320.0896 0 1609877 -2320.0896 -2320.0896 0.0045006971 0.014320089 0.041985214 -0.042803212 -2320.0896 0 Loop time of 0.997519 on 1 procs for 572 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.05097645 -2320.08961709 -2320.08961709 Force two-norm initial, final = 12.57 0.000157384 Force max component initial, final = 11.0136 4.61916e-05 Final line search alpha, max atom move = 1 4.61916e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64129 | 0.64129 | 0.64129 | 0.0 | 64.29 Neigh | 0.24194 | 0.24194 | 0.24194 | 0.0 | 24.25 Comm | 0.042258 | 0.042258 | 0.042258 | 0.0 | 4.24 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.05 Other | | 0.07144 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 267 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609877 -2318.6807 -2318.6807 6451.7251 3032.0508 -1854.5281 18177.653 -2318.6807 0 1609900 -2318.7822 -2318.7822 501.33366 1202.1063 38.828747 263.0659 -2318.7822 0 1610000 -2318.7956 -2318.7956 -82.317682 13.463015 66.272687 -326.68875 -2318.7956 0 1610100 -2318.7957 -2318.7957 -5.371797 -33.027641 69.046172 -52.133922 -2318.7957 0 1610200 -2318.7957 -2318.7957 2.3327502 15.568022 -19.201423 10.631652 -2318.7957 0 1610300 -2318.7957 -2318.7957 0.12409194 0.097967872 0.083386402 0.19092153 -2318.7957 0 1610400 -2318.7957 -2318.7957 0.2994489 0.16265467 0.23464515 0.50104687 -2318.7957 0 1610426 -2318.7957 -2318.7957 0.13722185 0.28262137 -0.20873205 0.33777623 -2318.7957 0 Loop time of 0.911404 on 1 procs for 549 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.68071517 -2318.79570192 -2318.79570192 Force two-norm initial, final = 20.8655 0.000539217 Force max component initial, final = 19.622 0.000364584 Final line search alpha, max atom move = 1 0.000364584 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61565 | 0.61565 | 0.61565 | 0.0 | 67.55 Neigh | 0.18939 | 0.18939 | 0.18939 | 0.0 | 20.78 Comm | 0.03748 | 0.03748 | 0.03748 | 0.0 | 4.11 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.05 Other | | 0.06828 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 208 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610426 -2316.9955 -2316.9955 8327.3222 1997.1891 -1006.9359 23991.713 -2316.9955 0 1610500 -2317.1797 -2317.1797 9.6839368 68.616387 32.237412 -71.801988 -2317.1797 0 1610600 -2317.183 -2317.183 -6.1942793 -14.308485 -9.1340402 4.8596869 -2317.183 0 1610700 -2317.1831 -2317.1831 16.425233 -3.6808659 41.474195 11.482371 -2317.1831 0 1610800 -2317.1831 -2317.1831 1.9649283 -10.166348 18.475315 -2.414182 -2317.1831 0 1610900 -2317.1831 -2317.1831 3.1591557 4.6730142 0.9157196 3.8887332 -2317.1831 0 1611000 -2317.1831 -2317.1831 0.07261778 -0.022243773 0.11593647 0.12416064 -2317.1831 0 1611042 -2317.1831 -2317.1831 0.099103038 0.026745647 0.17072857 0.099834897 -2317.1831 0 Loop time of 1.04403 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.99547032 -2317.1830704 -2317.1830704 Force two-norm initial, final = 27.1462 0.00030982 Force max component initial, final = 25.9079 0.000184456 Final line search alpha, max atom move = 1 0.000184456 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68978 | 0.68978 | 0.68978 | 0.0 | 66.07 Neigh | 0.23347 | 0.23347 | 0.23347 | 0.0 | 22.36 Comm | 0.04335 | 0.04335 | 0.04335 | 0.0 | 4.15 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.05 Other | | 0.07676 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 256 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611042 -2315.2343 -2315.2343 8876.9938 714.82158 -488.39203 26404.552 -2315.2343 0 1611100 -2315.4509 -2315.4509 -643.57063 -1517.76 -1987.0047 1574.0528 -2315.4509 0 1611200 -2315.4567 -2315.4567 -7.6303974 59.366107 -203.31684 121.05954 -2315.4567 0 1611300 -2315.4569 -2315.4569 -69.246905 -156.02582 -51.184888 -0.53000732 -2315.4569 0 1611400 -2315.4569 -2315.4569 7.4785673 4.4509565 4.3309867 13.653759 -2315.4569 0 1611500 -2315.4569 -2315.4569 0.04021425 -2.7218875 2.999348 -0.15681775 -2315.4569 0 1611600 -2315.4569 -2315.4569 0.54593273 0.37797045 0.71998403 0.5398437 -2315.4569 0 1611700 -2315.4569 -2315.4569 0.15559812 0.11949839 0.23644728 0.1108487 -2315.4569 0 1611800 -2315.4569 -2315.4569 0.035547349 0.03329729 0.036918072 0.036426684 -2315.4569 0 1611900 -2315.4569 -2315.4569 0.0003079727 0.0023053611 0.003694397 -0.00507584 -2315.4569 0 1612000 -2315.4569 -2315.4569 -1.3162687e-06 -1.1998184e-06 -6.459056e-07 -2.103082e-06 -2315.4569 0 1612100 -2315.4569 -2315.4569 -1.7575149e-07 -8.615767e-07 -3.8828434e-07 7.2260658e-07 -2315.4569 0 1612108 -2315.4569 -2315.4569 -2.2771073e-10 -8.2951124e-08 -5.324115e-08 1.3550914e-07 -2315.4569 0 Loop time of 1.61646 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 = -2315.23425358 -2315.45690793 -2315.45690793 Force two-norm initial, final = 29.7761 3.4284e-10 Force max component initial, final = 28.5276 1.46393e-10 Final line search alpha, max atom move = 1 1.46393e-10 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1927 | 1.1927 | 1.1927 | 0.0 | 73.79 Neigh | 0.2275 | 0.2275 | 0.2275 | 0.0 | 14.07 Comm | 0.063035 | 0.063035 | 0.063035 | 0.0 | 3.90 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.05 Other | | 0.1321 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 251 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612108 -2313.5527 -2313.5527 8795.4114 -154.23311 -67.082996 26607.55 -2313.5527 0 1612200 -2313.7726 -2313.7726 121.07551 64.634761 48.51698 250.0748 -2313.7726 0 1612300 -2313.7729 -2313.7729 -10.199441 -21.603886 -27.413066 18.418629 -2313.7729 0 1612400 -2313.7729 -2313.7729 63.290924 42.66013 162.29774 -15.0851 -2313.7729 0 1612500 -2313.773 -2313.773 -1.5239136 -1.7566659 -1.3141478 -1.500927 -2313.773 0 1612600 -2313.773 -2313.773 0.15266057 0.31654749 -0.25259963 0.39403386 -2313.773 0 1612700 -2313.773 -2313.773 1.7091274 1.7536867 1.5576655 1.8160302 -2313.773 0 1612800 -2313.773 -2313.773 -0.12204229 -0.1582324 -0.17192101 -0.035973457 -2313.773 0 1612890 -2313.773 -2313.773 1.1296699e-05 2.9698935e-05 -0.00020232744 0.0002065186 -2313.773 0 Loop time of 1.26261 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.5526807 -2313.77295808 -2313.77295808 Force two-norm initial, final = 29.9694 3.24231e-07 Force max component initial, final = 28.763 2.23234e-07 Final line search alpha, max atom move = 1 2.23234e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8765 | 0.8765 | 0.8765 | 0.0 | 69.42 Neigh | 0.23531 | 0.23531 | 0.23531 | 0.0 | 18.64 Comm | 0.05161 | 0.05161 | 0.05161 | 0.0 | 4.09 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.05 Other | | 0.09835 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 259 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612890 -2312.0234 -2312.0234 8294.2597 -597.31651 209.84598 25270.25 -2312.0234 0 1612900 -2312.1814 -2312.1814 2407.7469 3926.8903 -1093.6363 4389.9866 -2312.1814 0 1613000 -2312.2177 -2312.2177 95.010374 75.839421 107.8187 101.373 -2312.2177 0 1613100 -2312.2193 -2312.2193 20.106976 50.277425 -25.126877 35.170381 -2312.2193 0 1613200 -2312.2193 -2312.2193 0.3267772 -9.6040034 1.3588914 9.2254437 -2312.2193 0 1613300 -2312.2193 -2312.2193 -3.5604658 -0.28322858 -2.8730859 -7.525083 -2312.2193 0 1613400 -2312.2193 -2312.2193 2.1029575 2.3459063 4.5547399 -0.59177361 -2312.2193 0 1613490 -2312.2193 -2312.2193 0.15274558 0.072769531 0.22298322 0.162484 -2312.2193 0 Loop time of 0.976186 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.02341719 -2312.21933837 -2312.21933837 Force two-norm initial, final = 28.4438 0.000346374 Force max component initial, final = 27.3328 0.000241302 Final line search alpha, max atom move = 1 0.000241302 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66826 | 0.66826 | 0.66826 | 0.0 | 68.46 Neigh | 0.19115 | 0.19115 | 0.19115 | 0.0 | 19.58 Comm | 0.04057 | 0.04057 | 0.04057 | 0.0 | 4.16 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.05 Other | | 0.07557 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 Neighbor list builds = 211 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613490 -2310.6824 -2310.6824 7451.2586 -938.26231 303.48323 22988.555 -2310.6824 0 1613500 -2310.8104 -2310.8104 2468.2957 5023.1176 -2067.4698 4449.2392 -2310.8104 0 1613600 -2310.8411 -2310.8411 -138.8326 -254.40805 84.953456 -247.04322 -2310.8411 0 1613700 -2310.8421 -2310.8421 -5.8162515 -9.6280864 -29.412753 21.592085 -2310.8421 0 1613800 -2310.8422 -2310.8422 -5.3448724 7.7402578 -16.867954 -6.9069209 -2310.8422 0 1613900 -2310.8422 -2310.8422 0.90824255 4.5861709 0.68101988 -2.5424631 -2310.8422 0 1614000 -2310.8422 -2310.8422 -1.0469883 -0.61528484 -0.52400117 -2.0016788 -2310.8422 0 1614097 -2310.8422 -2310.8422 0.53803004 0.012518995 0.57326382 1.0283073 -2310.8422 0 Loop time of 1.05082 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 = -2310.68239186 -2310.84216077 -2310.84216077 Force two-norm initial, final = 25.8624 0.00140637 Force max component initial, final = 24.8787 0.00111284 Final line search alpha, max atom move = 1 0.00111284 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6761 | 0.6761 | 0.6761 | 0.0 | 64.34 Neigh | 0.2522 | 0.2522 | 0.2522 | 0.0 | 24.00 Comm | 0.045191 | 0.045191 | 0.045191 | 0.0 | 4.30 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.05 Other | | 0.07667 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 Neighbor list builds = 279 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614097 -2309.5383 -2309.5383 6331.1804 -1148.6153 280.12121 19862.035 -2309.5383 0 1614100 -2309.5547 -2309.5547 7132.3296 2850.8081 1325.4234 17220.757 -2309.5547 0 1614200 -2309.659 -2309.659 -220.19625 -221.94059 56.802578 -495.45074 -2309.659 0 1614300 -2309.6594 -2309.6594 3.1933 -0.8643583 -4.149021 14.593279 -2309.6594 0 1614400 -2309.6594 -2309.6594 -2.0059104 -3.1433991 -0.89410444 -1.9802277 -2309.6594 0 1614500 -2309.6594 -2309.6594 1.3142571 1.556122 4.224525 -1.8378758 -2309.6594 0 1614600 -2309.6594 -2309.6594 -1.6554037 -2.2991342 3.0669293 -5.7340062 -2309.6594 0 1614700 -2309.6594 -2309.6594 0.24771003 0.13331389 -0.15134525 0.76116143 -2309.6594 0 1614800 -2309.6594 -2309.6594 0.0064660477 -0.0027316318 0.0081847595 0.013945015 -2309.6594 0 1614900 -2309.6594 -2309.6594 7.0625014e-05 0.00042283983 0.00039354692 -0.0006045117 -2309.6594 0 1615000 -2309.6594 -2309.6594 1.7917645e-05 -6.7556057e-05 0.00010191206 1.9396929e-05 -2309.6594 0 1615037 -2309.6594 -2309.6594 -4.7877487e-06 -3.752472e-06 -3.3922694e-06 -7.2185046e-06 -2309.6594 0 Loop time of 1.44425 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.5382848 -2309.65941911 -2309.65941911 Force two-norm initial, final = 22.3647 1.09255e-08 Force max component initial, final = 21.5063 7.81603e-09 Final line search alpha, max atom move = 1 7.81603e-09 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0471 | 1.0471 | 1.0471 | 0.0 | 72.50 Neigh | 0.2225 | 0.2225 | 0.2225 | 0.0 | 15.41 Comm | 0.057046 | 0.057046 | 0.057046 | 0.0 | 3.95 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.05 Other | | 0.1167 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59507 ave 59507 max 59507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59507 Ave neighs/atom = 512.991 Neighbor list builds = 246 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615037 -2308.5846 -2308.5846 5262.8788 -1217.1081 279.56199 16726.183 -2308.5846 0 1615100 -2308.6689 -2308.6689 55.233574 -239.57456 147.39179 257.8835 -2308.6689 0 1615200 -2308.6711 -2308.6711 -233.44049 -27.656265 -324.51799 -348.14721 -2308.6711 0 1615300 -2308.6712 -2308.6712 -9.1231155 11.306535 -3.7432597 -34.932622 -2308.6712 0 1615400 -2308.6712 -2308.6712 4.8402083 -1.2599677 8.2496743 7.5309184 -2308.6712 0 1615500 -2308.6712 -2308.6712 -1.4206806 6.4396178 -4.2265448 -6.4751148 -2308.6712 0 1615600 -2308.6712 -2308.6712 -0.61099325 -2.0460871 0.0054946894 0.20761269 -2308.6712 0 1615700 -2308.6712 -2308.6712 0.10760805 -0.00038942617 0.1424733 0.18074029 -2308.6712 0 1615800 -2308.6712 -2308.6712 0.0070938454 -0.064102024 -0.042838367 0.12822193 -2308.6712 0 1615900 -2308.6712 -2308.6712 1.1812817e-05 0.00010495009 9.1242537e-05 -0.00016075418 -2308.6712 0 1615992 -2308.6712 -2308.6712 -8.3263247e-08 -1.0164698e-06 -1.3588531e-06 2.1255332e-06 -2308.6712 0 Loop time of 1.50352 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 = -2308.58459785 -2308.67120625 -2308.67120625 Force two-norm initial, final = 18.8459 1.88388e-08 Force max component initial, final = 18.1192 3.90542e-09 Final line search alpha, max atom move = 1 3.90542e-09 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0644 | 1.0644 | 1.0644 | 0.0 | 70.79 Neigh | 0.25927 | 0.25927 | 0.25927 | 0.0 | 17.24 Comm | 0.060384 | 0.060384 | 0.060384 | 0.0 | 4.02 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.05 Other | | 0.1185 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 287 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615992 -2307.8133 -2307.8133 4273.0611 -1064.2147 262.84573 13620.552 -2307.8133 0 1616000 -2307.8518 -2307.8518 -2754.6838 -3031.195 -5776.364 543.50746 -2307.8518 0 1616100 -2307.8708 -2307.8708 -390.03984 -425.77181 -450.59531 -293.75239 -2307.8708 0 1616200 -2307.8713 -2307.8713 -8.9030965 -19.80881 -6.9701029 0.069623796 -2307.8713 0 1616300 -2307.8713 -2307.8713 0.98353065 17.426627 2.5307897 -17.006825 -2307.8713 0 1616400 -2307.8713 -2307.8713 3.6852858 -7.3404453 11.513147 6.883156 -2307.8713 0 1616500 -2307.8713 -2307.8713 -0.0051758234 0.041034122 -0.016727926 -0.039833666 -2307.8713 0 1616600 -2307.8713 -2307.8713 -0.014212415 -0.0023350929 0.010087768 -0.050389919 -2307.8713 0 1616700 -2307.8713 -2307.8713 4.1868583e-06 0.00061829908 -0.00056190656 -4.3831944e-05 -2307.8713 0 1616772 -2307.8713 -2307.8713 -4.8640947e-08 -2.2471697e-07 5.6508869e-08 2.2285262e-08 -2307.8713 0 Loop time of 1.20906 on 1 procs for 780 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.81329756 -2307.87128364 -2307.87128364 Force two-norm initial, final = 15.3474 5.24598e-10 Force max component initial, final = 14.7607 2.43616e-10 Final line search alpha, max atom move = 1 2.43616e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86812 | 0.86812 | 0.86812 | 0.0 | 71.80 Neigh | 0.19551 | 0.19551 | 0.19551 | 0.0 | 16.17 Comm | 0.048041 | 0.048041 | 0.048041 | 0.0 | 3.97 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.05 Other | | 0.09658 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 216 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616772 -2307.218 -2307.218 3165.2019 -1070.4593 148.19621 10417.869 -2307.218 0 1616800 -2307.2495 -2307.2495 510.71213 47.492082 1091.6329 393.01136 -2307.2495 0 1616900 -2307.2527 -2307.2527 -27.464954 261.50482 -234.39377 -109.50591 -2307.2527 0 1617000 -2307.2528 -2307.2528 -2.7874084 -13.421672 -3.9033178 8.9627651 -2307.2528 0 1617100 -2307.2528 -2307.2528 -3.5934647 -2.5509232 -3.2046286 -5.0248422 -2307.2528 0 1617200 -2307.2528 -2307.2528 -0.15431663 0.51422976 -0.42024335 -0.55693631 -2307.2528 0 1617300 -2307.2528 -2307.2528 -0.30615792 -0.1739109 1.044725 -1.7892879 -2307.2528 0 1617400 -2307.2528 -2307.2528 -0.079296448 0.076859471 -0.17162876 -0.14312005 -2307.2528 0 1617492 -2307.2528 -2307.2528 -0.15478706 -0.058591433 -0.20677204 -0.19899772 -2307.2528 0 Loop time of 1.09148 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.21798028 -2307.25282918 -2307.25282918 Force two-norm initial, final = 11.7674 0.000330377 Force max component initial, final = 11.2937 0.000224206 Final line search alpha, max atom move = 1 0.000224206 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80158 | 0.80158 | 0.80158 | 0.0 | 73.44 Neigh | 0.1576 | 0.1576 | 0.1576 | 0.0 | 14.44 Comm | 0.042558 | 0.042558 | 0.042558 | 0.0 | 3.90 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.06 Other | | 0.089 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 174 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617492 -2306.7902 -2306.7902 2364.0647 -635.7878 159.51823 7568.4636 -2306.7902 0 1617500 -2306.8021 -2306.8021 -1182.2925 -1405.3024 -2783.8261 642.25107 -2306.8021 0 1617600 -2306.8085 -2306.8085 -32.763034 -10.794746 -46.269751 -41.224607 -2306.8085 0 1617700 -2306.8086 -2306.8086 -2.6094324 -5.3032917 8.3627169 -10.887722 -2306.8086 0 1617800 -2306.8086 -2306.8086 3.3146118 -0.7570207 10.749369 -0.048512857 -2306.8086 0 1617900 -2306.8086 -2306.8086 -1.0913242 -2.2087194 -0.89351764 -0.1717354 -2306.8086 0 1618000 -2306.8086 -2306.8086 -0.8327657 -0.77089958 -0.75011538 -0.97728214 -2306.8086 0 1618100 -2306.8086 -2306.8086 -0.034497782 -0.033507434 -0.034914445 -0.035071466 -2306.8086 0 1618116 -2306.8086 -2306.8086 0.0015200032 0.00040887516 0.0023983428 0.0017527917 -2306.8086 0 Loop time of 1.02214 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 = -2306.79016348 -2306.80857468 -2306.80857468 Force two-norm initial, final = 8.52892 7.23482e-06 Force max component initial, final = 8.20681 2.60108e-06 Final line search alpha, max atom move = 1 2.60108e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69639 | 0.69639 | 0.69639 | 0.0 | 68.13 Neigh | 0.20529 | 0.20529 | 0.20529 | 0.0 | 20.08 Comm | 0.042087 | 0.042087 | 0.042087 | 0.0 | 4.12 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.05 Other | | 0.0777 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 226 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618116 -2306.5243 -2306.5243 1449.3544 -471.98646 135.84617 4684.2035 -2306.5243 0 1618200 -2306.5314 -2306.5314 -155.77436 107.49071 -273.87905 -300.93474 -2306.5314 0 1618300 -2306.5315 -2306.5315 -1.4801138 6.1335941 -16.097803 5.5238678 -2306.5315 0 1618400 -2306.5315 -2306.5315 3.5795324 2.8828413 6.0331417 1.8226143 -2306.5315 0 1618500 -2306.5315 -2306.5315 0.36175361 0.79713882 0.48972548 -0.20160346 -2306.5315 0 1618600 -2306.5315 -2306.5315 0.73597081 1.0667891 -0.33210831 1.4732316 -2306.5315 0 1618700 -2306.5315 -2306.5315 0.094192689 0.14397265 -0.043492637 0.18209805 -2306.5315 0 1618800 -2306.5315 -2306.5315 0.079123618 0.10527597 0.0079575103 0.12413737 -2306.5315 0 1618900 -2306.5315 -2306.5315 7.0450917e-05 -0.00035797139 1.7811492e-05 0.00055151265 -2306.5315 0 1619000 -2306.5315 -2306.5315 8.8810372e-06 9.3577332e-06 8.5772332e-06 8.7081452e-06 -2306.5315 0 1619077 -2306.5315 -2306.5315 7.8420489e-07 9.7078072e-07 7.9377577e-07 5.8805817e-07 -2306.5315 0 Loop time of 1.39996 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.52430874 -2306.53147391 -2306.53147391 Force two-norm initial, final = 5.28649 1.72443e-09 Force max component initial, final = 5.08026 1.053e-09 Final line search alpha, max atom move = 1 1.053e-09 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.069 | 1.069 | 1.069 | 0.0 | 76.36 Neigh | 0.15581 | 0.15581 | 0.15581 | 0.0 | 11.13 Comm | 0.054168 | 0.054168 | 0.054168 | 0.0 | 3.87 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.06 Other | | 0.12 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 172 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619077 -2306.4173 -2306.4173 568.32342 -148.36512 10.860789 1842.4746 -2306.4173 0 1619100 -2306.4183 -2306.4183 -31.204202 -65.207621 118.43313 -146.83812 -2306.4183 0 1619200 -2306.4184 -2306.4184 -11.572803 -29.09389 -22.181282 16.556763 -2306.4184 0 1619300 -2306.4184 -2306.4184 -1.4233641 -0.65283872 -2.1733791 -1.4438746 -2306.4184 0 1619400 -2306.4184 -2306.4184 0.10640936 0.90598845 -0.21519188 -0.37156849 -2306.4184 0 1619500 -2306.4184 -2306.4184 0.075550669 -0.011910584 0.1242641 0.11429849 -2306.4184 0 1619584 -2306.4184 -2306.4184 0.0029870233 0.0022020017 0.0065400712 0.00021899682 -2306.4184 0 Loop time of 0.772445 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.41726665 -2306.41844546 -2306.41844546 Force two-norm initial, final = 2.07879 1.2354e-05 Force max component initial, final = 1.9985 7.09421e-06 Final line search alpha, max atom move = 1 7.09421e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55492 | 0.55492 | 0.55492 | 0.0 | 71.84 Neigh | 0.12191 | 0.12191 | 0.12191 | 0.0 | 15.78 Comm | 0.031508 | 0.031508 | 0.031508 | 0.0 | 4.08 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.05 Other | | 0.0636 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59458 ave 59458 max 59458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59458 Ave neighs/atom = 512.569 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619584 -2306.4683 -2306.4683 -165.24226 208.51971 27.820188 -732.06667 -2306.4683 0 1619600 -2306.4685 -2306.4685 -174.40586 -255.05862 -29.603948 -238.555 -2306.4685 0 1619700 -2306.4685 -2306.4685 -2.5803321 -3.4683189 -10.433383 6.1607055 -2306.4685 0 1619800 -2306.4685 -2306.4685 -0.72484717 -1.2114767 -0.65567612 -0.30738873 -2306.4685 0 1619900 -2306.4685 -2306.4685 0.32983537 1.0968406 0.16871245 -0.27604688 -2306.4685 0 1619985 -2306.4685 -2306.4685 0.84653403 0.073073852 1.0470543 1.4194739 -2306.4685 0 Loop time of 0.595447 on 1 procs for 401 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.4683463 -2306.46854892 -2306.46854892 Force two-norm initial, final = 0.857205 0.0019175 Force max component initial, final = 0.794098 0.00153976 Final line search alpha, max atom move = 1 0.00153976 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43866 | 0.43866 | 0.43866 | 0.0 | 73.67 Neigh | 0.082379 | 0.082379 | 0.082379 | 0.0 | 13.83 Comm | 0.023871 | 0.023871 | 0.023871 | 0.0 | 4.01 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.06 Other | | 0.05011 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 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 : 1619985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619985 -2306.6768 -2306.6768 -1083.1155 268.52852 -71.282907 -3446.592 -2306.6768 0 1620000 -2306.6802 -2306.6802 543.14034 275.1575 71.453823 1282.8097 -2306.6802 0 1620100 -2306.6809 -2306.6809 19.333841 44.357413 -1.8012275 15.445336 -2306.6809 0 1620200 -2306.6809 -2306.6809 1.5015816 1.8397962 -0.3933664 3.0583149 -2306.6809 0 1620300 -2306.6809 -2306.6809 -2.2624127 2.7188256 -5.293035 -4.2130288 -2306.6809 0 1620400 -2306.6809 -2306.6809 0.32294669 -0.12974403 1.2997282 -0.20114407 -2306.6809 0 1620500 -2306.6809 -2306.6809 -0.025093711 0.078444966 -0.34305424 0.18932815 -2306.6809 0 1620600 -2306.6809 -2306.6809 -0.018415513 -0.19718182 0.14270956 -0.00077427928 -2306.6809 0 1620629 -2306.6809 -2306.6809 0.028177076 0.0080457975 -0.12110929 0.19759472 -2306.6809 0 Loop time of 0.957198 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.67681173 -2306.68090397 -2306.68090397 Force two-norm initial, final = 3.88128 0.00028105 Force max component initial, final = 3.73858 0.000214334 Final line search alpha, max atom move = 1 0.000214334 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7064 | 0.7064 | 0.7064 | 0.0 | 73.80 Neigh | 0.13245 | 0.13245 | 0.13245 | 0.0 | 13.84 Comm | 0.037978 | 0.037978 | 0.037978 | 0.0 | 3.97 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.06 Other | | 0.07965 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59470 ave 59470 max 59470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59470 Ave neighs/atom = 512.672 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620629 -2307.0457 -2307.0457 -1834.7001 616.24662 -124.46544 -5995.8813 -2307.0457 0 1620700 -2307.0582 -2307.0582 -137.96123 -187.5477 164.53032 -390.86632 -2307.0582 0 1620800 -2307.0584 -2307.0584 3.5022784 42.539715 6.4135075 -38.446387 -2307.0584 0 1620900 -2307.0584 -2307.0584 3.0216153 1.1124813 4.8628889 3.0894756 -2307.0584 0 1621000 -2307.0584 -2307.0584 -0.98977762 -5.0885028 0.25012609 1.8690438 -2307.0584 0 1621100 -2307.0584 -2307.0584 -0.059209021 -0.63018447 -0.11956738 0.57212479 -2307.0584 0 1621200 -2307.0584 -2307.0584 0.021341969 0.004731058 0.015163701 0.044131149 -2307.0584 0 1621300 -2307.0584 -2307.0584 0.033707333 0.048111738 0.028246335 0.024763924 -2307.0584 0 1621400 -2307.0584 -2307.0584 -0.0069177381 -0.0084246802 -0.012645274 0.00031673972 -2307.0584 0 1621500 -2307.0584 -2307.0584 4.9247129e-06 1.7382761e-05 4.9892966e-06 -7.5979189e-06 -2307.0584 0 1621555 -2307.0584 -2307.0584 1.193883e-08 8.4338373e-09 -1.274604e-08 4.0128693e-08 -2307.0584 0 Loop time of 1.33475 on 1 procs for 926 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.04572502 -2307.05840482 -2307.05840482 Force two-norm initial, final = 6.76797 1.31514e-10 Force max component initial, final = 6.50323 4.35241e-11 Final line search alpha, max atom move = 1 4.35241e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0137 | 1.0137 | 1.0137 | 0.0 | 75.94 Neigh | 0.15407 | 0.15407 | 0.15407 | 0.0 | 11.54 Comm | 0.051602 | 0.051602 | 0.051602 | 0.0 | 3.87 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.06 Other | | 0.1144 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 172 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621555 -2307.5807 -2307.5807 -2684.1414 675.81955 -176.08246 -8552.1613 -2307.5807 0 1621600 -2307.6056 -2307.6056 -531.52645 -1337.8581 375.01743 -631.73864 -2307.6056 0 1621700 -2307.6068 -2307.6068 22.434972 38.436668 9.4106069 19.457642 -2307.6068 0 1621800 -2307.6069 -2307.6069 -3.850263 -5.9786741 1.4462095 -7.0183244 -2307.6069 0 1621900 -2307.6069 -2307.6069 -2.9326077 -6.1915639 -4.2241366 1.6178773 -2307.6069 0 1622000 -2307.6069 -2307.6069 -0.57639041 -0.78293944 -3.5469866 2.6007548 -2307.6069 0 1622100 -2307.6069 -2307.6069 -0.12312901 -0.13442372 0.064851836 -0.29981515 -2307.6069 0 1622136 -2307.6069 -2307.6069 0.10844397 0.02021718 0.082190623 0.22292412 -2307.6069 0 Loop time of 0.953137 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.58065976 -2307.60688723 -2307.60688723 Force two-norm initial, final = 9.63326 0.000269811 Force max component initial, final = 9.27432 0.000241747 Final line search alpha, max atom move = 1 0.000241747 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.636 | 0.636 | 0.636 | 0.0 | 66.73 Neigh | 0.20388 | 0.20388 | 0.20388 | 0.0 | 21.39 Comm | 0.040234 | 0.040234 | 0.040234 | 0.0 | 4.22 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.05 Other | | 0.07241 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 228 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622136 -2308.288 -2308.288 -3495.6532 834.61148 -267.54517 -11054.026 -2308.288 0 1622200 -2308.3304 -2308.3304 93.475636 108.25104 52.889802 119.28606 -2308.3304 0 1622300 -2308.3327 -2308.3327 -7.1273708 -10.582908 -20.329411 9.5302071 -2308.3327 0 1622400 -2308.3327 -2308.3327 40.805383 59.258229 50.037121 13.120799 -2308.3327 0 1622500 -2308.3327 -2308.3327 -0.17299867 1.6485933 -0.95753185 -1.2100574 -2308.3327 0 1622600 -2308.3327 -2308.3327 0.014145596 -0.005575551 0.021905782 0.026106557 -2308.3327 0 1622700 -2308.3327 -2308.3327 -2.9962334e-06 7.608665e-05 5.2382276e-06 -9.0313578e-05 -2308.3327 0 1622800 -2308.3327 -2308.3327 -9.0687461e-06 -6.6132768e-06 -3.8692468e-05 1.8099506e-05 -2308.3327 0 1622900 -2308.3327 -2308.3327 2.1608617e-09 -1.7109314e-07 3.5179843e-08 1.4239588e-07 -2308.3327 0 1622980 -2308.3327 -2308.3327 -7.1921894e-08 -6.3837672e-08 3.0010983e-08 -1.8193899e-07 -2308.3327 0 Loop time of 1.24416 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.28802862 -2308.33269507 -2308.33269507 Force two-norm initial, final = 12.4498 2.22951e-10 Force max component initial, final = 11.9846 1.97255e-10 Final line search alpha, max atom move = 1 1.97255e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92501 | 0.92501 | 0.92501 | 0.0 | 74.35 Neigh | 0.16477 | 0.16477 | 0.16477 | 0.0 | 13.24 Comm | 0.048866 | 0.048866 | 0.048866 | 0.0 | 3.93 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.06 Other | | 0.1046 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59430 ave 59430 max 59430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59430 Ave neighs/atom = 512.328 Neighbor list builds = 184 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622980 -2309.1768 -2309.1768 -4151.0022 1007.5985 -110.10657 -13350.498 -2309.1768 0 1623000 -2309.2342 -2309.2342 1457.1254 -760.38759 3202.157 1929.6068 -2309.2342 0 1623100 -2309.244 -2309.244 5.501003 37.997414 -56.231228 34.736822 -2309.244 0 1623200 -2309.2441 -2309.2441 -6.3615461 -9.7480066 -3.5207854 -5.8158463 -2309.2441 0 1623300 -2309.2441 -2309.2441 -2.2968604 -0.42059357 -3.3758746 -3.0941131 -2309.2441 0 1623400 -2309.2441 -2309.2441 1.9081694 2.4049413 2.4138423 0.90572453 -2309.2441 0 1623500 -2309.2441 -2309.2441 -0.77911374 -0.44044553 -0.72605751 -1.1708382 -2309.2441 0 1623600 -2309.2441 -2309.2441 -0.17704442 -0.042291636 -0.1390609 -0.34978072 -2309.2441 0 1623700 -2309.2441 -2309.2441 -0.30331595 -0.50218637 -0.30519815 -0.10256332 -2309.2441 0 1623800 -2309.2441 -2309.2441 -0.043079994 -0.087988508 -0.00048056296 -0.04077091 -2309.2441 0 1623900 -2309.2441 -2309.2441 0.042918822 0.045708513 0.0096870414 0.073360912 -2309.2441 0 1623978 -2309.2441 -2309.2441 -0.021918648 -0.072877939 0.016818443 -0.0096964476 -2309.2441 0 Loop time of 1.46601 on 1 procs for 998 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.17676731 -2309.24414834 -2309.24414834 Force two-norm initial, final = 15.0437 8.59291e-05 Force max component initial, final = 14.47 7.89572e-05 Final line search alpha, max atom move = 1 7.89572e-05 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0929 | 1.0929 | 1.0929 | 0.0 | 74.55 Neigh | 0.19161 | 0.19161 | 0.19161 | 0.0 | 13.07 Comm | 0.057298 | 0.057298 | 0.057298 | 0.0 | 3.91 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.06 Other | | 0.1232 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 214 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623978 -2310.2531 -2310.2531 -5002.1136 928.16119 -180.96782 -15753.534 -2310.2531 0 1624000 -2310.3356 -2310.3356 708.23624 892.63642 6011.0509 -4778.9786 -2310.3356 0 1624100 -2310.3481 -2310.3481 135.84042 -167.22602 -334.01146 908.75873 -2310.3481 0 1624200 -2310.3482 -2310.3482 -7.8752752 -2.8157299 -18.919837 -1.8902588 -2310.3482 0 1624300 -2310.3483 -2310.3483 8.2936526 4.8673582 14.010136 6.0034634 -2310.3483 0 1624400 -2310.3483 -2310.3483 -1.8347023 -2.1488328 -3.1737256 -0.18154836 -2310.3483 0 1624500 -2310.3483 -2310.3483 -0.3484599 1.3820498 -1.2094879 -1.2179416 -2310.3483 0 1624600 -2310.3483 -2310.3483 -0.52464258 -2.3600994 0.86344643 -0.077274822 -2310.3483 0 1624631 -2310.3483 -2310.3483 0.26569084 0.39848977 -0.22253371 0.62111647 -2310.3483 0 Loop time of 1.09407 on 1 procs for 653 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.25310669 -2310.34827288 -2310.34827288 Force two-norm initial, final = 17.732 0.000929946 Force max component initial, final = 17.0683 0.000672961 Final line search alpha, max atom move = 1 0.000672961 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71472 | 0.71472 | 0.71472 | 0.0 | 65.33 Neigh | 0.24899 | 0.24899 | 0.24899 | 0.0 | 22.76 Comm | 0.047007 | 0.047007 | 0.047007 | 0.0 | 4.30 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.05 Other | | 0.08262 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 276 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624631 -2311.5201 -2311.5201 -5820.7302 783.10267 -295.44977 -17949.843 -2311.5201 0 1624700 -2311.6426 -2311.6426 322.89145 -67.705505 817.74796 218.6319 -2311.6426 0 1624800 -2311.6462 -2311.6462 -12.116222 -22.04035 -14.010602 -0.29771501 -2311.6462 0 1624900 -2311.6462 -2311.6462 36.478354 54.158412 37.226332 18.05032 -2311.6462 0 1625000 -2311.6463 -2311.6463 1.2123413 0.34483555 2.5564523 0.7357361 -2311.6463 0 1625100 -2311.6463 -2311.6463 -0.58068672 -0.5981529 -1.1185463 -0.025360963 -2311.6463 0 1625200 -2311.6463 -2311.6463 -0.85160446 -0.68126027 -1.4791042 -0.3944489 -2311.6463 0 1625300 -2311.6463 -2311.6463 -0.51116751 -0.56250025 0.50792393 -1.4789262 -2311.6463 0 1625317 -2311.6463 -2311.6463 -0.040439932 -0.52986546 0.55508194 -0.14653628 -2311.6463 0 Loop time of 1.12679 on 1 procs for 686 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.5200814 -2311.64625398 -2311.64625398 Force two-norm initial, final = 20.1948 0.000936243 Force max component initial, final = 19.4396 0.000600886 Final line search alpha, max atom move = 1 0.000600886 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75105 | 0.75105 | 0.75105 | 0.0 | 66.65 Neigh | 0.24105 | 0.24105 | 0.24105 | 0.0 | 21.39 Comm | 0.047583 | 0.047583 | 0.047583 | 0.0 | 4.22 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.05 Other | | 0.08639 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 268 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625317 -2312.9721 -2312.9721 -6586.5689 549.86043 -281.94515 -20027.622 -2312.9721 0 1625400 -2313.1271 -2313.1271 -181.31764 162.05182 -592.90957 -113.09518 -2313.1271 0 1625500 -2313.1304 -2313.1304 87.649714 193.65729 -20.907702 90.199559 -2313.1304 0 1625600 -2313.1304 -2313.1304 -2.6968973 0.33201706 -5.2243313 -3.1983778 -2313.1304 0 1625700 -2313.1304 -2313.1304 2.915834 15.722222 16.612032 -23.586751 -2313.1304 0 1625800 -2313.1304 -2313.1304 -6.7394929 -11.16189 -3.0181833 -6.0384055 -2313.1304 0 1625900 -2313.1304 -2313.1304 -0.54068297 -0.63989128 -0.39892118 -0.58323645 -2313.1304 0 1626000 -2313.1304 -2313.1304 0.25977071 0.065504572 0.31263021 0.40117733 -2313.1304 0 1626100 -2313.1304 -2313.1304 -2.5673133e-05 -1.7164053e-05 -2.5337901e-05 -3.4517446e-05 -2313.1304 0 1626180 -2313.1304 -2313.1304 5.2213885e-07 1.7349862e-06 6.3992023e-06 -6.567772e-06 -2313.1304 0 Loop time of 1.33554 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 = -2312.97208696 -2313.13039577 -2313.13039577 Force two-norm initial, final = 22.5116 1.01354e-08 Force max component initial, final = 21.6791 7.10953e-09 Final line search alpha, max atom move = 1 7.10953e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93678 | 0.93678 | 0.93678 | 0.0 | 70.14 Neigh | 0.23403 | 0.23403 | 0.23403 | 0.0 | 17.52 Comm | 0.055375 | 0.055375 | 0.055375 | 0.0 | 4.15 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.05 Other | | 0.1085 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 262 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626180 -2314.5852 -2314.5852 -6999.8855 248.17117 -79.325339 -21168.502 -2314.5852 0 1626200 -2314.7394 -2314.7394 682.38009 1446.9988 -711.89448 1312.0359 -2314.7394 0 1626300 -2314.7671 -2314.7671 68.064264 -234.39536 357.34972 81.238436 -2314.7671 0 1626400 -2314.7681 -2314.7681 -32.666589 -66.885405 4.5287806 -35.643143 -2314.7681 0 1626500 -2314.7681 -2314.7681 0.42079689 -2.2853538 -1.5172243 5.0649687 -2314.7681 0 1626600 -2314.7681 -2314.7681 1.7641785 3.7564697 1.1815301 0.35453562 -2314.7681 0 1626700 -2314.7681 -2314.7681 -4.0494257 -1.8489464 -5.991527 -4.3078037 -2314.7681 0 1626751 -2314.7681 -2314.7681 -0.32071748 -0.04913162 -0.37659156 -0.53642927 -2314.7681 0 Loop time of 0.9576 on 1 procs for 571 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.58523976 -2314.76811512 -2314.76811512 Force two-norm initial, final = 23.8112 0.000906367 Force max component initial, final = 22.9014 0.000580373 Final line search alpha, max atom move = 1 0.000580373 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62125 | 0.62125 | 0.62125 | 0.0 | 64.88 Neigh | 0.22311 | 0.22311 | 0.22311 | 0.0 | 23.30 Comm | 0.041199 | 0.041199 | 0.041199 | 0.0 | 4.30 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.05 Other | | 0.0714 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 250 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626751 -2316.2937 -2316.2937 -7229.5556 -381.77597 187.59716 -21494.488 -2316.2937 0 1626800 -2316.4794 -2316.4794 590.53015 382.42766 160.24133 1228.9215 -2316.4794 0 1626900 -2316.487 -2316.487 -8.5397568 -2.3255626 -18.36034 -4.9333674 -2316.487 0 1627000 -2316.487 -2316.487 -377.85337 -384.45545 -346.36422 -402.74043 -2316.487 0 1627100 -2316.4871 -2316.4871 -0.874245 -3.2338552 1.4729272 -0.86180703 -2316.4871 0 1627200 -2316.4871 -2316.4871 0.42988548 -1.004651 1.961056 0.3332514 -2316.4871 0 1627241 -2316.4871 -2316.4871 0.18878146 0.84984203 0.49166949 -0.77516714 -2316.4871 0 Loop time of 0.809841 on 1 procs for 490 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.29366746 -2316.48705403 -2316.48705403 Force two-norm initial, final = 24.2017 0.00153983 Force max component initial, final = 23.2409 0.000918264 Final line search alpha, max atom move = 1 0.000918264 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53232 | 0.53232 | 0.53232 | 0.0 | 65.73 Neigh | 0.18152 | 0.18152 | 0.18152 | 0.0 | 22.41 Comm | 0.034391 | 0.034391 | 0.034391 | 0.0 | 4.25 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.05 Other | | 0.06108 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 204 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627241 -2317.9823 -2317.9823 -7071.8709 -1227.7411 543.29537 -20531.167 -2317.9823 0 1627300 -2318.153 -2318.153 -1012.2349 -34.879671 -1781.11 -1220.7151 -2318.153 0 1627400 -2318.1602 -2318.1602 48.745988 558.08475 221.40614 -633.25293 -2318.1602 0 1627500 -2318.1604 -2318.1604 23.653397 11.353275 46.327329 13.279587 -2318.1604 0 1627600 -2318.1604 -2318.1604 -4.7963031 -2.4509072 -7.3839354 -4.5540668 -2318.1604 0 1627700 -2318.1604 -2318.1604 -0.056831355 0.064450761 -0.86217613 0.62723131 -2318.1604 0 1627800 -2318.1604 -2318.1604 1.501977 3.132398 0.42533679 0.94819625 -2318.1604 0 1627900 -2318.1604 -2318.1604 -0.84743991 -2.2904449 -0.3235108 0.071635912 -2318.1604 0 1628000 -2318.1604 -2318.1604 -0.22829838 -0.72418007 -0.083227288 0.12251223 -2318.1604 0 1628100 -2318.1604 -2318.1604 -0.084803951 -0.13498065 0.10149786 -0.22092907 -2318.1604 0 1628200 -2318.1604 -2318.1604 -0.24938057 -0.24750635 -0.12078865 -0.37984671 -2318.1604 0 1628300 -2318.1604 -2318.1604 0.019731902 0.054922231 -0.007607991 0.011881466 -2318.1604 0 1628400 -2318.1604 -2318.1604 0.00078340907 0.0010431001 0.0015591564 -0.0002520293 -2318.1604 0 1628500 -2318.1604 -2318.1604 2.2202346e-05 1.0243623e-05 2.2868351e-05 3.3495063e-05 -2318.1604 0 1628596 -2318.1604 -2318.1604 1.9725452e-07 -1.0889594e-06 -3.3017917e-07 2.0109021e-06 -2318.1604 0 Loop time of 1.95398 on 1 procs for 1355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.9822716 -2318.16044916 -2318.16044916 Force two-norm initial, final = 23.1691 6.34745e-09 Force max component initial, final = 22.1868 2.17325e-09 Final line search alpha, max atom move = 1 2.17325e-09 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4743 | 1.4743 | 1.4743 | 0.0 | 75.45 Neigh | 0.23456 | 0.23456 | 0.23456 | 0.0 | 12.00 Comm | 0.076591 | 0.076591 | 0.076591 | 0.0 | 3.92 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.06 Other | | 0.1671 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 262 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628596 -2319.4717 -2319.4717 -6182.7305 -2176.5456 1218.1333 -17589.779 -2319.4717 0 1628600 -2319.5484 -2319.5484 -457.5045 9279.7792 3030.627 -13682.92 -2319.5484 0 1628700 -2319.6007 -2319.6007 112.96748 65.475601 232.517 40.909837 -2319.6007 0 1628800 -2319.6013 -2319.6013 -10.419362 -4.6317666 4.7613159 -31.387636 -2319.6013 0 1628900 -2319.6013 -2319.6013 2.2670549 12.187074 17.999536 -23.385446 -2319.6013 0 1629000 -2319.6013 -2319.6013 -3.694267 -4.631396 -10.336173 3.8847681 -2319.6013 0 1629100 -2319.6013 -2319.6013 1.6595803 2.8176561 1.5069758 0.65410886 -2319.6013 0 1629200 -2319.6013 -2319.6013 0.82007811 1.420175 0.41243614 0.62762317 -2319.6013 0 1629300 -2319.6013 -2319.6013 0.063817315 -0.08539131 -0.22973687 0.50658012 -2319.6013 0 1629400 -2319.6013 -2319.6013 0.0005680435 0.00048596784 0.0011837673 3.4395341e-05 -2319.6013 0 1629500 -2319.6013 -2319.6013 6.6047072e-07 6.7168234e-07 1.2635083e-06 4.6221546e-08 -2319.6013 0 1629532 -2319.6013 -2319.6013 1.9342893e-07 3.4892922e-07 1.6803382e-07 6.3323762e-08 -2319.6013 0 Loop time of 1.40655 on 1 procs for 936 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.47170709 -2319.60134083 -2319.60134083 Force two-norm initial, final = 19.998 5.26667e-10 Force max component initial, final = 18.9982 3.76682e-10 Final line search alpha, max atom move = 1 3.76682e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0196 | 1.0196 | 1.0196 | 0.0 | 72.49 Neigh | 0.21352 | 0.21352 | 0.21352 | 0.0 | 15.18 Comm | 0.056474 | 0.056474 | 0.056474 | 0.0 | 4.02 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.06 Other | | 0.1159 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 238 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629532 -2320.5314 -2320.5314 -4309.394 -3040.2159 2140.1835 -12028.15 -2320.5314 0 1629600 -2320.5905 -2320.5905 -530.10343 -998.54061 -65.00549 -526.76418 -2320.5905 0 1629700 -2320.5921 -2320.5921 -32.888004 40.716419 -80.992104 -58.388327 -2320.5921 0 1629800 -2320.5921 -2320.5921 -25.729318 -71.332242 10.302356 -16.158069 -2320.5921 0 1629900 -2320.5921 -2320.5921 11.298724 3.2595679 23.736272 6.9003312 -2320.5921 0 1630000 -2320.5921 -2320.5921 0.12854713 -0.027514485 -0.40244901 0.81560487 -2320.5921 0 1630100 -2320.5921 -2320.5921 0.066378719 -0.096879802 0.030576752 0.26543921 -2320.5921 0 1630200 -2320.5921 -2320.5921 -0.00458038 -0.00084152724 0.0011464736 -0.014046086 -2320.5921 0 1630300 -2320.5921 -2320.5921 -5.7443809e-06 5.4736154e-05 3.2549845e-05 -0.00010451914 -2320.5921 0 1630400 -2320.5921 -2320.5921 -2.3630998e-08 -4.855174e-08 -1.7442371e-07 1.5208245e-07 -2320.5921 0 1630500 -2320.5921 -2320.5921 2.3911009e-08 2.9312695e-08 1.258118e-08 2.9839153e-08 -2320.5921 0 1630508 -2320.5921 -2320.5921 -1.2728518e-08 -2.1573707e-08 1.4722914e-08 -3.1334761e-08 -2320.5921 0 Loop time of 1.43432 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.53142501 -2320.59209876 -2320.59209876 Force two-norm initial, final = 14.1513 5.16617e-11 Force max component initial, final = 12.9856 3.38315e-11 Final line search alpha, max atom move = 1 3.38315e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0607 | 1.0607 | 1.0607 | 0.0 | 73.95 Neigh | 0.19432 | 0.19432 | 0.19432 | 0.0 | 13.55 Comm | 0.056913 | 0.056913 | 0.056913 | 0.0 | 3.97 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.06 Other | | 0.1214 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 217 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630508 -2320.974 -2320.974 -1851.3448 -3896.2448 3188.1845 -4845.9741 -2320.974 0 1630600 -2320.9837 -2320.9837 62.059959 92.577495 89.69778 3.904603 -2320.9837 0 1630700 -2320.9838 -2320.9838 -55.334517 -7.5669687 -122.58394 -35.852644 -2320.9838 0 1630800 -2320.9838 -2320.9838 -5.4011764 16.066325 3.3387482 -35.608602 -2320.9838 0 1630900 -2320.9838 -2320.9838 -0.20372492 -0.40428631 -0.12680928 -0.08007916 -2320.9838 0 1630904 -2320.9838 -2320.9838 0.17523941 -0.26548039 0.20046875 0.59072988 -2320.9838 0 Loop time of 0.644441 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.97397787 -2320.98381722 -2320.98381722 Force two-norm initial, final = 7.70613 0.000778401 Force max component initial, final = 5.23024 0.000637587 Final line search alpha, max atom move = 1 0.000637587 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43223 | 0.43223 | 0.43223 | 0.0 | 67.07 Neigh | 0.13435 | 0.13435 | 0.13435 | 0.0 | 20.85 Comm | 0.027599 | 0.027599 | 0.027599 | 0.0 | 4.28 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.05 Other | | 0.04984 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 150 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630904 -2320.776 -2320.776 781.46127 -4263.3352 3997.9431 2609.7759 -2320.776 0 1631000 -2320.7797 -2320.7797 -20.176225 -43.52592 -10.294662 -6.7080937 -2320.7797 0 1631100 -2320.7798 -2320.7798 -7.4954862 -6.4642724 3.7119621 -19.734148 -2320.7798 0 1631200 -2320.7798 -2320.7798 -1.9544721 -0.93935491 -3.532924 -1.3911373 -2320.7798 0 1631300 -2320.7798 -2320.7798 -0.05073676 -0.023924052 -0.089862164 -0.038424063 -2320.7798 0 1631314 -2320.7798 -2320.7798 -0.26857215 -0.49036062 -0.29295464 -0.022401183 -2320.7798 0 Loop time of 0.641378 on 1 procs for 410 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.77595457 -2320.77976548 -2320.77976548 Force two-norm initial, final = 6.9685 0.000619106 Force max component initial, final = 4.60087 0.000529318 Final line search alpha, max atom move = 1 0.000529318 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44635 | 0.44635 | 0.44635 | 0.0 | 69.59 Neigh | 0.11612 | 0.11612 | 0.11612 | 0.0 | 18.10 Comm | 0.026855 | 0.026855 | 0.026855 | 0.0 | 4.19 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.05 Other | | 0.05163 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 130 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631314 -2320.0972 -2320.0972 3008.0569 -4062.8419 4396.5464 8690.4661 -2320.0972 0 1631400 -2320.1262 -2320.1262 56.080603 374.64668 91.374866 -297.77974 -2320.1262 0 1631500 -2320.1267 -2320.1267 -5.7884392 -0.44157157 -11.734984 -5.1887621 -2320.1267 0 1631600 -2320.1267 -2320.1267 -6.0755537 -28.166458 -1.6638628 11.60366 -2320.1267 0 1631700 -2320.1267 -2320.1267 -3.5490631 -13.80178 7.9323326 -4.7777415 -2320.1267 0 1631800 -2320.1267 -2320.1267 1.9419044 -0.5434779 4.4073559 1.9618353 -2320.1267 0 1631900 -2320.1267 -2320.1267 0.2267806 1.7416396 -0.55982789 -0.50146991 -2320.1267 0 1632000 -2320.1267 -2320.1267 0.020580459 0.060426402 0.64906726 -0.64775229 -2320.1267 0 1632100 -2320.1267 -2320.1267 0.084864202 0.16924778 0.093771101 -0.0084262769 -2320.1267 0 1632200 -2320.1267 -2320.1267 0.0056050376 0.012310856 -0.0020196055 0.006523862 -2320.1267 0 1632300 -2320.1267 -2320.1267 0.0052414158 0.0045360887 0.0055559736 0.0056321851 -2320.1267 0 1632345 -2320.1267 -2320.1267 -0.0034063154 -0.0051572227 -0.00099716331 -0.0040645601 -2320.1267 0 Loop time of 1.49157 on 1 procs for 1031 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.09715097 -2320.12671036 -2320.12671036 Force two-norm initial, final = 11.7584 7.30535e-06 Force max component initial, final = 9.37899 5.568e-06 Final line search alpha, max atom move = 1 5.568e-06 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1324 | 1.1324 | 1.1324 | 0.0 | 75.92 Neigh | 0.17097 | 0.17097 | 0.17097 | 0.0 | 11.46 Comm | 0.058244 | 0.058244 | 0.058244 | 0.0 | 3.90 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.06 Other | | 0.1288 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 190 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632345 -2320.9099 -2320.9099 -3636.9745 -706.3574 -154.83875 -10049.727 -2320.9099 0 1632400 -2320.9504 -2320.9504 892.23216 1048.8971 418.98194 1208.8174 -2320.9504 0 1632500 -2320.9517 -2320.9517 -45.326073 -44.272808 -68.877699 -22.827711 -2320.9517 0 1632600 -2320.9517 -2320.9517 14.835641 18.414072 1.4017561 24.691096 -2320.9517 0 1632700 -2320.9517 -2320.9517 -13.157683 -13.152459 -15.74891 -10.571681 -2320.9517 0 1632800 -2320.9517 -2320.9517 1.1438491 0.90379357 1.4502509 1.0775029 -2320.9517 0 1632900 -2320.9517 -2320.9517 0.41285479 0.92916693 0.28420533 0.025192114 -2320.9517 0 1633000 -2320.9517 -2320.9517 0.5937473 0.79402323 -0.28739496 1.2746136 -2320.9517 0 1633100 -2320.9517 -2320.9517 0.78215588 0.38171672 1.2578922 0.70685871 -2320.9517 0 1633182 -2320.9517 -2320.9517 -0.019956597 -0.44418611 0.75733461 -0.37301829 -2320.9517 0 Loop time of 1.25435 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 = -2320.90991776 -2320.95171808 -2320.95171808 Force two-norm initial, final = 11.3673 0.00106885 Force max component initial, final = 10.8479 0.000817248 Final line search alpha, max atom move = 1 0.000817248 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91927 | 0.91927 | 0.91927 | 0.0 | 73.29 Neigh | 0.18231 | 0.18231 | 0.18231 | 0.0 | 14.53 Comm | 0.049241 | 0.049241 | 0.049241 | 0.0 | 3.93 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.06 Other | | 0.1026 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 204 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633182 -2320.1062 -2320.1062 3801.2655 -4167.0619 4827.4018 10743.457 -2320.1062 0 1633200 -2320.1429 -2320.1429 776.32605 1090.7079 940.73379 297.53649 -2320.1429 0 1633300 -2320.1497 -2320.1497 26.278297 86.172106 39.541041 -46.878256 -2320.1497 0 1633400 -2320.1499 -2320.1499 4.342255 19.079175 50.491187 -56.543597 -2320.1499 0 1633500 -2320.1499 -2320.1499 0.93610877 -11.318978 4.8808098 9.246494 -2320.1499 0 1633600 -2320.1499 -2320.1499 -0.97364944 -5.3331881 -0.40080694 2.8130467 -2320.1499 0 1633700 -2320.1499 -2320.1499 0.076224683 0.68131662 -0.027871181 -0.42477139 -2320.1499 0 1633800 -2320.1499 -2320.1499 0.18215374 0.23193036 0.20072218 0.11380868 -2320.1499 0 1633900 -2320.1499 -2320.1499 -0.0028505657 -0.0040161663 -0.0044634103 -7.2120548e-05 -2320.1499 0 1634000 -2320.1499 -2320.1499 -0.001119056 0.0001553748 0.00015223669 -0.0036647795 -2320.1499 0 1634100 -2320.1499 -2320.1499 0.0042264068 0.0055134196 0.0058013648 0.0013644358 -2320.1499 0 1634168 -2320.1499 -2320.1499 -0.00053157561 -0.0011671949 -0.0021021816 0.0016746497 -2320.1499 0 Loop time of 1.50341 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.10617705 -2320.14988239 -2320.14988239 Force two-norm initial, final = 13.9513 3.39501e-06 Force max component initial, final = 11.594 2.2688e-06 Final line search alpha, max atom move = 1 2.2688e-06 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0827 | 1.0827 | 1.0827 | 0.0 | 72.02 Neigh | 0.24063 | 0.24063 | 0.24063 | 0.0 | 16.01 Comm | 0.059141 | 0.059141 | 0.059141 | 0.0 | 3.93 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.06 Other | | 0.1199 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 269 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634168 -2319.1775 -2319.1775 4552.0266 -3566.8199 4524.0788 12698.821 -2319.1775 0 1634200 -2319.23 -2319.23 -1886.0371 -2118.6889 -1430.3372 -2109.0853 -2319.23 0 1634300 -2319.2344 -2319.2344 -10.088716 11.605642 -20.096182 -21.775609 -2319.2344 0 1634400 -2319.2346 -2319.2346 -5.3378582 -4.2396314 -7.9078864 -3.8660567 -2319.2346 0 1634500 -2319.2346 -2319.2346 10.379943 39.206654 -65.448089 57.381264 -2319.2346 0 1634600 -2319.2346 -2319.2346 -4.2871221 -2.5797962 -10.234078 -0.047491679 -2319.2346 0 1634700 -2319.2346 -2319.2346 0.50116511 -0.24715369 1.5721105 0.17853847 -2319.2346 0 1634800 -2319.2346 -2319.2346 -0.00060254322 -0.044572104 -0.055931146 0.09869562 -2319.2346 0 1634900 -2319.2346 -2319.2346 -2.3592351e-06 1.9336096e-07 8.6839511e-06 -1.5955017e-05 -2319.2346 0 1635000 -2319.2346 -2319.2346 2.4676561e-07 3.6306993e-08 4.1731471e-07 2.8667511e-07 -2319.2346 0 1635019 -2319.2346 -2319.2346 3.4599314e-08 1.3267462e-08 3.1547601e-08 5.8982879e-08 -2319.2346 0 Loop time of 1.29326 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.17751542 -2319.23464823 -2319.23464823 Force two-norm initial, final = 15.6089 9.81904e-11 Force max component initial, final = 13.7073 6.36631e-11 Final line search alpha, max atom move = 1 6.36631e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93535 | 0.93535 | 0.93535 | 0.0 | 72.32 Neigh | 0.20296 | 0.20296 | 0.20296 | 0.0 | 15.69 Comm | 0.050584 | 0.050584 | 0.050584 | 0.0 | 3.91 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.06 Other | | 0.1034 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 227 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635019 -2318.2903 -2318.2903 4472.3214 -2970.1082 3899.2123 12487.86 -2318.2903 0 1635100 -2318.3438 -2318.3438 1115.5552 1338.676 540.34095 1467.6485 -2318.3438 0 1635200 -2318.3445 -2318.3445 13.983821 -31.48197 80.64472 -7.2112866 -2318.3445 0 1635300 -2318.3445 -2318.3445 -14.122368 -25.295 -1.4010257 -15.671079 -2318.3445 0 1635400 -2318.3445 -2318.3445 0.057763501 -0.38318768 1.586486 -1.0300078 -2318.3445 0 1635471 -2318.3445 -2318.3445 -0.18678829 0.10497117 -0.75848809 0.093152041 -2318.3445 0 Loop time of 0.781036 on 1 procs for 452 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 = -2318.29027229 -2318.34451987 -2318.34451987 Force two-norm initial, final = 15.0333 0.000857023 Force max component initial, final = 13.4832 0.000819111 Final line search alpha, max atom move = 1 0.000819111 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49692 | 0.49692 | 0.49692 | 0.0 | 63.62 Neigh | 0.19524 | 0.19524 | 0.19524 | 0.0 | 25.00 Comm | 0.032959 | 0.032959 | 0.032959 | 0.0 | 4.22 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.05 Other | | 0.05546 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 217 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635471 -2317.5235 -2317.5235 3850.8097 -2416.672 3141.399 10827.702 -2317.5235 0 1635500 -2317.5614 -2317.5614 76.154076 459.79991 -271.3327 39.995011 -2317.5614 0 1635600 -2317.5649 -2317.5649 53.926506 124.71967 -160.40529 197.46513 -2317.5649 0 1635700 -2317.5649 -2317.5649 22.577469 13.297717 30.822614 23.612075 -2317.5649 0 1635800 -2317.5649 -2317.5649 16.874189 32.8327 16.896891 0.89297542 -2317.5649 0 1635900 -2317.5649 -2317.5649 -2.1925192 0.75273703 -1.270815 -6.0594797 -2317.5649 0 1636000 -2317.5649 -2317.5649 0.17160981 0.019565413 0.23992423 0.2553398 -2317.5649 0 1636100 -2317.5649 -2317.5649 0.092197475 0.16425747 0.06078669 0.051548269 -2317.5649 0 1636200 -2317.5649 -2317.5649 0.025434459 0.043440896 -0.0067182999 0.039580781 -2317.5649 0 1636300 -2317.5649 -2317.5649 5.5323268e-05 0.00011034094 7.1409615e-05 -1.5780754e-05 -2317.5649 0 1636400 -2317.5649 -2317.5649 4.0841197e-05 5.381935e-05 -9.2335833e-06 7.7937824e-05 -2317.5649 0 1636500 -2317.5649 -2317.5649 6.2100042e-06 8.0267317e-06 9.4059702e-06 1.1973107e-06 -2317.5649 0 1636600 -2317.5649 -2317.5649 1.7610624e-07 -6.2951868e-07 1.1441329e-06 1.3704465e-08 -2317.5649 0 1636619 -2317.5649 -2317.5649 -7.4771194e-08 -7.6569024e-08 -9.6550454e-08 -5.1194103e-08 -2317.5649 0 Loop time of 1.64209 on 1 procs for 1148 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.5234996 -2317.56491381 -2317.56491381 Force two-norm initial, final = 12.9371 2.92658e-10 Force max component initial, final = 11.6939 1.04295e-10 Final line search alpha, max atom move = 1 1.04295e-10 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2582 | 1.2582 | 1.2582 | 0.0 | 76.62 Neigh | 0.18185 | 0.18185 | 0.18185 | 0.0 | 11.07 Comm | 0.061958 | 0.061958 | 0.061958 | 0.0 | 3.77 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.06 Other | | 0.1389 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59739 ave 59739 max 59739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59739 Ave neighs/atom = 514.991 Neighbor list builds = 203 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636619 -2316.9187 -2316.9187 3181.2766 -1647.9032 2459.3994 8732.3335 -2316.9187 0 1636700 -2316.9449 -2316.9449 -139.71882 -202.64856 -10.216396 -206.29151 -2316.9449 0 1636800 -2316.9453 -2316.9453 -4.2732604 15.003005 13.719647 -41.542434 -2316.9453 0 1636900 -2316.9453 -2316.9453 -12.80879 -4.4991644 -39.439419 5.512214 -2316.9453 0 1637000 -2316.9453 -2316.9453 0.22266809 0.097410761 0.36060773 0.20998577 -2316.9453 0 1637100 -2316.9453 -2316.9453 -0.054361496 0.025078062 -0.13448915 -0.053673399 -2316.9453 0 1637200 -2316.9453 -2316.9453 -0.025165817 0.0038212222 -0.030019634 -0.049299041 -2316.9453 0 1637244 -2316.9453 -2316.9453 -0.096626869 0.017734885 -0.20251652 -0.10509898 -2316.9453 0 Loop time of 0.925122 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 = -2316.91870751 -2316.94530342 -2316.94530342 Force two-norm initial, final = 10.341 0.00025685 Force max component initial, final = 9.43321 0.000218809 Final line search alpha, max atom move = 1 0.000218809 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68423 | 0.68423 | 0.68423 | 0.0 | 73.96 Neigh | 0.12878 | 0.12878 | 0.12878 | 0.0 | 13.92 Comm | 0.035851 | 0.035851 | 0.035851 | 0.0 | 3.88 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.05 Other | | 0.07566 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 144 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637244 -2316.4977 -2316.4977 2120.0448 -1257.8827 1592.3685 6025.6486 -2316.4977 0 1637300 -2316.5102 -2316.5102 -152.80731 180.01178 -932.58853 294.15483 -2316.5102 0 1637400 -2316.5107 -2316.5107 6.8713087 -3.1851662 -10.170723 33.969815 -2316.5107 0 1637500 -2316.5107 -2316.5107 -6.837789 -11.095867 3.0300572 -12.447557 -2316.5107 0 1637600 -2316.5107 -2316.5107 -0.90000595 -0.26372719 -4.6453359 2.2090453 -2316.5107 0 1637700 -2316.5107 -2316.5107 -1.0152857 -9.8471455 4.9194601 1.8818284 -2316.5107 0 1637800 -2316.5107 -2316.5107 0.15605503 3.6951438 -3.3706824 0.14370369 -2316.5107 0 1637900 -2316.5107 -2316.5107 0.0018747095 0.0022785872 -0.0031984838 0.006544025 -2316.5107 0 1638000 -2316.5107 -2316.5107 0.00010610645 0.00050810144 -0.00028939091 9.9608812e-05 -2316.5107 0 1638077 -2316.5107 -2316.5107 -1.1439348e-07 1.5450671e-06 -2.6086687e-06 7.2042116e-07 -2316.5107 0 Loop time of 1.27953 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.49773056 -2316.51071286 -2316.51071286 Force two-norm initial, final = 7.1358 3.39111e-09 Force max component initial, final = 6.51061 2.81896e-09 Final line search alpha, max atom move = 1 2.81896e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91454 | 0.91454 | 0.91454 | 0.0 | 71.47 Neigh | 0.21055 | 0.21055 | 0.21055 | 0.0 | 16.46 Comm | 0.051187 | 0.051187 | 0.051187 | 0.0 | 4.00 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.06 Other | | 0.1023 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 234 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638077 -2316.2697 -2316.2697 1093.78 -689.92891 761.0322 3210.2368 -2316.2697 0 1638100 -2316.2731 -2316.2731 -243.14163 -278.72818 -31.859637 -418.83708 -2316.2731 0 1638200 -2316.2735 -2316.2735 -6.1386224 23.75198 -11.458328 -30.709519 -2316.2735 0 1638300 -2316.2735 -2316.2735 -3.7379029 0.29818282 -7.1845007 -4.3273909 -2316.2735 0 1638400 -2316.2735 -2316.2735 -0.46297693 -0.54808079 -0.42238192 -0.41846808 -2316.2735 0 1638500 -2316.2735 -2316.2735 -0.080371122 0.022546004 -0.13638385 -0.12727552 -2316.2735 0 1638600 -2316.2735 -2316.2735 0.0034017782 0.020275067 -0.0054591391 -0.0046105935 -2316.2735 0 1638700 -2316.2735 -2316.2735 0.00053997273 -0.00064930553 -0.00016103926 0.002430263 -2316.2735 0 1638800 -2316.2735 -2316.2735 3.9678599e-06 9.7745784e-06 -3.4777173e-06 5.6067187e-06 -2316.2735 0 1638869 -2316.2735 -2316.2735 -2.4607074e-08 2.9690068e-08 6.753613e-08 -1.7104742e-07 -2316.2735 0 Loop time of 1.13114 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 = -2316.26966725 -2316.2735143 -2316.2735143 Force two-norm initial, final = 3.7898 2.19323e-10 Force max component initial, final = 3.46909 1.84838e-10 Final line search alpha, max atom move = 1 1.84838e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86823 | 0.86823 | 0.86823 | 0.0 | 76.76 Neigh | 0.12225 | 0.12225 | 0.12225 | 0.0 | 10.81 Comm | 0.043052 | 0.043052 | 0.043052 | 0.0 | 3.81 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.06 Other | | 0.0968 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638869 -2316.2374 -2316.2374 182.77605 -101.07127 134.50658 514.89284 -2316.2374 0 1638900 -2316.2375 -2316.2375 -17.768837 13.32616 -92.968788 26.336116 -2316.2375 0 1639000 -2316.2375 -2316.2375 3.7523905 5.1546323 7.4241346 -1.3215953 -2316.2375 0 1639100 -2316.2375 -2316.2375 -0.79328372 -0.28167811 -1.0103955 -1.0877775 -2316.2375 0 1639200 -2316.2375 -2316.2375 -0.16019073 -0.19217995 -0.043619373 -0.24477287 -2316.2375 0 1639300 -2316.2375 -2316.2375 0.01226607 -0.20106754 0.18917575 0.048689995 -2316.2375 0 1639400 -2316.2375 -2316.2375 0.0010260548 0.0043823167 -0.001042332 -0.00026182043 -2316.2375 0 1639500 -2316.2375 -2316.2375 0.00026041035 0.0007624608 2.7615344e-05 -8.8450864e-06 -2316.2375 0 1639600 -2316.2375 -2316.2375 0.0020807952 0.0018530058 0.0023813404 0.0020080395 -2316.2375 0 1639677 -2316.2375 -2316.2375 -1.1257749e-07 -1.1353692e-07 -1.3725106e-07 -8.6944494e-08 -2316.2375 0 Loop time of 1.10505 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 = -2316.23742016 -2316.23752033 -2316.23752033 Force two-norm initial, final = 0.608936 6.09791e-10 Force max component initial, final = 0.556452 1.48331e-10 Final line search alpha, max atom move = 1 1.48331e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90105 | 0.90105 | 0.90105 | 0.0 | 81.54 Neigh | 0.064851 | 0.064851 | 0.064851 | 0.0 | 5.87 Comm | 0.039854 | 0.039854 | 0.039854 | 0.0 | 3.61 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.07 Other | | 0.09842 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59644 ave 59644 max 59644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59644 Ave neighs/atom = 514.172 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 : 1639677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639677 -2316.4018 -2316.4018 -744.24752 402.83406 -452.18615 -2183.3905 -2316.4018 0 1639700 -2316.4034 -2316.4034 29.455718 -5.2952578 -20.844165 114.50658 -2316.4034 0 1639800 -2316.4035 -2316.4035 -29.488657 -19.211162 -41.278142 -27.976667 -2316.4035 0 1639900 -2316.4035 -2316.4035 4.8239628 9.9913462 -2.9703132 7.4508554 -2316.4035 0 1640000 -2316.4035 -2316.4035 0.80705098 0.16482177 1.9135435 0.34278766 -2316.4035 0 1640100 -2316.4035 -2316.4035 -0.2071303 -0.18741154 -0.24016345 -0.19381592 -2316.4035 0 1640200 -2316.4035 -2316.4035 -0.23913517 -0.31749078 -0.15741046 -0.24250428 -2316.4035 0 1640300 -2316.4035 -2316.4035 -0.060203874 -0.081367851 -0.027060331 -0.07218344 -2316.4035 0 1640400 -2316.4035 -2316.4035 0.038735264 0.032510702 0.030337708 0.053357381 -2316.4035 0 1640500 -2316.4035 -2316.4035 0.00041427585 0.00091225973 0.00108278 -0.00075221215 -2316.4035 0 1640600 -2316.4035 -2316.4035 0.00021615119 0.00017559238 1.4171641e-05 0.00045868955 -2316.4035 0 1640700 -2316.4035 -2316.4035 0.00022960025 0.00031623553 0.00020398613 0.00016857907 -2316.4035 0 1640797 -2316.4035 -2316.4035 7.6955686e-07 1.1189193e-06 6.2131905e-07 5.6843223e-07 -2316.4035 0 Loop time of 1.54888 on 1 procs for 1120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.40176528 -2316.4035403 -2316.4035403 Force two-norm initial, final = 2.54526 1.58261e-09 Force max component initial, final = 2.35965 1.20917e-09 Final line search alpha, max atom move = 1 1.20917e-09 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2487 | 1.2487 | 1.2487 | 0.0 | 80.62 Neigh | 0.10656 | 0.10656 | 0.10656 | 0.0 | 6.88 Comm | 0.056074 | 0.056074 | 0.056074 | 0.0 | 3.62 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.06 Other | | 0.1364 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640797 -2316.7612 -2316.7612 -1665.7822 1061.7585 -1262.1849 -4796.9203 -2316.7612 0 1640800 -2316.7624 -2316.7624 596.79915 -3323.6106 1615.0508 3498.9573 -2316.7624 0 1640900 -2316.7699 -2316.7699 22.14964 -2.1835604 60.349326 8.2831534 -2316.7699 0 1641000 -2316.7699 -2316.7699 5.2030042 -2.7508969 7.0218801 11.33803 -2316.7699 0 1641100 -2316.7699 -2316.7699 2.0113668 3.2709436 1.5215822 1.2415746 -2316.7699 0 1641200 -2316.7699 -2316.7699 0.75447554 1.7549697 -0.40151142 0.90996835 -2316.7699 0 1641300 -2316.7699 -2316.7699 -0.025721491 0.07768362 -0.039102367 -0.11574573 -2316.7699 0 1641400 -2316.7699 -2316.7699 -0.0052067718 -0.0054201473 -0.0041155854 -0.0060845828 -2316.7699 0 1641500 -2316.7699 -2316.7699 -0.00374812 -0.015600731 0.00083229737 0.0035240734 -2316.7699 0 1641600 -2316.7699 -2316.7699 -7.0674137e-05 -2.2188544e-05 -4.0658283e-05 -0.00014917559 -2316.7699 0 1641668 -2316.7699 -2316.7699 -1.5025705e-08 -1.2762204e-08 3.83037e-09 -3.6145282e-08 -2316.7699 0 Loop time of 1.31253 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.76122356 -2316.76991096 -2316.76991096 Force two-norm initial, final = 5.68882 8.47517e-11 Force max component initial, final = 5.18389 3.90617e-11 Final line search alpha, max atom move = 1 3.90617e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97514 | 0.97514 | 0.97514 | 0.0 | 74.29 Neigh | 0.18123 | 0.18123 | 0.18123 | 0.0 | 13.81 Comm | 0.04996 | 0.04996 | 0.04996 | 0.0 | 3.81 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.06 Other | | 0.1053 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 200 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641668 -2317.3073 -2317.3073 -2549.0969 1455.5281 -1914.3976 -7188.4211 -2317.3073 0 1641700 -2317.3256 -2317.3256 -1.2988972 -348.36384 -3.2596185 347.72676 -2317.3256 0 1641800 -2317.3271 -2317.3271 -1.9639116 46.124926 -137.54665 85.529988 -2317.3271 0 1641900 -2317.3272 -2317.3272 -2.3099834 -14.072145 6.7297025 0.41249265 -2317.3272 0 1642000 -2317.3272 -2317.3272 -2.3454203 -1.3443059 -5.3341323 -0.35782256 -2317.3272 0 1642100 -2317.3272 -2317.3272 -0.53313538 -0.89271263 -0.33720238 -0.36949114 -2317.3272 0 1642200 -2317.3272 -2317.3272 -0.0055859482 -0.01622907 0.024808767 -0.025337541 -2317.3272 0 1642300 -2317.3272 -2317.3272 -0.0017048647 -0.0012549719 -0.001058671 -0.0028009513 -2317.3272 0 1642400 -2317.3272 -2317.3272 -2.8010326e-05 -4.5938023e-05 -9.1115693e-06 -2.8981386e-05 -2317.3272 0 1642473 -2317.3272 -2317.3272 -5.3010166e-08 -1.6492697e-07 -1.5387523e-08 2.1283999e-08 -2317.3272 0 Loop time of 1.23699 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.30726364 -2317.32718926 -2317.32718926 Force two-norm initial, final = 8.50444 2.3265e-10 Force max component initial, final = 7.76742 1.78172e-10 Final line search alpha, max atom move = 1 1.78172e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90106 | 0.90106 | 0.90106 | 0.0 | 72.84 Neigh | 0.18958 | 0.18958 | 0.18958 | 0.0 | 15.33 Comm | 0.047694 | 0.047694 | 0.047694 | 0.0 | 3.86 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.06 Other | | 0.09777 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 210 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642473 -2318.0212 -2318.0212 -3277.9686 1975.1808 -2574.2572 -9234.8294 -2318.0212 0 1642500 -2318.0523 -2318.0523 -270.89343 -813.25083 -528.04961 528.62017 -2318.0523 0 1642600 -2318.0548 -2318.0548 11.812561 -10.719715 12.917478 33.239919 -2318.0548 0 1642700 -2318.0548 -2318.0548 1.3364767 7.0720687 -5.020091 1.9574524 -2318.0548 0 1642800 -2318.0548 -2318.0548 -1.4566909 0.17135684 -3.001988 -1.5394414 -2318.0548 0 1642900 -2318.0548 -2318.0548 -0.97639095 -1.5123139 0.162676 -1.579535 -2318.0548 0 1643000 -2318.0548 -2318.0548 1.436996 1.6032076 -1.736693 4.4444736 -2318.0548 0 1643100 -2318.0548 -2318.0548 -0.1741619 -0.93094957 0.34216314 0.066300712 -2318.0548 0 1643200 -2318.0548 -2318.0548 -0.080456739 -0.097848481 -0.086407989 -0.057113747 -2318.0548 0 1643300 -2318.0548 -2318.0548 3.198848e-05 4.4249484e-05 6.3187201e-05 -1.1471243e-05 -2318.0548 0 1643312 -2318.0548 -2318.0548 3.7506387e-07 -1.5612221e-06 -2.251292e-06 4.9377058e-06 -2318.0548 0 Loop time of 1.28434 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.02117279 -2318.05482259 -2318.05482259 Force two-norm initial, final = 10.9806 1.35847e-08 Force max component initial, final = 9.97689 5.33464e-09 Final line search alpha, max atom move = 1 5.33464e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93649 | 0.93649 | 0.93649 | 0.0 | 72.92 Neigh | 0.1959 | 0.1959 | 0.1959 | 0.0 | 15.25 Comm | 0.04947 | 0.04947 | 0.04947 | 0.0 | 3.85 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.05 Other | | 0.1016 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 216 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643312 -2318.8694 -2318.8694 -3834.3901 2463.1569 -3222.4044 -10743.923 -2318.8694 0 1643400 -2318.9151 -2318.9151 -305.32746 -608.59006 -516.06936 208.67704 -2318.9151 0 1643500 -2318.9159 -2318.9159 -11.477333 12.14019 6.6595577 -53.231748 -2318.9159 0 1643600 -2318.9159 -2318.9159 -4.3790684 14.243211 -42.1727 14.792284 -2318.9159 0 1643700 -2318.9159 -2318.9159 -1.7695499 -1.2135686 -3.9639002 -0.13118081 -2318.9159 0 1643800 -2318.9159 -2318.9159 0.24776036 0.40641912 -0.15772638 0.49458833 -2318.9159 0 1643862 -2318.9159 -2318.9159 0.46544126 0.28850677 0.20026458 0.90755243 -2318.9159 0 Loop time of 0.967483 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 = -2318.86943779 -2318.91589621 -2318.91589621 Force two-norm initial, final = 12.8785 0.00105306 Force max component initial, final = 11.6046 0.000980295 Final line search alpha, max atom move = 1 0.000980295 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61452 | 0.61452 | 0.61452 | 0.0 | 63.52 Neigh | 0.2441 | 0.2441 | 0.2441 | 0.0 | 25.23 Comm | 0.040761 | 0.040761 | 0.040761 | 0.0 | 4.21 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.05 Other | | 0.06751 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 270 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643862 -2319.7872 -2319.7872 -4110.1118 3010.9108 -3803.3887 -11537.858 -2319.7872 0 1643900 -2319.8369 -2319.8369 250.21356 -101.1046 778.31238 73.432906 -2319.8369 0 1644000 -2319.8406 -2319.8406 -102.93754 -141.78775 -105.23753 -61.787357 -2319.8406 0 1644100 -2319.8407 -2319.8407 -0.49442201 -36.777437 22.975795 12.318376 -2319.8407 0 1644200 -2319.8407 -2319.8407 -0.36783754 2.232265 -2.3518261 -0.98395158 -2319.8407 0 1644300 -2319.8407 -2319.8407 1.1324702 5.1866009 1.0036843 -2.7928745 -2319.8407 0 1644400 -2319.8407 -2319.8407 -0.047123949 1.0725521 -0.87473028 -0.33919365 -2319.8407 0 1644500 -2319.8407 -2319.8407 -0.49430461 -0.88055025 -0.034120136 -0.56824344 -2319.8407 0 1644600 -2319.8407 -2319.8407 -0.0063379138 -0.0062092033 -0.010519668 -0.0022848704 -2319.8407 0 1644700 -2319.8407 -2319.8407 -4.5760094e-06 4.0563823e-06 -3.4659946e-06 -1.4318416e-05 -2319.8407 0 1644800 -2319.8407 -2319.8407 -2.595769e-08 -3.0730836e-08 3.0428182e-08 -7.7570414e-08 -2319.8407 0 1644840 -2319.8407 -2319.8407 4.2514128e-08 6.2138563e-08 -7.4530995e-08 1.3993481e-07 -2319.8407 0 Loop time of 1.46445 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.78720528 -2319.84068287 -2319.84068287 Force two-norm initial, final = 14.0117 1.86711e-10 Force max component initial, final = 12.4588 1.51114e-10 Final line search alpha, max atom move = 1 1.51114e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0934 | 1.0934 | 1.0934 | 0.0 | 74.67 Neigh | 0.19425 | 0.19425 | 0.19425 | 0.0 | 13.26 Comm | 0.056148 | 0.056148 | 0.056148 | 0.0 | 3.83 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.06 Other | | 0.1196 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 214 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644840 -2320.6627 -2320.6627 -3838.0979 3564.852 -4279.1562 -10799.99 -2320.6627 0 1644900 -2320.7081 -2320.7081 -1550.5316 -1133.653 -1684.1066 -1833.8352 -2320.7081 0 1645000 -2320.7103 -2320.7103 40.926665 80.913355 -9.0472912 50.91393 -2320.7103 0 1645100 -2320.7103 -2320.7103 16.010284 25.01419 28.224167 -5.2075053 -2320.7103 0 1645200 -2320.7103 -2320.7103 -0.057189513 1.8397497 -0.88009903 -1.1312192 -2320.7103 0 1645300 -2320.7103 -2320.7103 0.028172753 -0.27221466 0.071983892 0.28474903 -2320.7103 0 1645385 -2320.7103 -2320.7103 -0.26086407 -0.90895157 -0.15747643 0.28383578 -2320.7103 0 Loop time of 0.89827 on 1 procs for 545 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.66273506 -2320.71032718 -2320.71032718 Force two-norm initial, final = 13.5731 0.00109683 Force max component initial, final = 11.6589 0.0009808 Final line search alpha, max atom move = 1 0.0009808 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61097 | 0.61097 | 0.61097 | 0.0 | 68.02 Neigh | 0.183 | 0.183 | 0.183 | 0.0 | 20.37 Comm | 0.036668 | 0.036668 | 0.036668 | 0.0 | 4.08 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.05 Other | | 0.06704 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 202 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645385 -2321.3244 -2321.3244 -2773.2498 4110.6086 -4522.3128 -7908.0452 -2321.3244 0 1645400 -2321.347 -2321.347 -247.97499 -3489.3885 1132.1078 1613.3558 -2321.347 0 1645500 -2321.351 -2321.351 -49.418622 52.754324 63.488451 -264.49864 -2321.351 0 1645600 -2321.3511 -2321.3511 1.6691256 1.2274414 -0.52757163 4.3075069 -2321.3511 0 1645700 -2321.3511 -2321.3511 -3.3124479 -1.0908464 -1.5530508 -7.2934465 -2321.3511 0 1645800 -2321.3511 -2321.3511 -0.24306154 -0.32972905 -0.19702869 -0.20242686 -2321.3511 0 1645900 -2321.3511 -2321.3511 0.028269231 0.084898034 -0.020801853 0.020711511 -2321.3511 0 1645954 -2321.3511 -2321.3511 5.7692004e-05 -2.4792431e-05 -0.0013289035 0.0015267719 -2321.3511 0 Loop time of 0.89739 on 1 procs for 569 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.3244099 -2321.35113739 -2321.35113739 Force two-norm initial, final = 11.0979 2.21897e-06 Force max component initial, final = 8.53479 1.64787e-06 Final line search alpha, max atom move = 1 1.64787e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63885 | 0.63885 | 0.63885 | 0.0 | 71.19 Neigh | 0.15256 | 0.15256 | 0.15256 | 0.0 | 17.00 Comm | 0.035601 | 0.035601 | 0.035601 | 0.0 | 3.97 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.05 Other | | 0.06978 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 170 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645954 -2321.5537 -2321.5537 -804.6655 4510.3358 -4401.6963 -2522.636 -2321.5537 0 1646000 -2321.5574 -2321.5574 -75.301472 -69.713395 -112.19657 -43.994449 -2321.5574 0 1646100 -2321.5575 -2321.5575 -19.180567 18.608122 8.6483421 -84.798164 -2321.5575 0 1646200 -2321.5575 -2321.5575 0.99028382 1.3682491 2.3684616 -0.76585927 -2321.5575 0 1646300 -2321.5575 -2321.5575 -1.009931 0.27830987 -1.67653 -1.6315729 -2321.5575 0 1646348 -2321.5575 -2321.5575 0.26292492 0.45726422 0.44067124 -0.10916068 -2321.5575 0 Loop time of 0.682714 on 1 procs for 394 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.55365279 -2321.55751141 -2321.55751141 Force two-norm initial, final = 7.37905 0.000754449 Force max component initial, final = 4.86692 0.000493282 Final line search alpha, max atom move = 1 0.000493282 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44201 | 0.44201 | 0.44201 | 0.0 | 64.74 Neigh | 0.163 | 0.163 | 0.163 | 0.0 | 23.88 Comm | 0.02852 | 0.02852 | 0.02852 | 0.0 | 4.18 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.05 Other | | 0.04876 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 180 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 : 1646348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646348 -2321.16 -2321.16 1918.4382 4621.1461 -3904.1126 5038.2812 -2321.16 0 1646400 -2321.1697 -2321.1697 -63.067962 112.84699 141.47676 -443.52763 -2321.1697 0 1646500 -2321.17 -2321.17 2.655906 -18.439038 16.177333 10.229423 -2321.17 0 1646600 -2321.17 -2321.17 -2.9146232 -15.577577 5.7163761 1.1173317 -2321.17 0 1646700 -2321.17 -2321.17 0.62551615 0.28495702 1.0664665 0.52512495 -2321.17 0 1646800 -2321.17 -2321.17 0.34368937 0.28357691 0.19139768 0.55609351 -2321.17 0 1646892 -2321.17 -2321.17 -0.12265415 0.26185674 -0.051349744 -0.57846943 -2321.17 0 Loop time of 0.868457 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.15995937 -2321.16996196 -2321.16996196 Force two-norm initial, final = 8.6485 0.000735467 Force max component initial, final = 5.43633 0.000624155 Final line search alpha, max atom move = 1 0.000624155 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60887 | 0.60887 | 0.60887 | 0.0 | 70.11 Neigh | 0.15857 | 0.15857 | 0.15857 | 0.0 | 18.26 Comm | 0.034382 | 0.034382 | 0.034382 | 0.0 | 3.96 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.05 Other | | 0.06609 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 176 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646892 -2320.1024 -2320.1024 4874.5881 4212.7646 -3048.5156 13459.515 -2320.1024 0 1646900 -2320.1477 -2320.1477 -3184.3738 -3876.7487 -1668.7256 -4007.6471 -2320.1477 0 1647000 -2320.1681 -2320.1681 -219.23498 -134.22204 -410.17913 -113.30378 -2320.1681 0 1647100 -2320.1684 -2320.1684 -25.121263 -38.400126 -12.996947 -23.966717 -2320.1684 0 1647200 -2320.1684 -2320.1684 5.2800854 12.881372 5.4149402 -2.4560556 -2320.1684 0 1647300 -2320.1684 -2320.1684 -1.8698204 -1.6859133 -1.6591689 -2.264379 -2320.1684 0 1647400 -2320.1684 -2320.1684 0.3978374 0.82690523 0.43478844 -0.068181475 -2320.1684 0 1647500 -2320.1684 -2320.1684 0.32170459 0.47835478 0.35355545 0.13320354 -2320.1684 0 1647600 -2320.1684 -2320.1684 -0.61841885 -0.12295554 -0.93041576 -0.80188525 -2320.1684 0 1647700 -2320.1684 -2320.1684 0.00084879267 0.0012504115 0.0014030575 -0.00010709099 -2320.1684 0 1647800 -2320.1684 -2320.1684 1.1227027e-05 1.9535087e-05 2.0455166e-05 -6.3091724e-06 -2320.1684 0 1647900 -2320.1684 -2320.1684 1.6069534e-08 4.6394688e-08 -5.7212749e-09 7.5351887e-09 -2320.1684 0 Loop time of 1.52463 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.10241698 -2320.16844732 -2320.16844732 Force two-norm initial, final = 16.1976 1.51643e-10 Force max component initial, final = 14.5245 5.00772e-11 Final line search alpha, max atom move = 1 5.00772e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1317 | 1.1317 | 1.1317 | 0.0 | 74.23 Neigh | 0.21109 | 0.21109 | 0.21109 | 0.0 | 13.85 Comm | 0.058313 | 0.058313 | 0.058313 | 0.0 | 3.82 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.06 Other | | 0.1225 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 235 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647900 -2318.5414 -2318.5414 7442.715 3374.6092 -2037.1587 20990.695 -2318.5414 0 1648000 -2318.6906 -2318.6906 -626.18414 217.59029 -505.84702 -1590.2957 -2318.6906 0 1648100 -2318.6919 -2318.6919 6.6836557 -7.630505 27.19141 0.49006189 -2318.6919 0 1648200 -2318.6919 -2318.6919 -19.835116 -42.203598 -2.8319082 -14.469843 -2318.6919 0 1648300 -2318.6919 -2318.6919 0.10432254 -2.145568 0.38630511 2.0722306 -2318.6919 0 1648400 -2318.6919 -2318.6919 0.21088011 0.19355428 -0.95146777 1.3905538 -2318.6919 0 1648500 -2318.6919 -2318.6919 -0.29450446 -0.53752724 -0.27977085 -0.06621528 -2318.6919 0 1648600 -2318.6919 -2318.6919 -0.11746912 -0.10895898 -0.13255607 -0.11089229 -2318.6919 0 1648700 -2318.6919 -2318.6919 0.0015379865 0.0012121598 0.001838335 0.0015634646 -2318.6919 0 1648800 -2318.6919 -2318.6919 1.07514e-05 1.4404714e-05 -8.0430876e-06 2.5892575e-05 -2318.6919 0 1648863 -2318.6919 -2318.6919 4.8971204e-08 -5.4361433e-09 5.7854646e-08 9.4495109e-08 -2318.6919 0 Loop time of 1.5317 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 = -2318.54140698 -2318.69193876 -2318.69193876 Force two-norm initial, final = 24.0637 2.16439e-10 Force max component initial, final = 22.658 1.01991e-10 Final line search alpha, max atom move = 1 1.01991e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0792 | 1.0792 | 1.0792 | 0.0 | 70.46 Neigh | 0.2735 | 0.2735 | 0.2735 | 0.0 | 17.86 Comm | 0.060926 | 0.060926 | 0.060926 | 0.0 | 3.98 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.05 Other | | 0.117 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 304 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648863 -2316.7413 -2316.7413 9027.4403 2214.1404 -1164.8476 26033.028 -2316.7413 0 1648900 -2316.9457 -2316.9457 83.86763 -680.27812 1610.3152 -678.43415 -2316.9457 0 1649000 -2316.959 -2316.959 -183.72597 -385.98677 35.99798 -201.18914 -2316.959 0 1649100 -2316.9593 -2316.9593 48.615175 -17.047288 51.365572 111.52724 -2316.9593 0 1649200 -2316.9593 -2316.9593 8.0757645 14.770257 84.299123 -74.842087 -2316.9593 0 1649300 -2316.9593 -2316.9593 -16.370264 -5.2076923 -29.566028 -14.337071 -2316.9593 0 1649400 -2316.9593 -2316.9593 -0.56097366 -0.36437913 -0.79604139 -0.52250047 -2316.9593 0 1649500 -2316.9593 -2316.9593 -0.18796177 -0.11404761 -0.2593055 -0.19053218 -2316.9593 0 1649501 -2316.9593 -2316.9593 0.012925082 0.063133572 0.0098286911 -0.034187019 -2316.9593 0 Loop time of 1.15098 on 1 procs for 638 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.74131206 -2316.95933743 -2316.95933743 Force two-norm initial, final = 29.4631 0.000103438 Force max component initial, final = 28.1131 6.82215e-05 Final line search alpha, max atom move = 1 6.82215e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71631 | 0.71631 | 0.71631 | 0.0 | 62.23 Neigh | 0.30701 | 0.30701 | 0.30701 | 0.0 | 26.67 Comm | 0.048882 | 0.048882 | 0.048882 | 0.0 | 4.25 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.05 Other | | 0.07808 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 340 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649501 -2314.9227 -2314.9227 9407.3282 960.17411 -534.2274 27796.038 -2314.9227 0 1649600 -2315.1644 -2315.1644 39.209907 620.4656 -736.68338 233.8475 -2315.1644 0 1649700 -2315.1654 -2315.1654 9.0729574 6.9125584 13.449649 6.8566647 -2315.1654 0 1649800 -2315.1654 -2315.1654 -3.5868082 9.2786922 -11.48354 -8.5555764 -2315.1654 0 1649900 -2315.1654 -2315.1654 0.48636533 0.13025493 0.26077498 1.0680661 -2315.1654 0 1650000 -2315.1654 -2315.1654 -0.018293681 0.035467718 0.10119486 -0.19154362 -2315.1654 0 1650100 -2315.1654 -2315.1654 -0.066499993 -0.031176267 0.0044439994 -0.17276771 -2315.1654 0 1650200 -2315.1654 -2315.1654 0.17162723 0.18541659 0.16347575 0.16598934 -2315.1654 0 1650300 -2315.1654 -2315.1654 0.001278136 0.000979871 0.0011605679 0.001693969 -2315.1654 0 1650348 -2315.1654 -2315.1654 -0.0010553512 -0.0016316114 -0.0012156034 -0.00031883876 -2315.1654 0 Loop time of 1.34365 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 = -2314.92273956 -2315.16543205 -2315.16543205 Force two-norm initial, final = 31.3413 2.2297e-06 Force max component initial, final = 30.0331 1.76416e-06 Final line search alpha, max atom move = 1 1.76416e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94829 | 0.94829 | 0.94829 | 0.0 | 70.58 Neigh | 0.23822 | 0.23822 | 0.23822 | 0.0 | 17.73 Comm | 0.053111 | 0.053111 | 0.053111 | 0.0 | 3.95 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.05 Other | | 0.1032 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 264 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650348 -2313.2172 -2313.2172 9076.4947 1.38268 -158.44684 27386.548 -2313.2172 0 1650400 -2313.4414 -2313.4414 -133.97556 -741.78315 -506.12388 845.98034 -2313.4414 0 1650500 -2313.4483 -2313.4483 -2.0505517 -100.57599 47.964301 46.460035 -2313.4483 0 1650600 -2313.4485 -2313.4485 -12.471703 -33.242006 -55.086225 50.913122 -2313.4485 0 1650700 -2313.4485 -2313.4485 0.10392325 1.3582449 0.39142838 -1.4379035 -2313.4485 0 1650800 -2313.4485 -2313.4485 -0.71314938 -0.68848508 0.78129715 -2.2322602 -2313.4485 0 1650900 -2313.4485 -2313.4485 -0.12690698 0.70070986 -0.98381336 -0.097617443 -2313.4485 0 1651000 -2313.4485 -2313.4485 0.52156653 0.39010516 0.89775671 0.27683772 -2313.4485 0 1651100 -2313.4485 -2313.4485 0.049127186 -0.21890135 0.11940077 0.24688214 -2313.4485 0 1651200 -2313.4485 -2313.4485 -0.0046304912 -0.0091681431 0.013832808 -0.018556138 -2313.4485 0 1651300 -2313.4485 -2313.4485 -0.0027516347 -0.00098380482 -0.0028815779 -0.0043895214 -2313.4485 0 1651400 -2313.4485 -2313.4485 -3.9304095e-05 -4.1891659e-05 -7.7138707e-05 1.1180815e-06 -2313.4485 0 1651500 -2313.4485 -2313.4485 1.3630311e-06 7.5119279e-08 1.3612427e-06 2.6527313e-06 -2313.4485 0 1651532 -2313.4485 -2313.4485 3.5977705e-08 6.7754277e-08 7.8616717e-08 -3.8437881e-08 -2313.4485 0 Loop time of 1.75644 on 1 procs for 1184 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.21721704 -2313.44851629 -2313.44851629 Force two-norm initial, final = 30.8397 1.98941e-10 Force max component initial, final = 29.6079 8.50383e-11 Final line search alpha, max atom move = 1 8.50383e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3237 | 1.3237 | 1.3237 | 0.0 | 75.36 Neigh | 0.21906 | 0.21906 | 0.21906 | 0.0 | 12.47 Comm | 0.067242 | 0.067242 | 0.067242 | 0.0 | 3.83 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.06 Other | | 0.1452 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 243 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651532 -2311.6841 -2311.6841 8357.1085 -544.24049 11.310785 25604.255 -2311.6841 0 1651600 -2311.8803 -2311.8803 -628.03686 901.76437 -1820.9733 -964.90165 -2311.8803 0 1651700 -2311.8838 -2311.8838 33.933431 73.309493 92.702024 -64.211224 -2311.8838 0 1651800 -2311.8838 -2311.8838 -2.7883925 -2.041373 -1.3518151 -4.9719895 -2311.8838 0 1651900 -2311.8838 -2311.8838 -0.61761462 -0.66106935 -1.0273152 -0.1644593 -2311.8838 0 1651995 -2311.8838 -2311.8838 -0.0028682301 -0.04977402 -0.043561805 0.084731135 -2311.8838 0 Loop time of 0.777816 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.68412326 -2311.8838382 -2311.8838382 Force two-norm initial, final = 28.8156 0.000279302 Force max component initial, final = 27.6973 9.16546e-05 Final line search alpha, max atom move = 1 9.16546e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51627 | 0.51627 | 0.51627 | 0.0 | 66.37 Neigh | 0.17131 | 0.17131 | 0.17131 | 0.0 | 22.02 Comm | 0.032483 | 0.032483 | 0.032483 | 0.0 | 4.18 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.05 Other | | 0.05728 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 191 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651995 -2310.3459 -2310.3459 7481.7292 -833.8184 134.52298 23144.483 -2310.3459 0 1652000 -2310.4461 -2310.4461 -14017.07 -12983.681 -11734.829 -17332.7 -2310.4461 0 1652100 -2310.5069 -2310.5069 -315.08596 -279.88523 -206.12378 -459.24887 -2310.5069 0 1652200 -2310.5072 -2310.5072 -0.28168191 7.0248934 -3.2656008 -4.6043383 -2310.5072 0 1652300 -2310.5073 -2310.5073 -30.23745 -32.640392 -39.429876 -18.64208 -2310.5073 0 1652400 -2310.5073 -2310.5073 -0.42844409 2.149397 -0.015425288 -3.419304 -2310.5073 0 1652500 -2310.5073 -2310.5073 3.0917257 4.9219187 3.9827005 0.37055797 -2310.5073 0 1652600 -2310.5073 -2310.5073 0.10601073 0.031652977 -0.21482902 0.50120824 -2310.5073 0 1652700 -2310.5073 -2310.5073 -1.4735612 -2.1410749 -1.3568184 -0.92279023 -2310.5073 0 1652800 -2310.5073 -2310.5073 -0.019028704 -0.03593077 0.029921356 -0.051076699 -2310.5073 0 1652880 -2310.5073 -2310.5073 -0.00086525407 -0.0020886814 -0.00047999814 -2.7082701e-05 -2310.5073 0 Loop time of 1.3554 on 1 procs for 885 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.34593166 -2310.50725438 -2310.50725438 Force two-norm initial, final = 26.0289 3.30579e-06 Force max component initial, final = 25.0506 2.26204e-06 Final line search alpha, max atom move = 1 2.26204e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98311 | 0.98311 | 0.98311 | 0.0 | 72.53 Neigh | 0.20912 | 0.20912 | 0.20912 | 0.0 | 15.43 Comm | 0.053425 | 0.053425 | 0.053425 | 0.0 | 3.94 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.06 Other | | 0.1088 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 Neighbor list builds = 233 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652880 -2309.209 -2309.209 6343.2043 -1098.3457 222.31168 19905.647 -2309.209 0 1652900 -2309.3149 -2309.3149 -1507.7719 872.42504 -2453.6667 -2942.0741 -2309.3149 0 1653000 -2309.3298 -2309.3298 -21.820503 581.0868 -626.17441 -20.373897 -2309.3298 0 1653100 -2309.3301 -2309.3301 -30.343968 1.7560023 -56.791958 -35.99595 -2309.3301 0 1653200 -2309.3301 -2309.3301 1.5314891 -4.1644272 8.4722613 0.28663317 -2309.3301 0 1653300 -2309.3301 -2309.3301 18.709726 21.545791 7.494708 27.08868 -2309.3301 0 1653400 -2309.3301 -2309.3301 -1.3361471 -0.83288775 -0.37231124 -2.8032422 -2309.3301 0 1653500 -2309.3301 -2309.3301 0.067139836 0.32666033 -0.1651184 0.039877575 -2309.3301 0 1653600 -2309.3301 -2309.3301 0.32961309 0.061126628 0.81190045 0.1158122 -2309.3301 0 1653700 -2309.3301 -2309.3301 0.030593324 -0.096588274 0.16179007 0.026578177 -2309.3301 0 1653788 -2309.3301 -2309.3301 -0.19988797 -0.23424455 -0.27827266 -0.087146711 -2309.3301 0 Loop time of 1.45144 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.20897242 -2309.33007641 -2309.33007641 Force two-norm initial, final = 22.4075 0.00043195 Force max component initial, final = 21.5563 0.000301472 Final line search alpha, max atom move = 1 0.000301472 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 69.65 Neigh | 0.2708 | 0.2708 | 0.2708 | 0.0 | 18.66 Comm | 0.058055 | 0.058055 | 0.058055 | 0.0 | 4.00 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.06 Other | | 0.1107 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 302 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653788 -2308.2626 -2308.2626 5260.8841 -1174.0017 240.74197 16715.912 -2308.2626 0 1653800 -2308.3321 -2308.3321 -56.868636 -245.47392 438.45582 -363.58781 -2308.3321 0 1653900 -2308.3486 -2308.3486 33.249499 37.048872 31.049745 31.649881 -2308.3486 0 1654000 -2308.3489 -2308.3489 -15.215768 -25.963707 -3.2127113 -16.470885 -2308.3489 0 1654100 -2308.3489 -2308.3489 2.5635236 -8.0795505 4.2739677 11.496154 -2308.3489 0 1654200 -2308.3489 -2308.3489 -0.60338312 7.8945976 -9.7677961 0.063049128 -2308.3489 0 1654300 -2308.3489 -2308.3489 -0.20130578 -0.12756638 -0.21760949 -0.25874145 -2308.3489 0 1654400 -2308.3489 -2308.3489 0.0060660998 0.053947363 -0.04718245 0.011433386 -2308.3489 0 1654500 -2308.3489 -2308.3489 0.0025001987 0.00032941122 0.0055428083 0.0016283767 -2308.3489 0 1654600 -2308.3489 -2308.3489 1.0304545e-05 1.0668277e-05 9.3982193e-06 1.0847139e-05 -2308.3489 0 1654697 -2308.3489 -2308.3489 1.1912607e-07 -3.4750229e-08 1.616055e-07 2.3052296e-07 -2308.3489 0 Loop time of 1.38801 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.26261099 -2308.3488722 -2308.3488722 Force two-norm initial, final = 18.8286 3.15932e-10 Force max component initial, final = 18.1104 2.49754e-10 Final line search alpha, max atom move = 1 2.49754e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 72.80 Neigh | 0.21271 | 0.21271 | 0.21271 | 0.0 | 15.32 Comm | 0.053626 | 0.053626 | 0.053626 | 0.0 | 3.86 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.06 Other | | 0.1102 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 237 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654697 -2307.4991 -2307.4991 4264.3581 -1034.1038 223.20145 13603.977 -2307.4991 0 1654700 -2307.5066 -2307.5066 4713.8673 1723.9162 887.20584 11530.48 -2307.5066 0 1654800 -2307.5565 -2307.5565 -84.262882 -172.81346 -4.1262493 -75.848942 -2307.5565 0 1654900 -2307.5568 -2307.5568 15.185181 32.684213 36.655452 -23.784124 -2307.5568 0 1655000 -2307.5568 -2307.5568 2.4994641 12.015544 -3.5348412 -0.98231087 -2307.5568 0 1655100 -2307.5568 -2307.5568 4.1329641 19.237647 3.5884362 -10.427191 -2307.5568 0 1655200 -2307.5568 -2307.5568 0.22185209 0.90350353 0.10510644 -0.3430537 -2307.5568 0 1655300 -2307.5568 -2307.5568 0.074139103 0.19303051 0.28456235 -0.25517555 -2307.5568 0 1655400 -2307.5568 -2307.5568 0.10773244 0.13696991 0.11298395 0.073243462 -2307.5568 0 1655500 -2307.5568 -2307.5568 -0.00035083143 -0.01538742 0.023838468 -0.0095035425 -2307.5568 0 1655600 -2307.5568 -2307.5568 0.00038566579 0.00047154915 0.00082174387 -0.00013629565 -2307.5568 0 1655700 -2307.5568 -2307.5568 2.056807e-06 1.2127159e-06 8.6015742e-07 4.0975476e-06 -2307.5568 0 1655707 -2307.5568 -2307.5568 -2.2565941e-07 5.1101563e-07 1.1661092e-06 -2.354103e-06 -2307.5568 0 Loop time of 1.5352 on 1 procs for 1010 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.49912665 -2307.55684445 -2307.55684445 Force two-norm initial, final = 15.3223 9.28253e-09 Force max component initial, final = 14.7447 2.55151e-09 Final line search alpha, max atom move = 1 2.55151e-09 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1246 | 1.1246 | 1.1246 | 0.0 | 73.25 Neigh | 0.22831 | 0.22831 | 0.22831 | 0.0 | 14.87 Comm | 0.058825 | 0.058825 | 0.058825 | 0.0 | 3.83 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.06 Other | | 0.1224 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 254 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655707 -2306.9106 -2306.9106 3121.9031 -1048.7998 53.562866 10360.946 -2306.9106 0 1655800 -2306.9449 -2306.9449 36.189365 50.862791 22.995616 34.709688 -2306.9449 0 1655900 -2306.9451 -2306.9451 -6.681606 -17.481603 -8.3586971 5.7954816 -2306.9451 0 1656000 -2306.9451 -2306.9451 0.79962995 4.1728792 -0.35452467 -1.4194647 -2306.9451 0 1656100 -2306.9451 -2306.9451 -0.64582444 -0.64275176 -0.67543596 -0.6192856 -2306.9451 0 1656200 -2306.9451 -2306.9451 -0.23969576 -0.39326532 -0.32452471 -0.0012972496 -2306.9451 0 1656300 -2306.9451 -2306.9451 -0.32937695 -0.17187141 -0.62026708 -0.19599237 -2306.9451 0 1656400 -2306.9451 -2306.9451 -0.054408154 -0.089367597 -0.042975538 -0.030881327 -2306.9451 0 1656500 -2306.9451 -2306.9451 -0.00043894471 -0.00068004047 -0.00037958066 -0.000257213 -2306.9451 0 1656590 -2306.9451 -2306.9451 -7.7764786e-06 -2.2302916e-05 1.2837664e-05 -1.3864184e-05 -2306.9451 0 Loop time of 1.30461 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.91060479 -2306.94506047 -2306.94506047 Force two-norm initial, final = 11.6994 3.32803e-08 Force max component initial, final = 11.2335 2.41879e-08 Final line search alpha, max atom move = 1 2.41879e-08 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98357 | 0.98357 | 0.98357 | 0.0 | 75.39 Neigh | 0.16323 | 0.16323 | 0.16323 | 0.0 | 12.51 Comm | 0.049466 | 0.049466 | 0.049466 | 0.0 | 3.79 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.06 Other | | 0.1074 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 182 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656590 -2306.4886 -2306.4886 2305.8194 -652.30824 79.010504 7490.7561 -2306.4886 0 1656600 -2306.5029 -2306.5029 1276.1078 2354.1308 34.807214 1439.3855 -2306.5029 0 1656700 -2306.5066 -2306.5066 4.2833624 16.661966 -81.115462 77.303584 -2306.5066 0 1656800 -2306.5067 -2306.5067 -0.72413795 -17.801506 2.8021057 12.826986 -2306.5067 0 1656900 -2306.5067 -2306.5067 -2.2438575 -0.074994384 0.13855417 -6.7951322 -2306.5067 0 1657000 -2306.5067 -2306.5067 0.13062828 -0.28454942 0.33735515 0.33907912 -2306.5067 0 1657100 -2306.5067 -2306.5067 0.052174483 0.014967826 0.14253861 -0.00098298924 -2306.5067 0 1657118 -2306.5067 -2306.5067 0.0087729549 -0.0033204125 0.0041172731 0.025522004 -2306.5067 0 Loop time of 0.845159 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 = -2306.48863476 -2306.50669458 -2306.50669458 Force two-norm initial, final = 8.44276 0.000109829 Force max component initial, final = 8.12363 2.76784e-05 Final line search alpha, max atom move = 1 2.76784e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58841 | 0.58841 | 0.58841 | 0.0 | 69.62 Neigh | 0.15814 | 0.15814 | 0.15814 | 0.0 | 18.71 Comm | 0.033617 | 0.033617 | 0.033617 | 0.0 | 3.98 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.05 Other | | 0.06439 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 176 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657118 -2306.2269 -2306.2269 1413.6666 -470.72082 76.654644 4635.066 -2306.2269 0 1657200 -2306.2338 -2306.2338 -154.75982 -96.769256 -275.76722 -91.742987 -2306.2338 0 1657300 -2306.2339 -2306.2339 3.7155458 4.7376448 2.6421126 3.7668799 -2306.2339 0 1657400 -2306.2339 -2306.2339 0.99616815 -3.3350335 -3.1503648 9.4739028 -2306.2339 0 1657500 -2306.2339 -2306.2339 -0.13533688 0.35742228 0.15071112 -0.91414405 -2306.2339 0 1657541 -2306.2339 -2306.2339 0.17215385 -0.27064449 -0.059938835 0.84704487 -2306.2339 0 Loop time of 0.70345 on 1 procs for 423 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.22690798 -2306.23392086 -2306.23392086 Force two-norm initial, final = 5.22964 0.00118454 Force max component initial, final = 5.02762 0.000918786 Final line search alpha, max atom move = 1 0.000918786 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47157 | 0.47157 | 0.47157 | 0.0 | 67.04 Neigh | 0.15028 | 0.15028 | 0.15028 | 0.0 | 21.36 Comm | 0.029051 | 0.029051 | 0.029051 | 0.0 | 4.13 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.05 Other | | 0.05212 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 167 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657541 -2306.1226 -2306.1226 572.78405 -150.23829 58.641495 1809.9489 -2306.1226 0 1657600 -2306.1237 -2306.1237 25.816823 29.321835 -54.159923 102.28856 -2306.1237 0 1657700 -2306.1238 -2306.1238 -2.7059766 -3.4533692 -2.4112873 -2.2532732 -2306.1238 0 1657800 -2306.1238 -2306.1238 0.13765669 3.4175948 -5.4116052 2.4069804 -2306.1238 0 1657900 -2306.1238 -2306.1238 3.7168982 2.0401285 5.6293854 3.4811807 -2306.1238 0 1658000 -2306.1238 -2306.1238 -0.060394876 0.18805304 -0.49817458 0.12893691 -2306.1238 0 1658100 -2306.1238 -2306.1238 -0.03746664 0.18369816 -0.2863668 -0.0097312772 -2306.1238 0 1658200 -2306.1238 -2306.1238 0.16531684 0.20097478 0.093516572 0.20145918 -2306.1238 0 1658300 -2306.1238 -2306.1238 -0.035969232 -0.075833624 -0.0043855887 -0.027688484 -2306.1238 0 1658400 -2306.1238 -2306.1238 -0.00036052863 -0.00050580213 -0.00032305041 -0.00025273335 -2306.1238 0 1658500 -2306.1238 -2306.1238 -2.4881425e-07 8.8213215e-07 5.4037119e-07 -2.1689461e-06 -2306.1238 0 1658578 -2306.1238 -2306.1238 -6.8436321e-07 3.3954952e-07 4.2742013e-06 -6.6668404e-06 -2306.1238 0 Loop time of 1.441 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.12262777 -2306.12376072 -2306.12376072 Force two-norm initial, final = 2.04331 9.0141e-09 Force max component initial, final = 1.96347 7.23236e-09 Final line search alpha, max atom move = 1 7.23236e-09 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1328 | 1.1328 | 1.1328 | 0.0 | 78.62 Neigh | 0.12623 | 0.12623 | 0.12623 | 0.0 | 8.76 Comm | 0.054047 | 0.054047 | 0.054047 | 0.0 | 3.75 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.06 Other | | 0.1268 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 142 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 : 1658578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658578 -2306.1749 -2306.1749 -172.58679 198.45451 18.612131 -734.827 -2306.1749 0 1658600 -2306.1751 -2306.1751 -31.700913 30.063893 89.317335 -214.48397 -2306.1751 0 1658700 -2306.1751 -2306.1751 -3.0447306 7.0529878 -6.9507138 -9.2364659 -2306.1751 0 1658800 -2306.1751 -2306.1751 -0.063777745 -0.97088933 -0.71571317 1.4952693 -2306.1751 0 1658900 -2306.1751 -2306.1751 0.012694345 0.65617074 0.71188769 -1.3299754 -2306.1751 0 1659000 -2306.1751 -2306.1751 0.0015621411 -0.0020156138 -0.11883395 0.12553599 -2306.1751 0 1659084 -2306.1751 -2306.1751 0.0099566471 0.15474031 0.039632274 -0.16450265 -2306.1751 0 Loop time of 0.725754 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 = -2306.17486561 -2306.17507859 -2306.17507859 Force two-norm initial, final = 0.859163 0.00027035 Force max component initial, final = 0.797195 0.000178465 Final line search alpha, max atom move = 1 0.000178465 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55358 | 0.55358 | 0.55358 | 0.0 | 76.28 Neigh | 0.081805 | 0.081805 | 0.081805 | 0.0 | 11.27 Comm | 0.027996 | 0.027996 | 0.027996 | 0.0 | 3.86 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.06 Other | | 0.06183 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59542 ave 59542 max 59542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59542 Ave neighs/atom = 513.293 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 : 1659084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659084 -2306.3831 -2306.3831 -1103.5122 253.70813 -95.415584 -3468.8291 -2306.3831 0 1659100 -2306.3866 -2306.3866 -438.01973 -435.37102 -283.80026 -594.8879 -2306.3866 0 1659200 -2306.3872 -2306.3872 7.7130362 14.125617 7.1790055 1.8344863 -2306.3872 0 1659300 -2306.3872 -2306.3872 -3.9584844 1.6646329 -2.8130511 -10.727035 -2306.3872 0 1659400 -2306.3872 -2306.3872 -1.0919898 -2.2942572 -0.57625655 -0.40545565 -2306.3872 0 1659500 -2306.3872 -2306.3872 0.45018852 0.59869727 -0.53221769 1.284086 -2306.3872 0 1659505 -2306.3872 -2306.3872 -0.13951551 -0.26082511 0.057473226 -0.21519463 -2306.3872 0 Loop time of 0.669089 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.38307585 -2306.38721187 -2306.38721187 Force two-norm initial, final = 3.90522 0.000512756 Force max component initial, final = 3.76318 0.00028293 Final line search alpha, max atom move = 1 0.00028293 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46199 | 0.46199 | 0.46199 | 0.0 | 69.05 Neigh | 0.12798 | 0.12798 | 0.12798 | 0.0 | 19.13 Comm | 0.027353 | 0.027353 | 0.027353 | 0.0 | 4.09 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.05 Other | | 0.0513 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59454 ave 59454 max 59454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59454 Ave neighs/atom = 512.534 Neighbor list builds = 144 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659505 -2306.7501 -2306.7501 -1849.5502 572.16101 -93.951777 -6026.8599 -2306.7501 0 1659600 -2306.7626 -2306.7626 -97.514578 282.46409 -198.84859 -376.15923 -2306.7626 0 1659700 -2306.7628 -2306.7628 -1.4237261 -1.2633388 -1.2965536 -1.7112859 -2306.7628 0 1659800 -2306.7628 -2306.7628 0.6334244 -3.2014812 3.8429462 1.2588082 -2306.7628 0 1659900 -2306.7628 -2306.7628 -0.21376191 -0.37325707 0.033196061 -0.30122472 -2306.7628 0 1660000 -2306.7628 -2306.7628 0.0050277779 0.0072111742 0.0058498486 0.002022311 -2306.7628 0 1660100 -2306.7628 -2306.7628 4.527228e-06 5.3001161e-05 -0.00011052422 7.110474e-05 -2306.7628 0 1660161 -2306.7628 -2306.7628 -3.8360703e-06 -1.0891812e-05 -1.7130615e-05 1.6514215e-05 -2306.7628 0 Loop time of 0.966662 on 1 procs for 656 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.75010637 -2306.76284923 -2306.76284923 Force two-norm initial, final = 6.79563 2.87069e-08 Force max component initial, final = 6.53766 1.85798e-08 Final line search alpha, max atom move = 1 1.85798e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72374 | 0.72374 | 0.72374 | 0.0 | 74.87 Neigh | 0.12461 | 0.12461 | 0.12461 | 0.0 | 12.89 Comm | 0.037174 | 0.037174 | 0.037174 | 0.0 | 3.85 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.06 Other | | 0.08045 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59470 ave 59470 max 59470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59470 Ave neighs/atom = 512.672 Neighbor list builds = 140 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660161 -2307.282 -2307.282 -2626.4572 708.99447 -57.450633 -8530.9155 -2307.282 0 1660200 -2307.3063 -2307.3063 -11.337609 -43.172602 -12.331739 21.491513 -2307.3063 0 1660300 -2307.308 -2307.308 -13.374535 19.975433 -32.21122 -27.887818 -2307.308 0 1660400 -2307.3081 -2307.3081 2.4834273 3.805858 1.9522781 1.6921457 -2307.3081 0 1660500 -2307.3081 -2307.3081 2.6262989 5.4895701 4.4657829 -2.0764562 -2307.3081 0 1660600 -2307.3081 -2307.3081 0.55353763 0.37401824 0.62296359 0.66363105 -2307.3081 0 1660700 -2307.3081 -2307.3081 -0.32023305 0.66861961 -0.73764246 -0.89167628 -2307.3081 0 1660765 -2307.3081 -2307.3081 -0.18393181 -0.19735025 -0.34712619 -0.0073189836 -2307.3081 0 Loop time of 0.986208 on 1 procs for 604 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.28196284 -2307.30809204 -2307.30809204 Force two-norm initial, final = 9.61123 0.000443176 Force max component initial, final = 9.25244 0.000376406 Final line search alpha, max atom move = 1 0.000376406 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66092 | 0.66092 | 0.66092 | 0.0 | 67.02 Neigh | 0.20982 | 0.20982 | 0.20982 | 0.0 | 21.28 Comm | 0.040655 | 0.040655 | 0.040655 | 0.0 | 4.12 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.05 Other | | 0.07418 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59446 ave 59446 max 59446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59446 Ave neighs/atom = 512.466 Neighbor list builds = 236 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660765 -2307.9859 -2307.9859 -3438.1182 866.64186 -195.44228 -10985.554 -2307.9859 0 1660800 -2308.0274 -2308.0274 -342.17441 209.13505 -693.32086 -542.33742 -2308.0274 0 1660900 -2308.0305 -2308.0305 48.939334 310.40508 -55.723086 -107.86399 -2308.0305 0 1661000 -2308.0305 -2308.0305 -16.591347 -42.936886 -5.7529818 -1.0841729 -2308.0305 0 1661100 -2308.0305 -2308.0305 10.236409 0.53798793 -4.8840184 35.055258 -2308.0305 0 1661200 -2308.0305 -2308.0305 2.6917917 6.90617 3.0453321 -1.8761269 -2308.0305 0 1661300 -2308.0305 -2308.0305 -0.032546883 -0.020470725 -0.037354411 -0.039815512 -2308.0305 0 1661400 -2308.0305 -2308.0305 -0.13620454 -0.098621671 -0.20099228 -0.10899967 -2308.0305 0 1661500 -2308.0305 -2308.0305 0.053713663 0.025111009 0.028711776 0.1073182 -2308.0305 0 1661600 -2308.0305 -2308.0305 -0.00088445342 -0.000670674 -0.0010125372 -0.00097014911 -2308.0305 0 1661665 -2308.0305 -2308.0305 1.096227e-06 1.437379e-05 -3.6127402e-05 2.5042293e-05 -2308.0305 0 Loop time of 1.34083 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.98594808 -2308.03051706 -2308.03051706 Force two-norm initial, final = 12.3783 6.62458e-08 Force max component initial, final = 11.9119 3.91632e-08 Final line search alpha, max atom move = 1 3.91632e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98402 | 0.98402 | 0.98402 | 0.0 | 73.39 Neigh | 0.19437 | 0.19437 | 0.19437 | 0.0 | 14.50 Comm | 0.052314 | 0.052314 | 0.052314 | 0.0 | 3.90 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.06 Other | | 0.1092 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59414 ave 59414 max 59414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59414 Ave neighs/atom = 512.19 Neighbor list builds = 218 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661665 -2308.8711 -2308.8711 -4216.8353 945.04387 -192.4968 -13403.053 -2308.8711 0 1661700 -2308.9336 -2308.9336 -392.64656 -236.59345 -1018.2147 76.868435 -2308.9336 0 1661800 -2308.9382 -2308.9382 -667.96551 516.64254 -1188.548 -1331.9911 -2308.9382 0 1661900 -2308.9387 -2308.9387 -6.6270796 -2.1636603 -6.9197628 -10.797816 -2308.9387 0 1662000 -2308.9387 -2308.9387 6.2302223 9.6022691 -1.280932 10.36933 -2308.9387 0 1662100 -2308.9387 -2308.9387 5.0798424 1.9387847 2.5778431 10.722899 -2308.9387 0 1662200 -2308.9387 -2308.9387 -0.37360265 -0.37478275 -1.1684108 0.42238556 -2308.9387 0 1662300 -2308.9387 -2308.9387 -0.0181857 0.011967555 0.0021716324 -0.068696288 -2308.9387 0 1662338 -2308.9387 -2308.9387 -0.0030118019 0.0047228497 -0.0043657502 -0.0093925053 -2308.9387 0 Loop time of 1.0811 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 = -2308.87110084 -2308.93873236 -2308.93873236 Force two-norm initial, final = 15.0961 1.4115e-05 Force max component initial, final = 14.5288 1.01814e-05 Final line search alpha, max atom move = 1 1.01814e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73658 | 0.73658 | 0.73658 | 0.0 | 68.13 Neigh | 0.21757 | 0.21757 | 0.21757 | 0.0 | 20.13 Comm | 0.044314 | 0.044314 | 0.044314 | 0.0 | 4.10 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.05 Other | | 0.08191 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 244 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662338 -2309.9445 -2309.9445 -5040.4133 902.40259 -196.66767 -15826.975 -2309.9445 0 1662400 -2310.0371 -2310.0371 -425.5603 -315.12218 -456.81966 -504.73905 -2310.0371 0 1662500 -2310.0402 -2310.0402 -52.272426 -67.307979 -51.68744 -37.821858 -2310.0402 0 1662600 -2310.0403 -2310.0403 6.7444959 17.928449 -53.492496 55.797535 -2310.0403 0 1662700 -2310.0403 -2310.0403 -12.216738 -10.719327 -28.694209 2.7633218 -2310.0403 0 1662800 -2310.0403 -2310.0403 0.042302172 0.38910706 0.12069506 -0.38289561 -2310.0403 0 1662900 -2310.0403 -2310.0403 -0.15311666 0.23201101 -1.2253826 0.53402159 -2310.0403 0 1663000 -2310.0403 -2310.0403 -0.42570934 -0.48268903 0.50269366 -1.2971327 -2310.0403 0 1663100 -2310.0403 -2310.0403 0.029082651 -0.053378 0.17210415 -0.031478201 -2310.0403 0 1663200 -2310.0403 -2310.0403 2.7880418e-05 -0.00027179408 0.00013394752 0.00022148781 -2310.0403 0 1663231 -2310.0403 -2310.0403 0.00032765221 0.0004659578 0.0022175423 -0.0017005435 -2310.0403 0 Loop time of 1.35638 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.94453519 -2310.04033013 -2310.04033013 Force two-norm initial, final = 17.8101 3.08493e-06 Force max component initial, final = 17.15 2.40198e-06 Final line search alpha, max atom move = 1 2.40198e-06 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97388 | 0.97388 | 0.97388 | 0.0 | 71.80 Neigh | 0.21763 | 0.21763 | 0.21763 | 0.0 | 16.05 Comm | 0.054373 | 0.054373 | 0.054373 | 0.0 | 4.01 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.06 Other | | 0.1095 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 244 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663231 -2311.2118 -2311.2118 -5842.7715 782.08873 -251.39764 -18059.006 -2311.2118 0 1663300 -2311.3353 -2311.3353 -470.92964 -333.0888 -2121.0372 1041.3371 -2311.3353 0 1663400 -2311.3394 -2311.3394 113.29595 102.62084 182.74925 54.51776 -2311.3394 0 1663500 -2311.3394 -2311.3394 8.0159061 4.0600852 6.488729 13.498904 -2311.3394 0 1663600 -2311.3394 -2311.3394 -1.7506168 -2.3223759 -1.6326956 -1.2967789 -2311.3394 0 1663700 -2311.3394 -2311.3394 -2.1874541 -1.7181763 -3.6694301 -1.1747558 -2311.3394 0 1663800 -2311.3394 -2311.3394 0.81034702 0.28576552 0.85471511 1.2905604 -2311.3394 0 1663900 -2311.3394 -2311.3394 -0.075511978 -0.15127132 0.053800389 -0.129065 -2311.3394 0 1664000 -2311.3394 -2311.3394 -2.4234271e-06 -4.6403359e-05 7.3695373e-05 -3.4562296e-05 -2311.3394 0 1664100 -2311.3394 -2311.3394 3.9423017e-07 3.3540222e-08 6.1582205e-07 5.3332823e-07 -2311.3394 0 1664109 -2311.3394 -2311.3394 -9.4743392e-08 -4.1157548e-07 -1.8326073e-08 1.4567138e-07 -2311.3394 0 Loop time of 1.37448 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.2118435 -2311.33944607 -2311.33944607 Force two-norm initial, final = 20.3147 4.79079e-10 Force max component initial, final = 19.5601 4.45532e-10 Final line search alpha, max atom move = 1 4.45532e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96055 | 0.96055 | 0.96055 | 0.0 | 69.88 Neigh | 0.24871 | 0.24871 | 0.24871 | 0.0 | 18.10 Comm | 0.056249 | 0.056249 | 0.056249 | 0.0 | 4.09 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.05 Other | | 0.108 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 279 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664109 -2312.6722 -2312.6722 -6557.4841 557.77213 -87.651682 -20142.573 -2312.6722 0 1664200 -2312.8288 -2312.8288 192.78789 3.9675445 265.28529 309.11083 -2312.8288 0 1664300 -2312.8329 -2312.8329 6.8345752 -14.061748 27.827773 6.7377004 -2312.8329 0 1664400 -2312.833 -2312.833 -1.8141576 34.302405 1.247058 -40.991936 -2312.833 0 1664500 -2312.833 -2312.833 -1.2933091 0.056813793 -1.3491439 -2.5875971 -2312.833 0 1664600 -2312.833 -2312.833 0.64143858 0.54661768 0.92841237 0.44928571 -2312.833 0 1664700 -2312.833 -2312.833 0.038467025 0.015240649 0.045668713 0.054491713 -2312.833 0 1664800 -2312.833 -2312.833 0.048592279 0.021438957 -0.030135135 0.15447302 -2312.833 0 1664900 -2312.833 -2312.833 0.00069983622 0.00099939842 0.0011509369 -5.082661e-05 -2312.833 0 1665000 -2312.833 -2312.833 -2.932433e-07 -1.9775903e-07 8.9443104e-07 -1.5764019e-06 -2312.833 0 1665100 -2312.833 -2312.833 -4.1215436e-08 -1.8868787e-07 8.9365298e-08 -2.432374e-08 -2312.833 0 1665112 -2312.833 -2312.833 4.6719932e-09 7.3097098e-09 1.0423552e-08 -3.7172824e-09 -2312.833 0 Loop time of 1.52123 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.67221751 -2312.83298556 -2312.83298556 Force two-norm initial, final = 22.6437 4.79688e-11 Force max component initial, final = 21.8059 1.12788e-11 Final line search alpha, max atom move = 1 1.12788e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0874 | 1.0874 | 1.0874 | 0.0 | 71.48 Neigh | 0.24843 | 0.24843 | 0.24843 | 0.0 | 16.33 Comm | 0.061319 | 0.061319 | 0.061319 | 0.0 | 4.03 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.05 Other | | 0.1231 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 281 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665112 -2314.3061 -2314.3061 -7113.6745 172.42527 13.800382 -21527.249 -2314.3061 0 1665200 -2314.4917 -2314.4917 -294.51826 51.391925 -819.9443 -115.00241 -2314.4917 0 1665300 -2314.4959 -2314.4959 -48.023987 -81.137841 -4.0592211 -58.8749 -2314.4959 0 1665400 -2314.4961 -2314.4961 4.3486032 5.3310837 6.8872105 0.82751532 -2314.4961 0 1665500 -2314.4961 -2314.4961 -0.36929801 0.83188728 -1.9948045 0.0550232 -2314.4961 0 1665600 -2314.4961 -2314.4961 -0.022510668 0.083871465 -0.037861083 -0.11354239 -2314.4961 0 1665680 -2314.4961 -2314.4961 -0.11462715 -0.14835096 -0.054610188 -0.14092029 -2314.4961 0 Loop time of 0.980685 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 = -2314.30614993 -2314.49612063 -2314.49612063 Force two-norm initial, final = 24.2132 0.000230786 Force max component initial, final = 23.2921 0.000160401 Final line search alpha, max atom move = 1 0.000160401 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61811 | 0.61811 | 0.61811 | 0.0 | 63.03 Neigh | 0.25014 | 0.25014 | 0.25014 | 0.0 | 25.51 Comm | 0.042093 | 0.042093 | 0.042093 | 0.0 | 4.29 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.05 Other | | 0.06976 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 282 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665680 -2316.0625 -2316.0625 -7429.6097 -494.0884 349.73212 -22144.473 -2316.0625 0 1665700 -2316.2367 -2316.2367 -258.90164 2812.8474 -3594.6084 5.0560652 -2316.2367 0 1665800 -2316.2679 -2316.2679 48.333782 145.31231 -467.5735 467.26254 -2316.2679 0 1665900 -2316.2683 -2316.2683 32.482616 36.587663 21.14067 39.719514 -2316.2683 0 1666000 -2316.2683 -2316.2683 -0.76046615 1.7719036 7.1591143 -11.212416 -2316.2683 0 1666100 -2316.2684 -2316.2684 -32.640174 -39.941907 -63.681172 5.7025583 -2316.2684 0 1666200 -2316.2684 -2316.2684 0.92993984 3.7344086 0.77088466 -1.7154737 -2316.2684 0 1666300 -2316.2684 -2316.2684 -0.061359413 -0.51960921 0.38446185 -0.048930882 -2316.2684 0 1666387 -2316.2684 -2316.2684 -0.002570772 -0.013341458 -0.047882845 0.053511987 -2316.2684 0 Loop time of 1.14269 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.06248116 -2316.26835846 -2316.26835846 Force two-norm initial, final = 24.9364 7.94729e-05 Force max component initial, final = 23.9459 5.7869e-05 Final line search alpha, max atom move = 1 5.7869e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76828 | 0.76828 | 0.76828 | 0.0 | 67.23 Neigh | 0.2403 | 0.2403 | 0.2403 | 0.0 | 21.03 Comm | 0.047366 | 0.047366 | 0.047366 | 0.0 | 4.15 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.05 Other | | 0.08604 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 270 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666387 -2317.8389 -2317.8389 -7392.667 -1368.3455 747.17318 -21556.829 -2317.8389 0 1666400 -2317.9981 -2317.9981 -4438.801 -8070.316 -5954.0352 707.94803 -2317.9981 0 1666500 -2318.0362 -2318.0362 -124.86563 200.6152 -225.36255 -349.84953 -2318.0362 0 1666600 -2318.0372 -2318.0372 28.701367 11.650898 21.143581 53.309623 -2318.0372 0 1666700 -2318.0373 -2318.0373 1.5356793 -62.398591 27.71637 39.289258 -2318.0373 0 1666800 -2318.0373 -2318.0373 -2.2155358 -4.6879588 -1.6850582 -0.27359054 -2318.0373 0 1666900 -2318.0373 -2318.0373 0.39090112 -0.78280533 0.49775056 1.4577581 -2318.0373 0 1667000 -2318.0373 -2318.0373 -0.40273317 -0.5076696 0.0010374918 -0.70156739 -2318.0373 0 1667100 -2318.0373 -2318.0373 -0.051029573 -0.031949548 -0.040084401 -0.08105477 -2318.0373 0 1667200 -2318.0373 -2318.0373 0.0015290015 0.0011152731 0.0018322206 0.0016395108 -2318.0373 0 1667300 -2318.0373 -2318.0373 -1.495875e-06 -8.9829568e-07 -1.9931571e-06 -1.5961723e-06 -2318.0373 0 1667347 -2318.0373 -2318.0373 -8.7189858e-08 -1.55142e-07 1.0707322e-07 -2.1350079e-07 -2318.0373 0 Loop time of 1.46337 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.83894624 -2318.03734344 -2318.03734344 Force two-norm initial, final = 24.341 3.977e-10 Force max component initial, final = 23.2967 2.30753e-10 Final line search alpha, max atom move = 1 2.30753e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0448 | 1.0448 | 1.0448 | 0.0 | 71.40 Neigh | 0.24258 | 0.24258 | 0.24258 | 0.0 | 16.58 Comm | 0.058284 | 0.058284 | 0.058284 | 0.0 | 3.98 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.06 Other | | 0.1166 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 272 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667347 -2319.4721 -2319.4721 -6731.9919 -2371.6905 1420.0913 -19244.376 -2319.4721 0 1667400 -2319.6215 -2319.6215 1167.8491 441.9639 1560.2104 1501.3731 -2319.6215 0 1667500 -2319.6288 -2319.6288 -211.91313 -429.19908 -135.67294 -70.867367 -2319.6288 0 1667600 -2319.629 -2319.629 -4.3101406 29.774527 -8.1729871 -34.531961 -2319.629 0 1667700 -2319.629 -2319.629 -10.53049 1.9167346 34.999682 -68.507886 -2319.629 0 1667800 -2319.629 -2319.629 -11.788957 -19.526871 -10.217054 -5.6229457 -2319.629 0 1667900 -2319.629 -2319.629 -6.1630009 -15.373651 -8.1321294 5.0167775 -2319.629 0 1668000 -2319.629 -2319.629 0.036711513 -0.2369804 0.28196852 0.065146416 -2319.629 0 1668067 -2319.629 -2319.629 -0.43307756 -0.28531175 -0.078907066 -0.93501387 -2319.629 0 Loop time of 1.19742 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 = -2319.47205055 -2319.6289799 -2319.6289799 Force two-norm initial, final = 21.8859 0.00109768 Force max component initial, final = 20.786 0.00101002 Final line search alpha, max atom move = 1 0.00101002 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78396 | 0.78396 | 0.78396 | 0.0 | 65.47 Neigh | 0.27428 | 0.27428 | 0.27428 | 0.0 | 22.91 Comm | 0.050306 | 0.050306 | 0.050306 | 0.0 | 4.20 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.05 Other | | 0.08811 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 309 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668067 -2320.7366 -2320.7366 -5124.7688 -3335.7386 2289.715 -14328.283 -2320.7366 0 1668100 -2320.8174 -2320.8174 347.06036 1768.4426 -357.554 -369.70748 -2320.8174 0 1668200 -2320.8239 -2320.8239 -41.954563 -234.47494 214.25837 -105.64712 -2320.8239 0 1668300 -2320.824 -2320.824 -10.649208 -10.297937 -10.991499 -10.658188 -2320.824 0 1668400 -2320.824 -2320.824 5.2151072 21.117157 -24.60574 19.133905 -2320.824 0 1668500 -2320.824 -2320.824 -0.061248377 -0.70998548 1.5309226 -1.0046823 -2320.824 0 1668600 -2320.824 -2320.824 -0.30707124 -0.16902004 -1.975341 1.2231473 -2320.824 0 1668700 -2320.824 -2320.824 -0.36699047 -0.8837108 0.18776651 -0.40502711 -2320.824 0 1668800 -2320.824 -2320.824 -0.04032883 -0.039666587 -0.049870184 -0.031449719 -2320.824 0 1668900 -2320.824 -2320.824 -0.0002580727 0.00042319698 -0.0010238277 -0.00017358735 -2320.824 0 1668976 -2320.824 -2320.824 -0.0001498549 -0.0016712138 0.001401812 -0.00018016291 -2320.824 0 Loop time of 1.37619 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.7366363 -2320.82399028 -2320.82399028 Force two-norm initial, final = 16.7446 2.93904e-06 Force max component initial, final = 15.4687 1.80364e-06 Final line search alpha, max atom move = 1 1.80364e-06 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98709 | 0.98709 | 0.98709 | 0.0 | 71.73 Neigh | 0.22314 | 0.22314 | 0.22314 | 0.0 | 16.21 Comm | 0.054648 | 0.054648 | 0.054648 | 0.0 | 3.97 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.06 Other | | 0.1104 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 250 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668976 -2321.4192 -2321.4192 -2852.0239 -4325.1735 3349.5071 -7580.4051 -2321.4192 0 1669000 -2321.4407 -2321.4407 321.6638 37.532505 539.97648 387.4824 -2321.4407 0 1669100 -2321.4431 -2321.4431 -21.908359 -45.941542 16.317623 -36.101157 -2321.4431 0 1669200 -2321.4431 -2321.4431 -0.2558588 -4.1083284 13.090831 -9.7500793 -2321.4431 0 1669300 -2321.4432 -2321.4432 2.1611473 5.55596 3.5448126 -2.6173308 -2321.4432 0 1669400 -2321.4432 -2321.4432 2.5513202 4.7885694 2.1363253 0.7290659 -2321.4432 0 1669500 -2321.4432 -2321.4432 0.96362237 -2.3626166 2.9199168 2.3335669 -2321.4432 0 1669600 -2321.4432 -2321.4432 -9.3764986e-05 -0.00036754054 -0.00048749051 0.00057373609 -2321.4432 0 1669700 -2321.4432 -2321.4432 0.00015119317 0.00016571956 0.00016944756 0.00011841239 -2321.4432 0 1669766 -2321.4432 -2321.4432 7.0878886e-08 3.8390901e-07 -3.199303e-07 1.4865794e-07 -2321.4432 0 Loop time of 1.19408 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 = -2321.41919766 -2321.44315063 -2321.44315063 Force two-norm initial, final = 10.3904 5.74994e-10 Force max component initial, final = 8.18094 4.14302e-10 Final line search alpha, max atom move = 1 4.14302e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8602 | 0.8602 | 0.8602 | 0.0 | 72.04 Neigh | 0.18784 | 0.18784 | 0.18784 | 0.0 | 15.73 Comm | 0.048152 | 0.048152 | 0.048152 | 0.0 | 4.03 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.06 Other | | 0.09701 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 212 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669766 -2321.444 -2321.444 -246.51957 -4744.9905 4287.2039 -281.77207 -2321.444 0 1669800 -2321.445 -2321.445 7.7295209 -20.696439 39.412841 4.4721605 -2321.445 0 1669900 -2321.445 -2321.445 0.83021772 0.19413027 1.8217699 0.47475298 -2321.445 0 1670000 -2321.445 -2321.445 -0.14495222 -0.5575295 0.98147563 -0.8588028 -2321.445 0 1670004 -2321.445 -2321.445 0.21878405 0.16308382 0.52886565 -0.035597319 -2321.445 0 Loop time of 0.329808 on 1 procs for 238 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 = -2321.44398836 -2321.44498459 -2321.44498459 Force two-norm initial, final = 6.90709 0.000639763 Force max component initial, final = 5.11999 0.00057054 Final line search alpha, max atom move = 1 0.00057054 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25946 | 0.25946 | 0.25946 | 0.0 | 78.67 Neigh | 0.028396 | 0.028396 | 0.028396 | 0.0 | 8.61 Comm | 0.012489 | 0.012489 | 0.012489 | 0.0 | 3.79 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.06 Other | | 0.02921 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670004 -2320.9262 -2320.9262 2369.3474 -4529.3173 4898.2729 6739.0868 -2320.9262 0 1670100 -2320.9441 -2320.9441 -262.97092 -90.225908 -158.2347 -540.45216 -2320.9441 0 1670200 -2320.9443 -2320.9443 5.3030719 39.612782 -26.161534 2.4579669 -2320.9443 0 1670300 -2320.9443 -2320.9443 -13.343654 -16.179655 -27.083783 3.2324757 -2320.9443 0 1670400 -2320.9443 -2320.9443 1.3142838 1.6320103 0.98349341 1.3273476 -2320.9443 0 1670439 -2320.9443 -2320.9443 0.079469073 0.021488942 0.22260387 -0.0056855888 -2320.9443 0 Loop time of 0.72447 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.92624925 -2320.94427337 -2320.94427337 Force two-norm initial, final = 10.4702 0.000477849 Force max component initial, final = 7.27157 0.000240183 Final line search alpha, max atom move = 1 0.000240183 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47818 | 0.47818 | 0.47818 | 0.0 | 66.00 Neigh | 0.16178 | 0.16178 | 0.16178 | 0.0 | 22.33 Comm | 0.030433 | 0.030433 | 0.030433 | 0.0 | 4.20 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.05 Other | | 0.05364 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 182 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670439 -2321.6613 -2321.6613 -3402.1685 -679.99283 -299.98098 -9226.5317 -2321.6613 0 1670500 -2321.6947 -2321.6947 -1.2121483 -28.390185 -9.612006 34.365746 -2321.6947 0 1670600 -2321.6959 -2321.6959 -15.646815 30.973216 -112.75419 34.840531 -2321.6959 0 1670700 -2321.696 -2321.696 7.5645523 18.966781 12.938369 -9.2114935 -2321.696 0 1670800 -2321.696 -2321.696 -2.3451932 -1.2386496 -2.8823089 -2.9146212 -2321.696 0 1670898 -2321.696 -2321.696 0.040926239 0.046967662 0.034542539 0.041268515 -2321.696 0 Loop time of 0.757269 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.66131095 -2321.69596734 -2321.69596734 Force two-norm initial, final = 10.4322 8.59319e-05 Force max component initial, final = 9.95696 5.06745e-05 Final line search alpha, max atom move = 1 5.06745e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5047 | 0.5047 | 0.5047 | 0.0 | 66.65 Neigh | 0.16365 | 0.16365 | 0.16365 | 0.0 | 21.61 Comm | 0.031604 | 0.031604 | 0.031604 | 0.0 | 4.17 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.05 Other | | 0.05684 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 184 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670898 -2320.9592 -2320.9592 3306.3896 -4618.9208 5314.2623 9223.8272 -2320.9592 0 1670900 -2320.9623 -2320.9623 101.33546 1555.5338 199.32338 -1450.8508 -2320.9623 0 1671000 -2320.9918 -2320.9918 288.13276 908.43217 -415.31677 371.28286 -2320.9918 0 1671100 -2320.9924 -2320.9924 -19.401026 -26.353065 -8.9689628 -22.88105 -2320.9924 0 1671200 -2320.9925 -2320.9925 11.383439 23.742579 -1.089072 11.49681 -2320.9925 0 1671300 -2320.9925 -2320.9925 -0.6848217 -12.809298 1.5065986 9.2482344 -2320.9925 0 1671400 -2320.9925 -2320.9925 0.1119148 0.092480376 0.10234912 0.1409149 -2320.9925 0 1671500 -2320.9925 -2320.9925 -0.078372018 -0.18739864 0.15353401 -0.20125142 -2320.9925 0 1671600 -2320.9925 -2320.9925 0.00026300558 -0.0049169466 -0.002169193 0.0078751563 -2320.9925 0 1671700 -2320.9925 -2320.9925 -8.5154676e-05 -0.00016625873 0.00011175843 -0.00020096373 -2320.9925 0 1671800 -2320.9925 -2320.9925 4.851731e-07 3.1470811e-06 1.8518191e-06 -3.5433809e-06 -2320.9925 0 1671868 -2320.9925 -2320.9925 -1.5423924e-06 -3.0999753e-06 8.6202921e-07 -2.3892311e-06 -2320.9925 0 Loop time of 1.47231 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.95924318 -2320.9924739 -2320.9924739 Force two-norm initial, final = 12.8973 4.3914e-09 Force max component initial, final = 9.95191 3.34607e-09 Final line search alpha, max atom move = 1 3.34607e-09 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0682 | 1.0682 | 1.0682 | 0.0 | 72.56 Neigh | 0.22732 | 0.22732 | 0.22732 | 0.0 | 15.44 Comm | 0.057757 | 0.057757 | 0.057757 | 0.0 | 3.92 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.06 Other | | 0.118 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 254 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671868 -2320.0817 -2320.0817 4300.2675 -3915.358 5033.3718 11782.789 -2320.0817 0 1671900 -2320.1278 -2320.1278 177.78483 576.05469 -555.0896 512.3894 -2320.1278 0 1672000 -2320.1313 -2320.1313 -24.92809 -26.811045 -16.329266 -31.643958 -2320.1313 0 1672100 -2320.1315 -2320.1315 -25.391506 31.841438 -48.984483 -59.031474 -2320.1315 0 1672200 -2320.1315 -2320.1315 5.8754706 6.3358078 4.653818 6.636786 -2320.1315 0 1672300 -2320.1315 -2320.1315 11.443876 18.625196 11.215484 4.4909484 -2320.1315 0 1672400 -2320.1315 -2320.1315 -0.27559756 0.093551435 -0.32151049 -0.59883362 -2320.1315 0 1672500 -2320.1315 -2320.1315 -0.62611228 -0.34182912 -1.1742088 -0.36229896 -2320.1315 0 1672509 -2320.1315 -2320.1315 0.15057165 0.13329168 0.55376925 -0.23534597 -2320.1315 0 Loop time of 1.04412 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.08167407 -2320.13145893 -2320.13145893 Force two-norm initial, final = 14.9575 0.000811327 Force max component initial, final = 12.7153 0.000597677 Final line search alpha, max atom move = 1 0.000597677 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70545 | 0.70545 | 0.70545 | 0.0 | 67.56 Neigh | 0.21708 | 0.21708 | 0.21708 | 0.0 | 20.79 Comm | 0.042759 | 0.042759 | 0.042759 | 0.0 | 4.10 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.05 Other | | 0.07811 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59819 ave 59819 max 59819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59819 Ave neighs/atom = 515.681 Neighbor list builds = 243 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672509 -2319.217 -2319.217 4329.2186 -3254.2482 4364.8544 11877.05 -2319.217 0 1672600 -2319.2662 -2319.2662 -276.75558 -569.18134 -320.48472 59.399305 -2319.2662 0 1672700 -2319.2669 -2319.2669 23.414093 36.601826 4.7204814 28.919973 -2319.2669 0 1672800 -2319.267 -2319.267 -4.9711938 -11.93824 -8.9886217 6.0132801 -2319.267 0 1672900 -2319.267 -2319.267 -4.56341 -5.7922291 -7.24544 -0.65256087 -2319.267 0 1673000 -2319.267 -2319.267 0.21761178 -1.2661774 1.2282534 0.69075935 -2319.267 0 1673100 -2319.267 -2319.267 -0.34370639 -0.052115489 -0.94848841 -0.030515265 -2319.267 0 1673116 -2319.267 -2319.267 -0.028975993 -0.02198172 -0.06166085 -0.0032854095 -2319.267 0 Loop time of 1.03726 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.2169806 -2319.26701704 -2319.26701704 Force two-norm initial, final = 14.621 8.80772e-05 Force max component initial, final = 12.8203 6.65697e-05 Final line search alpha, max atom move = 1 6.65697e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66646 | 0.66646 | 0.66646 | 0.0 | 64.25 Neigh | 0.25309 | 0.25309 | 0.25309 | 0.0 | 24.40 Comm | 0.042827 | 0.042827 | 0.042827 | 0.0 | 4.13 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.05 Other | | 0.07425 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 283 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673116 -2318.4575 -2318.4575 3792.4243 -2625.03 3531.1821 10471.121 -2318.4575 0 1673200 -2318.4964 -2318.4964 -347.7047 -365.19042 51.371665 -729.29536 -2318.4964 0 1673300 -2318.4971 -2318.4971 6.6937692 4.4390992 12.807932 2.834276 -2318.4971 0 1673400 -2318.4971 -2318.4971 9.7633305 6.7228895 10.025932 12.54117 -2318.4971 0 1673500 -2318.4971 -2318.4971 1.7914695 0.37620835 3.7927192 1.205481 -2318.4971 0 1673600 -2318.4971 -2318.4971 -0.51999707 -1.2969993 -0.39499674 0.13200478 -2318.4971 0 1673700 -2318.4971 -2318.4971 -0.22655279 -0.35700824 0.1889611 -0.51161123 -2318.4971 0 1673800 -2318.4971 -2318.4971 -0.0022388728 -0.0015147453 -0.00085063847 -0.0043512346 -2318.4971 0 1673900 -2318.4971 -2318.4971 0.00022338706 0.00012520982 0.00070546748 -0.00016051612 -2318.4971 0 1673953 -2318.4971 -2318.4971 2.4508454e-06 -2.2299486e-06 3.9841957e-06 5.598289e-06 -2318.4971 0 Loop time of 1.25334 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 = -2318.4574922 -2318.49712079 -2318.49712079 Force two-norm initial, final = 12.7314 7.8204e-09 Force max component initial, final = 11.3056 6.04422e-09 Final line search alpha, max atom move = 1 6.04422e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91942 | 0.91942 | 0.91942 | 0.0 | 73.36 Neigh | 0.18273 | 0.18273 | 0.18273 | 0.0 | 14.58 Comm | 0.048911 | 0.048911 | 0.048911 | 0.0 | 3.90 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.05 Other | | 0.1014 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 204 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 : 1673953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673953 -2317.8542 -2317.8542 3110.0637 -1831.3884 2712.146 8449.4336 -2317.8542 0 1674000 -2317.8788 -2317.8788 1440.2093 1338.4982 2899.269 82.860526 -2317.8788 0 1674100 -2317.8798 -2317.8798 -13.631927 -39.959221 -7.6243381 6.6877792 -2317.8798 0 1674200 -2317.8798 -2317.8798 1.2247052 0.31905981 1.9429019 1.4121539 -2317.8798 0 1674300 -2317.8798 -2317.8798 1.6193103 0.10711789 -1.8520075 6.6028206 -2317.8798 0 1674400 -2317.8798 -2317.8798 1.7244275 2.1755068 2.9950492 0.0027264054 -2317.8798 0 1674489 -2317.8798 -2317.8798 0.13128234 -0.37453084 0.33441637 0.43396149 -2317.8798 0 Loop time of 0.863236 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 = -2317.85419584 -2317.87979796 -2317.87979796 Force two-norm initial, final = 10.1599 0.000726972 Force max component initial, final = 9.12501 0.000468648 Final line search alpha, max atom move = 1 0.000468648 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58833 | 0.58833 | 0.58833 | 0.0 | 68.15 Neigh | 0.17371 | 0.17371 | 0.17371 | 0.0 | 20.12 Comm | 0.035174 | 0.035174 | 0.035174 | 0.0 | 4.07 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.05 Other | | 0.06545 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 194 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674489 -2317.4323 -2317.4323 2117.3003 -1347.0403 1792.3887 5906.5526 -2317.4323 0 1674500 -2317.4424 -2317.4424 -440.52355 -654.4602 -566.56989 -100.54056 -2317.4424 0 1674600 -2317.4449 -2317.4449 17.691441 41.123092 -118.83638 130.78761 -2317.4449 0 1674700 -2317.4449 -2317.4449 4.0395247 1.5532171 16.444935 -5.8795786 -2317.4449 0 1674800 -2317.4449 -2317.4449 -16.300765 -20.316522 -17.922777 -10.662995 -2317.4449 0 1674900 -2317.4449 -2317.4449 -3.1963606 -4.6221366 -7.0533491 2.0864038 -2317.4449 0 1675000 -2317.4449 -2317.4449 0.059250169 0.11460233 -0.03878236 0.10193054 -2317.4449 0 1675100 -2317.4449 -2317.4449 0.0069518665 0.0050689359 0.0100099 0.0057767637 -2317.4449 0 1675200 -2317.4449 -2317.4449 -2.4318442e-05 -3.4997417e-05 5.3086107e-05 -9.1044016e-05 -2317.4449 0 1675281 -2317.4449 -2317.4449 1.1409467e-06 -2.2315192e-06 4.7148009e-06 9.3955831e-07 -2317.4449 0 Loop time of 1.17017 on 1 procs for 792 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.43225656 -2317.4449286 -2317.4449286 Force two-norm initial, final = 7.08605 5.75773e-09 Force max component initial, final = 6.38006 5.09336e-09 Final line search alpha, max atom move = 1 5.09336e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86876 | 0.86876 | 0.86876 | 0.0 | 74.24 Neigh | 0.15781 | 0.15781 | 0.15781 | 0.0 | 13.49 Comm | 0.045746 | 0.045746 | 0.045746 | 0.0 | 3.91 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.06 Other | | 0.09705 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 Neighbor list builds = 176 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675281 -2317.2042 -2317.2042 1143.1469 -728.35272 943.5314 3214.2621 -2317.2042 0 1675300 -2317.2074 -2317.2074 -110.22347 -75.237286 -279.08776 23.654639 -2317.2074 0 1675400 -2317.2079 -2317.2079 -37.093899 33.509928 -93.40238 -51.389246 -2317.2079 0 1675500 -2317.208 -2317.208 -2.5667993 -3.045318 -7.5413355 2.8862555 -2317.208 0 1675600 -2317.208 -2317.208 0.91998363 0.40245308 1.8026579 0.55483996 -2317.208 0 1675700 -2317.208 -2317.208 -0.26197049 -0.36592911 -0.11434989 -0.30563247 -2317.208 0 1675718 -2317.208 -2317.208 0.16516477 0.18969661 0.13686885 0.16892883 -2317.208 0 Loop time of 0.67818 on 1 procs for 437 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.20416373 -2317.20796858 -2317.20796858 Force two-norm initial, final = 3.84584 0.000316852 Force max component initial, final = 3.47241 0.000204951 Final line search alpha, max atom move = 1 0.000204951 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48006 | 0.48006 | 0.48006 | 0.0 | 70.79 Neigh | 0.11665 | 0.11665 | 0.11665 | 0.0 | 17.20 Comm | 0.027292 | 0.027292 | 0.027292 | 0.0 | 4.02 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.05 Other | | 0.0537 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 130 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675718 -2317.1742 -2317.1742 259.82252 -69.916117 277.33529 572.04838 -2317.1742 0 1675800 -2317.1743 -2317.1743 0.77106942 -2.5112379 0.099918593 4.7245276 -2317.1743 0 1675900 -2317.1743 -2317.1743 1.4180926 2.0755266 2.2656987 -0.08694764 -2317.1743 0 1675936 -2317.1743 -2317.1743 0.44967246 0.27948583 0.79796402 0.27156755 -2317.1743 0 Loop time of 0.341671 on 1 procs for 218 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 = -2317.17417583 -2317.17427837 -2317.17427837 Force two-norm initial, final = 0.709731 0.00111842 Force max component initial, final = 0.618038 0.000862126 Final line search alpha, max atom move = 1 0.000862126 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24354 | 0.24354 | 0.24354 | 0.0 | 71.28 Neigh | 0.057544 | 0.057544 | 0.057544 | 0.0 | 16.84 Comm | 0.013523 | 0.013523 | 0.013523 | 0.0 | 3.96 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.05 Other | | 0.02685 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59643 ave 59643 max 59643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59643 Ave neighs/atom = 514.164 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675936 -2317.343 -2317.343 -883.26433 346.64641 -688.22863 -2308.2108 -2317.343 0 1676000 -2317.3448 -2317.3448 9.7339673 30.158248 13.697161 -14.653507 -2317.3448 0 1676100 -2317.3449 -2317.3449 -5.7519335 -6.0914683 -2.3587676 -8.8055645 -2317.3449 0 1676200 -2317.3449 -2317.3449 1.5581489 -1.645826 1.2187783 5.1014945 -2317.3449 0 1676300 -2317.3449 -2317.3449 0.096965424 -0.1143164 0.3234176 0.081795073 -2317.3449 0 1676400 -2317.3449 -2317.3449 0.14310021 0.44949336 0.02262345 -0.042816194 -2317.3449 0 1676448 -2317.3449 -2317.3449 0.076576119 0.058378979 0.18311097 -0.011761589 -2317.3449 0 Loop time of 0.772089 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.34296575 -2317.34486225 -2317.34486225 Force two-norm initial, final = 2.72296 0.000212956 Force max component initial, final = 2.49382 0.000197825 Final line search alpha, max atom move = 1 0.000197825 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57088 | 0.57088 | 0.57088 | 0.0 | 73.94 Neigh | 0.10812 | 0.10812 | 0.10812 | 0.0 | 14.00 Comm | 0.029777 | 0.029777 | 0.029777 | 0.0 | 3.86 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.05 Other | | 0.0628 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676448 -2317.7077 -2317.7077 -1686.1765 1124.1944 -1415.5034 -4767.2204 -2317.7077 0 1676500 -2317.7162 -2317.7162 159.94957 240.99503 200.94238 37.91131 -2317.7162 0 1676600 -2317.7164 -2317.7164 7.8810576 -36.411111 38.57547 21.478814 -2317.7164 0 1676700 -2317.7164 -2317.7164 0.7684702 -4.1663719 -1.6583201 8.1301027 -2317.7164 0 1676800 -2317.7164 -2317.7164 0.65287552 1.1571603 1.3506066 -0.54914038 -2317.7164 0 1676854 -2317.7164 -2317.7164 -0.13466212 -0.16229615 -0.01792686 -0.22376334 -2317.7164 0 Loop time of 0.672298 on 1 procs for 406 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 = -2317.70769826 -2317.71639658 -2317.71639658 Force two-norm initial, final = 5.71503 0.000382161 Force max component initial, final = 5.15026 0.000241746 Final line search alpha, max atom move = 1 0.000241746 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45445 | 0.45445 | 0.45445 | 0.0 | 67.60 Neigh | 0.14066 | 0.14066 | 0.14066 | 0.0 | 20.92 Comm | 0.027189 | 0.027189 | 0.027189 | 0.0 | 4.04 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.05 Other | | 0.04955 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 156 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 : 1676854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676854 -2318.2577 -2318.2577 -2527.3708 1667.6616 -2175.7294 -7074.0445 -2318.2577 0 1676900 -2318.2765 -2318.2765 -250.88524 -298.92677 -153.31959 -300.40937 -2318.2765 0 1677000 -2318.2773 -2318.2773 -76.687144 -69.303987 -76.169007 -84.588438 -2318.2773 0 1677100 -2318.2773 -2318.2773 0.47172383 -1.8869416 -2.2888036 5.5909167 -2318.2773 0 1677200 -2318.2773 -2318.2773 1.2181665 2.4957287 -0.086413162 1.2451841 -2318.2773 0 1677300 -2318.2773 -2318.2773 0.34469406 0.27330792 0.42909976 0.3316745 -2318.2773 0 1677400 -2318.2773 -2318.2773 1.1616999 1.9538212 0.38942308 1.1418556 -2318.2773 0 1677500 -2318.2773 -2318.2773 0.09322896 0.04907395 0.096580908 0.13403202 -2318.2773 0 1677600 -2318.2773 -2318.2773 -0.017602772 -0.10379883 0.33141786 -0.28042734 -2318.2773 0 1677629 -2318.2773 -2318.2773 0.14148982 0.043451343 0.084286128 0.29673198 -2318.2773 0 Loop time of 1.17873 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.25769724 -2318.27732363 -2318.27732363 Force two-norm initial, final = 8.5057 0.000442789 Force max component initial, final = 7.64156 0.000320546 Final line search alpha, max atom move = 1 0.000320546 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86638 | 0.86638 | 0.86638 | 0.0 | 73.50 Neigh | 0.17222 | 0.17222 | 0.17222 | 0.0 | 14.61 Comm | 0.045181 | 0.045181 | 0.045181 | 0.0 | 3.83 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.06 Other | | 0.09412 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 190 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677629 -2318.9705 -2318.9705 -3317.0666 2105.7102 -2949.9017 -9107.0083 -2318.9705 0 1677700 -2319.0024 -2319.0024 -197.07592 -281.53242 -165.98132 -143.71402 -2319.0024 0 1677800 -2319.0034 -2319.0034 -10.948678 -111.9771 138.37789 -59.246821 -2319.0034 0 1677900 -2319.0034 -2319.0034 -7.1590771 -10.832957 -7.7477134 -2.8965604 -2319.0034 0 1678000 -2319.0034 -2319.0034 -2.0057027 0.081722469 -4.2866542 -1.8121764 -2319.0034 0 1678100 -2319.0034 -2319.0034 0.32237201 0.33007158 -0.0067392437 0.64378368 -2319.0034 0 1678200 -2319.0034 -2319.0034 0.027928765 0.052529449 0.029194397 0.0020624498 -2319.0034 0 1678220 -2319.0034 -2319.0034 0.21268953 0.55624361 -0.0056108329 0.08743582 -2319.0034 0 Loop time of 0.951919 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 = -2318.97051855 -2319.00337683 -2319.00337683 Force two-norm initial, final = 10.9816 0.000609168 Force max component initial, final = 9.83593 0.000600582 Final line search alpha, max atom move = 1 0.000600582 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66147 | 0.66147 | 0.66147 | 0.0 | 69.49 Neigh | 0.18026 | 0.18026 | 0.18026 | 0.0 | 18.94 Comm | 0.037746 | 0.037746 | 0.037746 | 0.0 | 3.97 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.05 Other | | 0.07182 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 200 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678220 -2319.8047 -2319.8047 -3676.3482 2762.1309 -3600.6772 -10190.498 -2319.8047 0 1678300 -2319.848 -2319.848 -73.856957 184.0449 4.8069188 -410.42269 -2319.848 0 1678400 -2319.8486 -2319.8486 27.791 -15.727249 -199.76881 298.86906 -2319.8486 0 1678500 -2319.8486 -2319.8486 -5.8979934 -13.669425 -6.158206 2.1336509 -2319.8486 0 1678600 -2319.8487 -2319.8487 -0.62575029 -3.2197907 1.677548 -0.33500813 -2319.8487 0 1678700 -2319.8487 -2319.8487 2.5338336 4.5588243 2.1009321 0.9417444 -2319.8487 0 1678800 -2319.8487 -2319.8487 0.22889846 0.54741719 0.41050569 -0.2712275 -2319.8487 0 1678900 -2319.8487 -2319.8487 -0.01428557 -0.23284022 -0.11948395 0.30946746 -2319.8487 0 1679000 -2319.8487 -2319.8487 1.4166603e-06 1.4074178e-05 -1.6798915e-05 6.974717e-06 -2319.8487 0 1679100 -2319.8487 -2319.8487 -3.7525442e-08 -7.3820003e-08 -9.9435149e-09 -2.8812808e-08 -2319.8487 0 1679102 -2319.8487 -2319.8487 -2.9032508e-07 -5.276349e-07 1.0653883e-07 -4.4987917e-07 -2319.8487 0 Loop time of 1.39346 on 1 procs for 882 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.80471426 -2319.84865363 -2319.84865363 Force two-norm initial, final = 12.5066 7.60059e-10 Force max component initial, final = 11.0036 5.69526e-10 Final line search alpha, max atom move = 1 5.69526e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98702 | 0.98702 | 0.98702 | 0.0 | 70.83 Neigh | 0.24357 | 0.24357 | 0.24357 | 0.0 | 17.48 Comm | 0.054662 | 0.054662 | 0.054662 | 0.0 | 3.92 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.05 Other | | 0.1073 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 270 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679102 -2320.6839 -2320.6839 -3882.4708 3346.7726 -4297.2515 -10696.933 -2320.6839 0 1679200 -2320.7312 -2320.7312 725.89622 481.58238 1041.2593 654.84696 -2320.7312 0 1679300 -2320.7316 -2320.7316 -27.390464 -42.716272 -62.254215 22.799096 -2320.7316 0 1679400 -2320.7316 -2320.7316 -10.785265 35.897045 -47.180965 -21.071874 -2320.7316 0 1679500 -2320.7316 -2320.7316 1.9914303 -0.12734622 1.8349975 4.2666395 -2320.7316 0 1679600 -2320.7316 -2320.7316 -2.8370074 -2.105775 -1.5894512 -4.8157959 -2320.7316 0 1679700 -2320.7316 -2320.7316 -0.021433393 0.41142548 -0.14635583 -0.32936984 -2320.7316 0 1679800 -2320.7316 -2320.7316 -0.026858431 -0.12343557 0.013631013 0.029229264 -2320.7316 0 1679900 -2320.7316 -2320.7316 -0.0010663998 0.01536913 -0.033159237 0.014590908 -2320.7316 0 1680000 -2320.7316 -2320.7316 0.0044206313 0.0064935257 -0.0046539353 0.011422303 -2320.7316 0 1680100 -2320.7316 -2320.7316 0.0015360702 0.00090172281 0.0021169652 0.0015895226 -2320.7316 0 1680200 -2320.7316 -2320.7316 1.8526896e-07 7.1770754e-06 -8.7755214e-06 2.1542528e-06 -2320.7316 0 1680220 -2320.7316 -2320.7316 2.0186235e-06 4.4184346e-06 -1.1918339e-06 2.8292697e-06 -2320.7316 0 Loop time of 1.66073 on 1 procs for 1118 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.68393082 -2320.73162924 -2320.73162924 Force two-norm initial, final = 13.4237 5.88565e-09 Force max component initial, final = 11.5476 4.76779e-09 Final line search alpha, max atom move = 1 4.76779e-09 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2513 | 1.2513 | 1.2513 | 0.0 | 75.35 Neigh | 0.20825 | 0.20825 | 0.20825 | 0.0 | 12.54 Comm | 0.063275 | 0.063275 | 0.063275 | 0.0 | 3.81 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.05 Other | | 0.1368 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 230 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680220 -2321.4796 -2321.4796 -3420.5281 4034.8592 -4794.141 -9502.3024 -2321.4796 0 1680300 -2321.5171 -2321.5171 -161.72025 20.476604 -387.52109 -118.11627 -2321.5171 0 1680400 -2321.5179 -2321.5179 11.577246 12.2684 4.3647492 18.098588 -2321.5179 0 1680500 -2321.5179 -2321.5179 -1.2782882 15.541813 7.4790745 -26.855752 -2321.5179 0 1680600 -2321.5179 -2321.5179 -0.26101378 -0.24812326 6.0950008 -6.6299189 -2321.5179 0 1680700 -2321.5179 -2321.5179 0.31942099 0.038337789 0.88834031 0.031584858 -2321.5179 0 1680800 -2321.5179 -2321.5179 0.0089261023 0.013151803 0.008362535 0.0052639689 -2321.5179 0 1680845 -2321.5179 -2321.5179 -0.0024894064 -0.005499468 -0.0078930369 0.0059242858 -2321.5179 0 Loop time of 1.02885 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.47962213 -2321.51788447 -2321.51788447 Force two-norm initial, final = 12.6784 1.41841e-05 Force max component initial, final = 10.2553 8.51793e-06 Final line search alpha, max atom move = 1 8.51793e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70104 | 0.70104 | 0.70104 | 0.0 | 68.14 Neigh | 0.20829 | 0.20829 | 0.20829 | 0.0 | 20.24 Comm | 0.041712 | 0.041712 | 0.041712 | 0.0 | 4.05 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.05 Other | | 0.07713 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 230 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680845 -2322.0024 -2322.0024 -2198.5343 4601.1566 -5041.6242 -6155.1353 -2322.0024 0 1680900 -2322.0186 -2322.0186 -157.13417 -275.72842 -112.72471 -82.949388 -2322.0186 0 1681000 -2322.0191 -2322.0191 25.267901 32.941219 0.70376603 42.158717 -2322.0191 0 1681100 -2322.0191 -2322.0191 10.429711 27.398228 6.7013487 -2.8104429 -2322.0191 0 1681200 -2322.0191 -2322.0191 -0.047592428 0.46978622 -0.14526929 -0.46729421 -2322.0191 0 1681300 -2322.0191 -2322.0191 -0.18197998 0.27464174 -0.25646955 -0.56411213 -2322.0191 0 1681400 -2322.0191 -2322.0191 -0.017310826 -0.060277562 -0.11405409 0.12239917 -2322.0191 0 1681491 -2322.0191 -2322.0191 0.20052899 0.059161822 0.19854317 0.34388198 -2322.0191 0 Loop time of 1.00463 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.00236907 -2322.01914834 -2322.01914834 Force two-norm initial, final = 10.1262 0.000448785 Force max component initial, final = 6.64144 0.000371068 Final line search alpha, max atom move = 1 0.000371068 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72409 | 0.72409 | 0.72409 | 0.0 | 72.07 Neigh | 0.16118 | 0.16118 | 0.16118 | 0.0 | 16.04 Comm | 0.039487 | 0.039487 | 0.039487 | 0.0 | 3.93 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.05 Other | | 0.07923 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 180 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681491 -2322.0303 -2322.0303 3.9143385 5112.7047 -4851.6941 -249.26756 -2322.0303 0 1681500 -2322.0316 -2322.0316 41.699441 15.687156 82.213204 27.197963 -2322.0316 0 1681600 -2322.0316 -2322.0316 -4.9573459 -1.4264653 -3.7728593 -9.6727132 -2322.0316 0 1681700 -2322.0316 -2322.0316 -0.20665004 -0.01559622 -0.12337699 -0.48097691 -2322.0316 0 1681800 -2322.0316 -2322.0316 -0.086072976 -0.28460711 0.0056784751 0.020709703 -2322.0316 0 1681900 -2322.0316 -2322.0316 0.024340796 0.061265305 0.018249974 -0.0064928905 -2322.0316 0 1682000 -2322.0316 -2322.0316 -0.0001544325 0.0012849661 -0.001016655 -0.00073160866 -2322.0316 0 1682100 -2322.0316 -2322.0316 -1.5870089e-05 4.3812643e-06 -3.2255951e-05 -1.9735581e-05 -2322.0316 0 1682200 -2322.0316 -2322.0316 7.0761701e-07 5.4219718e-07 9.4644055e-07 6.342133e-07 -2322.0316 0 1682205 -2322.0316 -2322.0316 -1.6060405e-06 -1.200515e-06 -2.6419181e-06 -9.7568849e-07 -2322.0316 0 Loop time of 0.971874 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.03032702 -2322.03156487 -2322.03156487 Force two-norm initial, final = 7.60937 3.31327e-09 Force max component initial, final = 5.5159 2.85089e-09 Final line search alpha, max atom move = 1 2.85089e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79941 | 0.79941 | 0.79941 | 0.0 | 82.25 Neigh | 0.050279 | 0.050279 | 0.050279 | 0.0 | 5.17 Comm | 0.034587 | 0.034587 | 0.034587 | 0.0 | 3.56 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.06 Other | | 0.0868 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1682205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682205 -2321.3993 -2321.3993 2896.1892 5140.948 -4240.1306 7787.7503 -2321.3993 0 1682300 -2321.4232 -2321.4232 -31.415103 -59.876979 155.1421 -189.51043 -2321.4232 0 1682400 -2321.4233 -2321.4233 -3.901387 12.366723 -19.596799 -4.4740858 -2321.4233 0 1682500 -2321.4233 -2321.4233 0.024533912 -3.1760558 4.3782957 -1.1286382 -2321.4233 0 1682600 -2321.4233 -2321.4233 3.3050251 1.9733035 8.0844467 -0.14267506 -2321.4233 0 1682700 -2321.4233 -2321.4233 -0.084860418 0.070716884 -0.11279785 -0.21250028 -2321.4233 0 1682759 -2321.4233 -2321.4233 0.0013775405 -0.052415562 0.077598565 -0.021050382 -2321.4233 0 Loop time of 0.925566 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 = -2321.39929185 -2321.42331382 -2321.42331382 Force two-norm initial, final = 11.3596 0.000110693 Force max component initial, final = 8.4019 8.3749e-05 Final line search alpha, max atom move = 1 8.3749e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62257 | 0.62257 | 0.62257 | 0.0 | 67.26 Neigh | 0.19722 | 0.19722 | 0.19722 | 0.0 | 21.31 Comm | 0.03739 | 0.03739 | 0.03739 | 0.0 | 4.04 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.05 Other | | 0.06782 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 220 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682759 -2320.1238 -2320.1238 5913.5681 4643.1169 -3261.4269 16359.014 -2320.1238 0 1682800 -2320.2142 -2320.2142 625.38826 2187.6131 833.37921 -1144.8275 -2320.2142 0 1682900 -2320.2201 -2320.2201 106.28319 79.589327 -10.636381 249.89661 -2320.2201 0 1683000 -2320.2203 -2320.2203 -25.600247 -15.487494 -5.7083784 -55.60487 -2320.2203 0 1683100 -2320.2204 -2320.2204 -2.3775687 -2.4909205 0.98821743 -5.6300029 -2320.2204 0 1683200 -2320.2204 -2320.2204 -3.446281 -7.1980121 7.3500881 -10.490919 -2320.2204 0 1683300 -2320.2204 -2320.2204 -0.43332565 0.10700518 -0.69096043 -0.71602168 -2320.2204 0 1683400 -2320.2204 -2320.2204 0.01323678 -0.47776929 0.3766745 0.14080512 -2320.2204 0 1683500 -2320.2204 -2320.2204 0.13433147 0.13739902 0.060427412 0.20516797 -2320.2204 0 1683600 -2320.2204 -2320.2204 0.15830779 0.0807788 0.14742366 0.24672092 -2320.2204 0 1683627 -2320.2204 -2320.2204 -0.07128509 -0.075596227 -0.034290934 -0.10396811 -2320.2204 0 Loop time of 1.37607 on 1 procs for 868 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.12383632 -2320.22035587 -2320.22035587 Force two-norm initial, final = 19.4583 0.000146867 Force max component initial, final = 17.6521 0.000112176 Final line search alpha, max atom move = 1 0.000112176 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97305 | 0.97305 | 0.97305 | 0.0 | 70.71 Neigh | 0.24231 | 0.24231 | 0.24231 | 0.0 | 17.61 Comm | 0.054152 | 0.054152 | 0.054152 | 0.0 | 3.94 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.05 Other | | 0.1057 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 270 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683627 -2318.4091 -2318.4091 8279.7187 3659.8317 -2189.4291 23368.753 -2318.4091 0 1683700 -2318.5897 -2318.5897 -1234.4283 -2629.7468 25.168926 -1098.7071 -2318.5897 0 1683800 -2318.5932 -2318.5932 -207.70568 -249.99742 -211.79403 -161.3256 -2318.5932 0 1683900 -2318.5933 -2318.5933 -15.306251 -24.20764 -6.0964611 -15.614652 -2318.5933 0 1684000 -2318.5933 -2318.5933 -1.5588667 -1.7205381 -1.2624512 -1.6936108 -2318.5933 0 1684100 -2318.5933 -2318.5933 0.36973477 1.1747525 -0.14714805 0.081599879 -2318.5933 0 1684200 -2318.5933 -2318.5933 0.11240012 -0.24384041 -0.45225669 1.0332975 -2318.5933 0 1684300 -2318.5933 -2318.5933 -0.0011071988 0.0069828404 0.0012976376 -0.011602074 -2318.5933 0 1684400 -2318.5933 -2318.5933 0.00026767273 -0.0055470018 0.001846883 0.004503137 -2318.5933 0 1684471 -2318.5933 -2318.5933 -3.562494e-05 -3.9856028e-05 -3.3366509e-05 -3.3652282e-05 -2318.5933 0 Loop time of 1.31193 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.40908124 -2318.59329543 -2318.59329543 Force two-norm initial, final = 26.7671 9.48838e-08 Force max component initial, final = 25.2245 4.30441e-08 Final line search alpha, max atom move = 1 4.30441e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94374 | 0.94374 | 0.94374 | 0.0 | 71.94 Neigh | 0.21402 | 0.21402 | 0.21402 | 0.0 | 16.31 Comm | 0.050957 | 0.050957 | 0.050957 | 0.0 | 3.88 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.05 Other | | 0.1023 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 238 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684471 -2316.5214 -2316.5214 9575.6472 2430.0904 -1294.0951 27590.946 -2316.5214 0 1684500 -2316.7458 -2316.7458 3848.1437 6991.3764 272.37416 4280.6805 -2316.7458 0 1684600 -2316.7648 -2316.7648 -511.186 -371.9695 -488.42665 -673.16187 -2316.7648 0 1684700 -2316.765 -2316.765 -8.702067 -7.2096926 -9.1523811 -9.7441273 -2316.765 0 1684800 -2316.765 -2316.765 2.7273036 4.0168563 -5.8415879 10.006642 -2316.765 0 1684900 -2316.765 -2316.765 10.237946 18.551736 10.414257 1.747846 -2316.765 0 1685000 -2316.765 -2316.765 -0.93181079 -0.59253332 -0.068611947 -2.1342871 -2316.765 0 1685100 -2316.765 -2316.765 -2.5079914 -1.8281655 -2.1789388 -3.5168699 -2316.765 0 1685200 -2316.765 -2316.765 -0.0410239 -0.26735511 0.40171325 -0.25742984 -2316.765 0 1685232 -2316.765 -2316.765 0.66320719 0.41699221 0.66858575 0.90404363 -2316.765 0 Loop time of 1.25847 on 1 procs for 761 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.52142583 -2316.76504228 -2316.76504228 Force two-norm initial, final = 31.2446 0.00131014 Force max component initial, final = 29.7963 0.00097621 Final line search alpha, max atom move = 1 0.00097621 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85402 | 0.85402 | 0.85402 | 0.0 | 67.86 Neigh | 0.26005 | 0.26005 | 0.26005 | 0.0 | 20.66 Comm | 0.050812 | 0.050812 | 0.050812 | 0.0 | 4.04 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.05 Other | | 0.09275 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 288 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685232 -2314.6608 -2314.6608 9740.5121 1063.1502 -657.29583 28815.682 -2314.6608 0 1685300 -2314.9135 -2314.9135 -496.26316 -2301.8082 577.84897 235.16974 -2314.9135 0 1685400 -2314.9192 -2314.9192 7.0906607 65.107684 1.1744654 -45.010167 -2314.9192 0 1685500 -2314.9193 -2314.9193 6.690984 0.074834118 -26.91884 46.916958 -2314.9193 0 1685600 -2314.9193 -2314.9193 19.617684 -15.032862 34.003928 39.881985 -2314.9193 0 1685700 -2314.9193 -2314.9193 0.69696195 -3.6395991 4.3725646 1.3579204 -2314.9193 0 1685800 -2314.9193 -2314.9193 -0.26347456 -0.12860012 -0.457156 -0.20466755 -2314.9193 0 1685802 -2314.9193 -2314.9193 0.034354896 -0.12535249 0.32974642 -0.10132925 -2314.9193 0 Loop time of 1.02435 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.66076495 -2314.91931891 -2314.91931891 Force two-norm initial, final = 32.4928 0.000506198 Force max component initial, final = 31.1366 0.000356506 Final line search alpha, max atom move = 1 0.000356506 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63967 | 0.63967 | 0.63967 | 0.0 | 62.45 Neigh | 0.27055 | 0.27055 | 0.27055 | 0.0 | 26.41 Comm | 0.043386 | 0.043386 | 0.043386 | 0.0 | 4.24 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.05 Other | | 0.07015 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 301 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685802 -2312.9389 -2312.9389 9300.764 90.25654 -227.4522 28039.488 -2312.9389 0 1685900 -2313.1776 -2313.1776 -497.84985 -474.82862 -1044.1241 25.403207 -2313.1776 0 1686000 -2313.1789 -2313.1789 89.419985 11.008474 179.5086 77.742878 -2313.1789 0 1686100 -2313.179 -2313.179 -0.26526569 4.253741 1.5917144 -6.6412525 -2313.179 0 1686200 -2313.179 -2313.179 -1.0788337 0.20341806 0.47116669 -3.9110859 -2313.179 0 1686300 -2313.179 -2313.179 -3.8746623 -7.2287235 -3.7004132 -0.69485027 -2313.179 0 1686400 -2313.179 -2313.179 -0.17751548 -0.26941152 -0.1999923 -0.063142616 -2313.179 0 1686500 -2313.179 -2313.179 -0.047133182 -0.16044883 0.0051800521 0.013869228 -2313.179 0 1686592 -2313.179 -2313.179 -8.4002781e-05 -0.00015067819 -0.00014858709 4.7256935e-05 -2313.179 0 Loop time of 1.27533 on 1 procs for 790 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.93894968 -2313.17899825 -2313.17899825 Force two-norm initial, final = 31.5647 8.02958e-07 Force max component initial, final = 30.3163 1.6303e-07 Final line search alpha, max atom move = 1 1.6303e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88346 | 0.88346 | 0.88346 | 0.0 | 69.27 Neigh | 0.24198 | 0.24198 | 0.24198 | 0.0 | 18.97 Comm | 0.051581 | 0.051581 | 0.051581 | 0.0 | 4.04 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.05 Other | | 0.09746 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 269 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686592 -2311.4037 -2311.4037 8448.1493 -492.07927 -62.722501 25899.25 -2311.4037 0 1686600 -2311.5431 -2311.5431 -6183.5329 -8229.8102 -11193.245 872.45657 -2311.5431 0 1686700 -2311.6064 -2311.6064 -85.909477 111.06153 -347.13452 -21.655445 -2311.6064 0 1686800 -2311.6068 -2311.6068 -9.451786 -7.0851134 -28.38818 7.1179358 -2311.6068 0 1686900 -2311.6069 -2311.6069 -49.107921 -6.215866 -85.576866 -55.531031 -2311.6069 0 1687000 -2311.6069 -2311.6069 13.590054 19.65257 21.660539 -0.54294752 -2311.6069 0 1687100 -2311.6069 -2311.6069 0.4942906 -0.6960682 1.3533567 0.82558328 -2311.6069 0 1687200 -2311.6069 -2311.6069 0.064105959 -0.69993459 0.12415087 0.7681016 -2311.6069 0 1687300 -2311.6069 -2311.6069 -0.0043150064 -0.23200135 0.13660619 0.082450133 -2311.6069 0 1687393 -2311.6069 -2311.6069 0.0041086927 0.0066542503 0.024810185 -0.019138357 -2311.6069 0 Loop time of 1.30888 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.40373545 -2311.60686421 -2311.60686421 Force two-norm initial, final = 29.1421 4.72184e-05 Force max component initial, final = 28.0191 2.68545e-05 Final line search alpha, max atom move = 1 2.68545e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89141 | 0.89141 | 0.89141 | 0.0 | 68.10 Neigh | 0.26417 | 0.26417 | 0.26417 | 0.0 | 20.18 Comm | 0.053597 | 0.053597 | 0.053597 | 0.0 | 4.09 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.05 Other | | 0.09889 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 Neighbor list builds = 295 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687393 -2310.0696 -2310.0696 7552.4438 -750.50464 106.47143 23301.365 -2310.0696 0 1687400 -2310.1778 -2310.1778 2035.5132 1453.3545 1128.1706 3525.0144 -2310.1778 0 1687500 -2310.2317 -2310.2317 -259.05668 -479.09828 -606.01439 307.94263 -2310.2317 0 1687600 -2310.2321 -2310.2321 4.5445409 0.056003984 6.1328509 7.444768 -2310.2321 0 1687700 -2310.2322 -2310.2322 6.8776346 9.8881387 11.186537 -0.44177181 -2310.2322 0 1687800 -2310.2322 -2310.2322 0.51981637 0.87361739 0.32070895 0.36512277 -2310.2322 0 1687900 -2310.2322 -2310.2322 -0.030037019 -0.30443785 0.82752929 -0.6132025 -2310.2322 0 1688000 -2310.2322 -2310.2322 -0.003833461 -0.0030845509 -0.0023890698 -0.0060267622 -2310.2322 0 1688100 -2310.2322 -2310.2322 0.001586136 0.0020479883 0.0018723386 0.00083808095 -2310.2322 0 1688185 -2310.2322 -2310.2322 1.9927813e-07 -2.3012562e-07 -3.881828e-07 1.2161428e-06 -2310.2322 0 Loop time of 1.22341 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 = -2310.06960983 -2310.23217013 -2310.23217013 Force two-norm initial, final = 26.1963 2.20164e-09 Force max component initial, final = 25.2229 1.31642e-09 Final line search alpha, max atom move = 1 1.31642e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88051 | 0.88051 | 0.88051 | 0.0 | 71.97 Neigh | 0.19637 | 0.19637 | 0.19637 | 0.0 | 16.05 Comm | 0.048322 | 0.048322 | 0.048322 | 0.0 | 3.95 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.06 Other | | 0.09738 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 219 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688185 -2308.9393 -2308.9393 6334.2643 -1063.131 143.7462 19922.178 -2308.9393 0 1688200 -2309.041 -2309.041 -1768.461 5911.2199 -6275.3242 -4941.2788 -2309.041 0 1688300 -2309.0599 -2309.0599 408.85763 -207.2028 259.92855 1173.8471 -2309.0599 0 1688400 -2309.0603 -2309.0603 19.409775 24.027636 -4.6113749 38.813065 -2309.0603 0 1688500 -2309.0604 -2309.0604 2.8175844 -0.85899163 4.3633678 4.948377 -2309.0604 0 1688600 -2309.0604 -2309.0604 -2.8576887 -3.3981968 6.9720641 -12.146933 -2309.0604 0 1688700 -2309.0604 -2309.0604 -0.15437549 -0.10477592 -0.64897376 0.29062321 -2309.0604 0 1688766 -2309.0604 -2309.0604 0.47901377 0.44022138 0.53901139 0.45780854 -2309.0604 0 Loop time of 0.976455 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.93934411 -2309.06035667 -2309.06035667 Force two-norm initial, final = 22.4213 0.00138465 Force max component initial, final = 21.5765 0.000584012 Final line search alpha, max atom move = 1 0.000584012 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6469 | 0.6469 | 0.6469 | 0.0 | 66.25 Neigh | 0.21786 | 0.21786 | 0.21786 | 0.0 | 22.31 Comm | 0.040223 | 0.040223 | 0.040223 | 0.0 | 4.12 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.05 Other | | 0.07085 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 243 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688766 -2308.0001 -2308.0001 5188.3413 -1179.3216 83.833808 16660.512 -2308.0001 0 1688800 -2308.0804 -2308.0804 558.46954 2207.3091 -1154.4274 622.52692 -2308.0804 0 1688900 -2308.0856 -2308.0856 -63.532691 10.156346 -107.79072 -92.9637 -2308.0856 0 1689000 -2308.0858 -2308.0858 12.880209 26.64524 -18.332259 30.327646 -2308.0858 0 1689100 -2308.0858 -2308.0858 -1.5543182 -0.47856438 -4.3270718 0.14268147 -2308.0858 0 1689200 -2308.0858 -2308.0858 -0.40008752 0.018479348 -0.94161818 -0.27712373 -2308.0858 0 1689300 -2308.0858 -2308.0858 -0.34901941 -0.62111506 0.050021434 -0.47596459 -2308.0858 0 1689400 -2308.0858 -2308.0858 -0.21072684 0.059194254 -0.43781317 -0.2535616 -2308.0858 0 1689500 -2308.0858 -2308.0858 0.23029895 0.63593694 0.44419763 -0.38923772 -2308.0858 0 1689549 -2308.0858 -2308.0858 0.0027943211 -0.0476992 0.030999214 0.025082949 -2308.0858 0 Loop time of 1.19312 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.00014657 -2308.08578758 -2308.08578758 Force two-norm initial, final = 18.7652 7.89691e-05 Force max component initial, final = 18.0524 5.17067e-05 Final line search alpha, max atom move = 1 5.17067e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87165 | 0.87165 | 0.87165 | 0.0 | 73.06 Neigh | 0.17961 | 0.17961 | 0.17961 | 0.0 | 15.05 Comm | 0.046103 | 0.046103 | 0.046103 | 0.0 | 3.86 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.05 Other | | 0.09499 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 200 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689549 -2307.2435 -2307.2435 4239.4471 -986.97426 170.28451 13535.031 -2307.2435 0 1689600 -2307.2981 -2307.2981 -391.91491 -130.7172 -1310.3191 265.29158 -2307.2981 0 1689700 -2307.3003 -2307.3003 -86.500792 10.866589 -192.70272 -77.666241 -2307.3003 0 1689800 -2307.3005 -2307.3005 -36.726986 85.818168 -121.12926 -74.869862 -2307.3005 0 1689900 -2307.3005 -2307.3005 1.1759572 1.2859682 1.2999127 0.94199075 -2307.3005 0 1690000 -2307.3005 -2307.3005 -3.0608273 2.9655157 -0.55982795 -11.58817 -2307.3005 0 1690100 -2307.3005 -2307.3005 -0.27638725 -0.71565624 -0.95492386 0.84141834 -2307.3005 0 1690200 -2307.3005 -2307.3005 -0.045912254 -0.12029132 0.2419994 -0.25944484 -2307.3005 0 1690243 -2307.3005 -2307.3005 0.0044479617 0.011732153 -0.016481993 0.018093725 -2307.3005 0 Loop time of 1.09593 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.24350844 -2307.30054197 -2307.30054197 Force two-norm initial, final = 15.2414 3.31519e-05 Force max component initial, final = 14.6716 1.96131e-05 Final line search alpha, max atom move = 1 1.96131e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77425 | 0.77425 | 0.77425 | 0.0 | 70.65 Neigh | 0.19326 | 0.19326 | 0.19326 | 0.0 | 17.63 Comm | 0.043338 | 0.043338 | 0.043338 | 0.0 | 3.95 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.06 Other | | 0.08433 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 216 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690243 -2306.6606 -2306.6606 3150.8628 -990.58325 103.13883 10340.033 -2306.6606 0 1690300 -2306.6933 -2306.6933 -150.67576 598.81203 -906.56862 -144.27068 -2306.6933 0 1690400 -2306.6947 -2306.6947 -26.159478 0.031908575 -71.665641 -6.8447023 -2306.6947 0 1690500 -2306.6947 -2306.6947 0.51128855 -7.7521144 7.4353739 1.8506061 -2306.6947 0 1690600 -2306.6947 -2306.6947 -2.0043531 -0.0037121402 -2.1140077 -3.8953395 -2306.6947 0 1690700 -2306.6947 -2306.6947 1.0515538 -0.50018141 2.7134622 0.94138061 -2306.6947 0 1690800 -2306.6947 -2306.6947 0.29469403 0.41334695 0.21004248 0.26069265 -2306.6947 0 1690900 -2306.6947 -2306.6947 -0.012589112 -0.16828285 0.14785165 -0.017336134 -2306.6947 0 1690937 -2306.6947 -2306.6947 -0.016787456 0.084887537 -0.16905902 0.033809113 -2306.6947 0 Loop time of 1.10379 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.66058066 -2306.69473773 -2306.69473773 Force two-norm initial, final = 11.6682 0.000221035 Force max component initial, final = 11.212 0.000183357 Final line search alpha, max atom move = 1 0.000183357 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77382 | 0.77382 | 0.77382 | 0.0 | 70.11 Neigh | 0.20076 | 0.20076 | 0.20076 | 0.0 | 18.19 Comm | 0.043903 | 0.043903 | 0.043903 | 0.0 | 3.98 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.05 Other | | 0.08459 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 224 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690937 -2306.243 -2306.243 2286.1344 -658.92714 74.440024 7442.8902 -2306.243 0 1691000 -2306.2604 -2306.2604 -7.6803998 2.407237 104.33067 -129.77911 -2306.2604 0 1691100 -2306.2609 -2306.2609 -15.073223 -51.173668 -51.890096 57.844095 -2306.2609 0 1691200 -2306.2609 -2306.2609 1.5253446 0.56344225 2.0873042 1.9252873 -2306.2609 0 1691300 -2306.2609 -2306.2609 0.17597892 0.96174723 0.86656455 -1.300375 -2306.2609 0 1691400 -2306.2609 -2306.2609 -0.57908912 -0.53636246 -0.69263052 -0.50827438 -2306.2609 0 1691500 -2306.2609 -2306.2609 -0.23573743 0.026648914 -0.18820256 -0.54565866 -2306.2609 0 1691600 -2306.2609 -2306.2609 0.095567749 -0.32128545 0.26346615 0.34452255 -2306.2609 0 1691645 -2306.2609 -2306.2609 0.0020828569 0.043123207 -0.024994729 -0.011879907 -2306.2609 0 Loop time of 1.07676 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.24303964 -2306.26092631 -2306.26092631 Force two-norm initial, final = 8.38915 6.30366e-05 Force max component initial, final = 8.07259 4.67812e-05 Final line search alpha, max atom move = 1 4.67812e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78871 | 0.78871 | 0.78871 | 0.0 | 73.25 Neigh | 0.15993 | 0.15993 | 0.15993 | 0.0 | 14.85 Comm | 0.041327 | 0.041327 | 0.041327 | 0.0 | 3.84 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.05 Other | | 0.08606 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 178 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691645 -2305.9853 -2305.9853 1396.5425 -419.26049 17.916942 4590.971 -2305.9853 0 1691700 -2305.9919 -2305.9919 -29.903132 -39.19818 -28.93593 -21.575287 -2305.9919 0 1691800 -2305.9921 -2305.9921 -5.5670288 -7.0456381 -12.115275 2.4598263 -2305.9921 0 1691900 -2305.9921 -2305.9921 -23.188609 -11.200077 -44.408384 -13.957366 -2305.9921 0 1691987 -2305.9921 -2305.9921 -0.27544343 -0.003695804 -0.56991731 -0.25271717 -2305.9921 0 Loop time of 0.5977 on 1 procs for 342 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.98526379 -2305.99213308 -2305.99213308 Force two-norm initial, final = 5.17422 0.00102493 Force max component initial, final = 4.98033 0.000618318 Final line search alpha, max atom move = 1 0.000618318 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38082 | 0.38082 | 0.38082 | 0.0 | 63.71 Neigh | 0.14886 | 0.14886 | 0.14886 | 0.0 | 24.91 Comm | 0.025441 | 0.025441 | 0.025441 | 0.0 | 4.26 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.04 Other | | 0.04226 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 166 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691987 -2305.8837 -2305.8837 542.38938 -133.47141 -8.0802078 1768.7198 -2305.8837 0 1692000 -2305.8845 -2305.8845 79.646859 41.301373 96.080149 101.55905 -2305.8845 0 1692100 -2305.8847 -2305.8847 -4.8760198 -3.456071 -3.0600724 -8.111916 -2305.8847 0 1692200 -2305.8847 -2305.8847 -2.0954117 1.1804653 -3.9391823 -3.5275181 -2305.8847 0 1692300 -2305.8847 -2305.8847 0.084857334 0.083091667 -0.089382005 0.26086234 -2305.8847 0 1692400 -2305.8847 -2305.8847 -0.004696374 0.029976343 0.020300213 -0.064365678 -2305.8847 0 1692500 -2305.8847 -2305.8847 0.028002451 0.010304698 0.070332562 0.0033700941 -2305.8847 0 1692600 -2305.8847 -2305.8847 -0.0042548862 -0.0052806034 -0.0022695913 -0.0052144639 -2305.8847 0 1692700 -2305.8847 -2305.8847 7.2015628e-07 1.200416e-05 -2.1878977e-05 1.2035285e-05 -2305.8847 0 1692729 -2305.8847 -2305.8847 1.6717218e-06 -1.0407739e-05 2.1517871e-05 -6.0949667e-06 -2305.8847 0 Loop time of 1.06371 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.88365654 -2305.88473878 -2305.88473878 Force two-norm initial, final = 1.99475 3.2997e-08 Force max component initial, final = 1.91895 2.33466e-08 Final line search alpha, max atom move = 1 2.33466e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81023 | 0.81023 | 0.81023 | 0.0 | 76.17 Neigh | 0.12138 | 0.12138 | 0.12138 | 0.0 | 11.41 Comm | 0.04084 | 0.04084 | 0.04084 | 0.0 | 3.84 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.06 Other | | 0.09045 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692729 -2305.937 -2305.937 -197.32831 174.47372 -2.0013165 -764.45733 -2305.937 0 1692800 -2305.9372 -2305.9372 -13.520781 -17.601356 -4.1147566 -18.846231 -2305.9372 0 1692900 -2305.9372 -2305.9372 -0.35908618 0.12546348 -0.65803721 -0.54468482 -2305.9372 0 1693000 -2305.9372 -2305.9372 -1.0072975 -3.987835 1.3400895 -0.37414696 -2305.9372 0 1693052 -2305.9372 -2305.9372 0.1784451 0.0093307169 0.3872385 0.13876609 -2305.9372 0 Loop time of 0.490465 on 1 procs for 323 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.93699289 -2305.9372222 -2305.9372222 Force two-norm initial, final = 0.885254 0.000513248 Force max component initial, final = 0.829428 0.000420143 Final line search alpha, max atom move = 1 0.000420143 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35393 | 0.35393 | 0.35393 | 0.0 | 72.16 Neigh | 0.076981 | 0.076981 | 0.076981 | 0.0 | 15.70 Comm | 0.019556 | 0.019556 | 0.019556 | 0.0 | 3.99 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.05 Other | | 0.03968 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 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 : 1693052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693052 -2306.1452 -2306.1452 -1072.1037 265.64228 -1.2309408 -3480.7225 -2306.1452 0 1693100 -2306.1492 -2306.1492 -35.825351 -174.19905 -441.60658 508.32958 -2306.1492 0 1693200 -2306.1494 -2306.1494 -3.1965137 -0.19615631 -3.7102587 -5.6831261 -2306.1494 0 1693300 -2306.1494 -2306.1494 -5.3269479 -0.74810579 -7.2509347 -7.9818033 -2306.1494 0 1693400 -2306.1494 -2306.1494 0.36003365 0.29099047 -0.57592318 1.3650336 -2306.1494 0 1693500 -2306.1494 -2306.1494 -0.055198486 0.018588408 -0.33698318 0.15279932 -2306.1494 0 1693600 -2306.1494 -2306.1494 0.075373545 0.10297942 0.027646803 0.095494418 -2306.1494 0 1693606 -2306.1494 -2306.1494 0.039774465 0.052824528 0.059645743 0.0068531244 -2306.1494 0 Loop time of 0.848569 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.14523912 -2306.14940251 -2306.14940251 Force two-norm initial, final = 3.91794 0.000109603 Force max component initial, final = 3.77648 6.47082e-05 Final line search alpha, max atom move = 1 6.47082e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60613 | 0.60613 | 0.60613 | 0.0 | 71.43 Neigh | 0.14102 | 0.14102 | 0.14102 | 0.0 | 16.62 Comm | 0.033586 | 0.033586 | 0.033586 | 0.0 | 3.96 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.05 Other | | 0.06728 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693606 -2306.5112 -2306.5112 -1866.4885 521.04369 -77.585445 -6042.9236 -2306.5112 0 1693700 -2306.5237 -2306.5237 17.138384 242.62608 -128.27313 -62.937797 -2306.5237 0 1693800 -2306.524 -2306.524 -16.455314 4.8805938 -72.041859 17.795323 -2306.524 0 1693900 -2306.524 -2306.524 -8.6527923 -17.057597 3.748751 -12.649531 -2306.524 0 1694000 -2306.524 -2306.524 0.33553246 -2.8262699 3.2259508 0.60691649 -2306.524 0 1694008 -2306.524 -2306.524 -0.83051628 -0.890569 0.36811374 -1.9690936 -2306.524 0 Loop time of 0.727701 on 1 procs for 402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.51124192 -2306.52404191 -2306.52404191 Force two-norm initial, final = 6.80815 0.00253732 Force max component initial, final = 6.55577 0.0021362 Final line search alpha, max atom move = 1 0.0021362 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44193 | 0.44193 | 0.44193 | 0.0 | 60.73 Neigh | 0.20438 | 0.20438 | 0.20438 | 0.0 | 28.09 Comm | 0.031547 | 0.031547 | 0.031547 | 0.0 | 4.34 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.05 Other | | 0.04941 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59478 ave 59478 max 59478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59478 Ave neighs/atom = 512.741 Neighbor list builds = 230 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694008 -2307.0409 -2307.0409 -2658.7321 708.78035 -118.57461 -8566.402 -2307.0409 0 1694100 -2307.0668 -2307.0668 -71.872204 -224.387 -245.55842 254.3288 -2307.0668 0 1694200 -2307.0672 -2307.0672 -135.42757 -236.062 -149.85242 -20.368276 -2307.0672 0 1694300 -2307.0672 -2307.0672 7.4232576 8.7295476 4.8901651 8.65006 -2307.0672 0 1694400 -2307.0672 -2307.0672 1.0935913 0.16511271 1.4289638 1.6866973 -2307.0672 0 1694500 -2307.0672 -2307.0672 -0.21843711 -0.49011193 -0.2149341 0.049734695 -2307.0672 0 1694600 -2307.0672 -2307.0672 -0.075152273 -0.030379615 -0.11061019 -0.084467011 -2307.0672 0 1694700 -2307.0672 -2307.0672 -0.0077567687 -0.0067468178 -0.006713095 -0.0098103932 -2307.0672 0 1694800 -2307.0672 -2307.0672 1.6477221e-05 3.1746933e-05 1.388657e-05 3.7981602e-06 -2307.0672 0 1694858 -2307.0672 -2307.0672 -6.5176536e-07 -7.5205745e-07 -4.7831558e-07 -7.2492303e-07 -2307.0672 0 Loop time of 1.27664 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 = -2307.04093637 -2307.06719136 -2307.06719136 Force two-norm initial, final = 9.64962 1.57516e-09 Force max component initial, final = 9.29189 8.15542e-10 Final line search alpha, max atom move = 1 8.15542e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92895 | 0.92895 | 0.92895 | 0.0 | 72.76 Neigh | 0.19378 | 0.19378 | 0.19378 | 0.0 | 15.18 Comm | 0.049941 | 0.049941 | 0.049941 | 0.0 | 3.91 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.06 Other | | 0.1031 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 218 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694858 -2307.7427 -2307.7427 -3400.502 875.54652 -101.87717 -10975.175 -2307.7427 0 1694900 -2307.7846 -2307.7846 118.6523 495.61636 305.63092 -445.29038 -2307.7846 0 1695000 -2307.7871 -2307.7871 79.748934 123.6071 -57.967227 173.60693 -2307.7871 0 1695100 -2307.7871 -2307.7871 -4.8666058 -4.5751216 -8.4041543 -1.6205415 -2307.7871 0 1695200 -2307.7871 -2307.7871 1.2876214 0.95377819 3.3598035 -0.45071739 -2307.7871 0 1695300 -2307.7871 -2307.7871 -1.0404463 -1.221104 -0.94948734 -0.95074773 -2307.7871 0 1695400 -2307.7871 -2307.7871 0.30693373 0.6722877 -0.14804471 0.39655819 -2307.7871 0 1695500 -2307.7871 -2307.7871 0.011815897 0.1635571 -0.17161358 0.043504167 -2307.7871 0 1695600 -2307.7871 -2307.7871 0.0056266081 -0.085468367 0.064601354 0.037746837 -2307.7871 0 1695700 -2307.7871 -2307.7871 7.4547274e-05 3.3964966e-05 0.0015598208 -0.001370144 -2307.7871 0 1695721 -2307.7871 -2307.7871 -1.4690704e-06 2.9273218e-05 1.1633948e-05 -4.5314377e-05 -2307.7871 0 Loop time of 1.26449 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 = -2307.74274696 -2307.78714158 -2307.78714158 Force two-norm initial, final = 12.3665 7.78406e-08 Force max component initial, final = 11.9019 4.91403e-08 Final line search alpha, max atom move = 1 4.91403e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9435 | 0.9435 | 0.9435 | 0.0 | 74.61 Neigh | 0.16703 | 0.16703 | 0.16703 | 0.0 | 13.21 Comm | 0.048701 | 0.048701 | 0.048701 | 0.0 | 3.85 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.06 Other | | 0.1044 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59414 ave 59414 max 59414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59414 Ave neighs/atom = 512.19 Neighbor list builds = 188 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695721 -2308.6247 -2308.6247 -4265.7429 864.48154 -164.74237 -13496.968 -2308.6247 0 1695800 -2308.6913 -2308.6913 -676.19025 -815.9259 -464.51768 -748.12718 -2308.6913 0 1695900 -2308.6927 -2308.6927 -58.238913 -120.07117 35.626601 -90.272175 -2308.6927 0 1696000 -2308.6927 -2308.6927 -3.9042072 -12.483588 -16.584754 17.35572 -2308.6927 0 1696100 -2308.6927 -2308.6927 -7.4448996 -12.992822 2.0468891 -11.388766 -2308.6927 0 1696200 -2308.6927 -2308.6927 -0.087554775 0.045844117 -0.69414821 0.38563977 -2308.6927 0 1696278 -2308.6927 -2308.6927 -0.06341939 -0.019375247 -0.13103025 -0.039852672 -2308.6927 0 Loop time of 0.919562 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.62466948 -2308.69269684 -2308.69269684 Force two-norm initial, final = 15.1891 0.000160883 Force max component initial, final = 14.6322 0.000142003 Final line search alpha, max atom move = 1 0.000142003 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61095 | 0.61095 | 0.61095 | 0.0 | 66.44 Neigh | 0.20188 | 0.20188 | 0.20188 | 0.0 | 21.95 Comm | 0.038056 | 0.038056 | 0.038056 | 0.0 | 4.14 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.05 Other | | 0.06808 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 226 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696278 -2309.6962 -2309.6962 -5079.1303 865.65554 -209.74577 -15893.301 -2309.6962 0 1696300 -2309.7793 -2309.7793 1041.629 -252.36624 4916.65 -1539.3968 -2309.7793 0 1696400 -2309.7923 -2309.7923 62.149815 -42.638734 -2.917586 232.00576 -2309.7923 0 1696500 -2309.7926 -2309.7926 13.738641 9.0553008 -16.127176 48.287798 -2309.7926 0 1696600 -2309.7926 -2309.7926 -13.427976 -4.641253 -15.724675 -19.918 -2309.7926 0 1696700 -2309.7926 -2309.7926 -0.57177111 -2.0594419 1.527201 -1.1830724 -2309.7926 0 1696800 -2309.7926 -2309.7926 -0.14142723 3.1751435 -4.056415 0.45698978 -2309.7926 0 1696900 -2309.7926 -2309.7926 -0.17022263 -1.747859 1.0946415 0.14254959 -2309.7926 0 1697000 -2309.7926 -2309.7926 -0.064263598 -0.054074532 0.23683043 -0.3755467 -2309.7926 0 1697100 -2309.7926 -2309.7926 0.21097266 0.28234471 0.23254116 0.11803212 -2309.7926 0 1697200 -2309.7926 -2309.7926 -0.017569322 -0.070283725 -0.040490242 0.058066002 -2309.7926 0 1697300 -2309.7926 -2309.7926 -0.070711717 -0.034277784 0.048881388 -0.22673875 -2309.7926 0 1697400 -2309.7926 -2309.7926 0.011443297 -0.05014949 0.0081394879 0.076339892 -2309.7926 0 1697500 -2309.7926 -2309.7926 -0.00042460555 0.0015561746 -0.00044375436 -0.0023862369 -2309.7926 0 1697600 -2309.7926 -2309.7926 2.8493081e-05 -7.5290583e-05 0.00010148243 5.9287392e-05 -2309.7926 0 1697700 -2309.7926 -2309.7926 5.1963966e-06 2.3454651e-07 5.3762859e-06 9.9783573e-06 -2309.7926 0 1697720 -2309.7926 -2309.7926 -9.3727934e-07 -6.8421881e-07 -1.212358e-06 -9.1526125e-07 -2309.7926 0 Loop time of 2.0818 on 1 procs for 1442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.69620703 -2309.79257127 -2309.79257127 Force two-norm initial, final = 17.8799 2.14825e-09 Force max component initial, final = 17.2236 1.31332e-09 Final line search alpha, max atom move = 1 1.31332e-09 Iterations, force evaluations = 1442 2884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5742 | 1.5742 | 1.5742 | 0.0 | 75.62 Neigh | 0.2493 | 0.2493 | 0.2493 | 0.0 | 11.98 Comm | 0.080554 | 0.080554 | 0.080554 | 0.0 | 3.87 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.06 Other | | 0.1762 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 280 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697720 -2310.9644 -2310.9644 -5827.0207 750.38629 -107.05306 -18124.395 -2310.9644 0 1697800 -2311.0906 -2311.0906 95.009375 -213.39524 236.59482 261.82855 -2311.0906 0 1697900 -2311.0929 -2311.0929 -18.360305 -76.650993 5.8419108 15.728167 -2311.0929 0 1698000 -2311.0929 -2311.0929 27.281231 11.053404 23.61685 47.173439 -2311.0929 0 1698100 -2311.0929 -2311.0929 -26.385238 -31.268353 -11.739424 -36.147939 -2311.0929 0 1698200 -2311.0929 -2311.0929 0.46525827 5.0548894 12.656726 -16.315841 -2311.0929 0 1698300 -2311.0929 -2311.0929 -0.026907202 1.767249 1.0246386 -2.8726092 -2311.0929 0 1698400 -2311.0929 -2311.0929 0.15756194 -0.56235427 0.3669473 0.66809278 -2311.0929 0 1698500 -2311.0929 -2311.0929 -0.00041267415 -0.001755952 -0.003604148 0.0041220776 -2311.0929 0 1698559 -2311.0929 -2311.0929 8.2695135e-05 0.00041569281 0.00031131724 -0.00047892465 -2311.0929 0 Loop time of 1.37476 on 1 procs for 839 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.96443742 -2311.09291071 -2311.09291071 Force two-norm initial, final = 20.385 7.7297e-07 Force max component initial, final = 19.6328 5.18788e-07 Final line search alpha, max atom move = 1 5.18788e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91935 | 0.91935 | 0.91935 | 0.0 | 66.87 Neigh | 0.29417 | 0.29417 | 0.29417 | 0.0 | 21.40 Comm | 0.056869 | 0.056869 | 0.056869 | 0.0 | 4.14 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.05 Other | | 0.1035 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 330 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698559 -2312.4307 -2312.4307 -6618.7321 472.36308 -2.7079232 -20325.851 -2312.4307 0 1698600 -2312.5855 -2312.5855 -1.1692126 -351.68341 -97.531825 445.70759 -2312.5855 0 1698700 -2312.5938 -2312.5938 4.4007319 22.268544 21.848195 -30.914543 -2312.5938 0 1698800 -2312.5941 -2312.5941 -45.636002 -250.3211 -20.988319 134.40141 -2312.5941 0 1698900 -2312.5941 -2312.5941 -1.2560449 -0.54360803 -1.2501246 -1.9744021 -2312.5941 0 1699000 -2312.5941 -2312.5941 -0.44012095 6.8755686 -3.0453824 -5.1505491 -2312.5941 0 1699100 -2312.5941 -2312.5941 -3.1893045 -3.4630664 -5.5678604 -0.53698669 -2312.5941 0 1699200 -2312.5941 -2312.5941 -1.0953178 -1.7236052 -1.2125279 -0.34982036 -2312.5941 0 1699300 -2312.5941 -2312.5941 -0.27423433 -0.58253152 -0.069349474 -0.170822 -2312.5941 0 1699400 -2312.5941 -2312.5941 -0.10828683 -0.038806092 -0.2565361 -0.029518308 -2312.5941 0 1699462 -2312.5941 -2312.5941 -0.18845058 -0.30082077 -0.1960013 -0.068529668 -2312.5941 0 Loop time of 1.38694 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.43069777 -2312.59411295 -2312.59411295 Force two-norm initial, final = 22.8441 0.000430041 Force max component initial, final = 22.0064 0.000325483 Final line search alpha, max atom move = 1 0.000325483 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98117 | 0.98117 | 0.98117 | 0.0 | 70.74 Neigh | 0.2368 | 0.2368 | 0.2368 | 0.0 | 17.07 Comm | 0.056626 | 0.056626 | 0.056626 | 0.0 | 4.08 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.05 Other | | 0.1114 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 268 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699462 -2314.0815 -2314.0815 -7203.9472 55.050411 109.94405 -21776.836 -2314.0815 0 1699500 -2314.2622 -2314.2622 738.3608 2905.4248 146.33242 -836.67478 -2314.2622 0 1699600 -2314.2755 -2314.2755 32.930679 -36.906592 101.47847 34.220154 -2314.2755 0 1699700 -2314.276 -2314.276 -283.51952 -266.58094 -105.383 -478.59463 -2314.276 0 1699800 -2314.2762 -2314.2762 1.8731234 -3.9116878 2.5803836 6.9506744 -2314.2762 0 1699900 -2314.2762 -2314.2762 -0.042658715 0.012767417 -0.15113087 0.010387304 -2314.2762 0 1700000 -2314.2762 -2314.2762 -0.14439091 -0.12401998 -0.11094413 -0.19820861 -2314.2762 0 1700087 -2314.2762 -2314.2762 -0.032164766 0.020964312 -0.29405684 0.17659823 -2314.2762 0 Loop time of 1.05572 on 1 procs for 625 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.08151047 -2314.27617115 -2314.27617115 Force two-norm initial, final = 24.4958 0.000422475 Force max component initial, final = 23.5642 0.000318023 Final line search alpha, max atom move = 1 0.000318023 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67903 | 0.67903 | 0.67903 | 0.0 | 64.32 Neigh | 0.25464 | 0.25464 | 0.25464 | 0.0 | 24.12 Comm | 0.045016 | 0.045016 | 0.045016 | 0.0 | 4.26 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.05 Other | | 0.07635 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 288 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700087 -2315.8736 -2315.8736 -7667.4326 -583.16224 391.43266 -22810.568 -2315.8736 0 1700100 -2316.0473 -2316.0473 -6899.7411 -9177.2972 -4572.3784 -6949.5476 -2316.0473 0 1700200 -2316.0868 -2316.0868 25.306269 71.217251 -217.83817 222.53973 -2316.0868 0 1700300 -2316.0903 -2316.0903 -29.032389 -39.962163 -44.161948 -2.9730551 -2316.0903 0 1700400 -2316.0903 -2316.0903 21.57404 51.399782 -15.921246 29.243583 -2316.0903 0 1700500 -2316.0903 -2316.0903 -10.851422 27.984681 -10.593993 -49.944952 -2316.0903 0 1700600 -2316.0903 -2316.0903 0.59306992 0.72638966 1.5390882 -0.48626806 -2316.0903 0 1700700 -2316.0903 -2316.0903 0.20345471 0.34132194 -0.13258054 0.40162273 -2316.0903 0 1700736 -2316.0903 -2316.0903 -0.40158982 -0.74393521 0.020083522 -0.48091776 -2316.0903 0 Loop time of 1.06847 on 1 procs for 649 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.87363156 -2316.09033612 -2316.09033612 Force two-norm initial, final = 25.6748 0.00118876 Force max component initial, final = 24.668 0.000803927 Final line search alpha, max atom move = 1 0.000803927 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70646 | 0.70646 | 0.70646 | 0.0 | 66.12 Neigh | 0.23731 | 0.23731 | 0.23731 | 0.0 | 22.21 Comm | 0.04465 | 0.04465 | 0.04465 | 0.0 | 4.18 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.05 Other | | 0.07935 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 267 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700736 -2317.7209 -2317.7209 -7673.2424 -1486.3904 851.36849 -22384.705 -2317.7209 0 1700800 -2317.9286 -2317.9286 1297.0928 -39.255538 2609.4611 1321.0727 -2317.9286 0 1700900 -2317.9361 -2317.9361 52.104805 22.194296 7.8792417 126.24088 -2317.9361 0 1701000 -2317.9361 -2317.9361 -50.110684 -44.63305 -109.66853 3.9695287 -2317.9361 0 1701100 -2317.9362 -2317.9362 -2.4568795 -6.5899421 -2.6712189 1.8905226 -2317.9362 0 1701200 -2317.9362 -2317.9362 2.4183143 5.7815949 -0.015373763 1.4887217 -2317.9362 0 1701300 -2317.9362 -2317.9362 0.008205379 0.0087425097 0.003824916 0.012048711 -2317.9362 0 1701400 -2317.9362 -2317.9362 0.03200803 0.056776093 0.017007053 0.022240943 -2317.9362 0 1701485 -2317.9362 -2317.9362 -0.00022489991 -0.00061176345 0.00012719004 -0.00019012633 -2317.9362 0 Loop time of 1.17788 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.72088108 -2317.936153 -2317.936153 Force two-norm initial, final = 25.2853 7.11305e-07 Force max component initial, final = 24.1927 6.60715e-07 Final line search alpha, max atom move = 1 6.60715e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81404 | 0.81404 | 0.81404 | 0.0 | 69.11 Neigh | 0.22424 | 0.22424 | 0.22424 | 0.0 | 19.04 Comm | 0.047835 | 0.047835 | 0.047835 | 0.0 | 4.06 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.06 Other | | 0.09096 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 253 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701485 -2319.4696 -2319.4696 -7237.2458 -2539.901 1430.661 -20602.497 -2319.4696 0 1701500 -2319.617 -2319.617 -986.99361 -2562.7886 5179.6231 -5577.8153 -2319.617 0 1701600 -2319.6499 -2319.6499 162.12684 235.14528 302.00493 -50.769701 -2319.6499 0 1701700 -2319.6513 -2319.6513 65.142123 9.3124318 118.0903 68.023634 -2319.6513 0 1701800 -2319.6513 -2319.6513 -13.122499 19.362231 -34.962571 -23.767156 -2319.6513 0 1701900 -2319.6514 -2319.6514 16.502225 10.857827 27.823662 10.825185 -2319.6514 0 1702000 -2319.6514 -2319.6514 0.52084381 0.8499931 0.55004892 0.16248942 -2319.6514 0 1702100 -2319.6514 -2319.6514 0.14608179 -0.51132386 0.42564462 0.52392462 -2319.6514 0 1702200 -2319.6514 -2319.6514 0.01938688 0.017769856 0.057170049 -0.016779263 -2319.6514 0 1702267 -2319.6514 -2319.6514 -0.00024621838 -0.00015613939 -0.00026110638 -0.00032140937 -2319.6514 0 Loop time of 1.29738 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.46958012 -2319.65136011 -2319.65136011 Force two-norm initial, final = 23.4244 4.80103e-07 Force max component initial, final = 22.2535 3.47204e-07 Final line search alpha, max atom move = 1 3.47204e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85204 | 0.85204 | 0.85204 | 0.0 | 65.67 Neigh | 0.2944 | 0.2944 | 0.2944 | 0.0 | 22.69 Comm | 0.054408 | 0.054408 | 0.054408 | 0.0 | 4.19 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.05 Other | | 0.09567 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 332 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702267 -2320.9066 -2320.9066 -5821.036 -3621.7901 2404.3157 -16245.634 -2320.9066 0 1702300 -2321.0129 -2321.0129 227.80089 236.06815 362.51605 84.818485 -2321.0129 0 1702400 -2321.0201 -2321.0201 -6.7807627 -52.393205 26.437918 5.6129988 -2321.0201 0 1702500 -2321.0202 -2321.0202 22.198323 30.96458 -34.595266 70.225655 -2321.0202 0 1702600 -2321.0202 -2321.0202 4.4222189 2.3258282 5.6329357 5.3078927 -2321.0202 0 1702700 -2321.0202 -2321.0202 -0.46445132 5.4744615 -1.0162335 -5.851582 -2321.0202 0 1702800 -2321.0202 -2321.0202 -0.74694688 -0.71674692 -0.86635077 -0.65774296 -2321.0202 0 1702900 -2321.0202 -2321.0202 0.010993044 -0.0012371135 -0.0016743024 0.035890548 -2321.0202 0 1703000 -2321.0202 -2321.0202 0.019813291 0.0091345945 0.018135822 0.032169458 -2321.0202 0 1703100 -2321.0202 -2321.0202 3.3223984e-06 -4.4503695e-05 -4.3194567e-06 5.8790347e-05 -2321.0202 0 1703166 -2321.0202 -2321.0202 2.0342223e-06 1.2675696e-06 2.9052597e-06 1.9298377e-06 -2321.0202 0 Loop time of 1.39727 on 1 procs for 899 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.90655502 -2321.0202424 -2321.0202424 Force two-norm initial, final = 18.9194 4.58472e-09 Force max component initial, final = 17.5384 3.13488e-09 Final line search alpha, max atom move = 1 3.13488e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98219 | 0.98219 | 0.98219 | 0.0 | 70.29 Neigh | 0.24856 | 0.24856 | 0.24856 | 0.0 | 17.79 Comm | 0.05619 | 0.05619 | 0.05619 | 0.0 | 4.02 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.06 Other | | 0.1094 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 280 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703166 -2321.8017 -2321.8017 -3763.3152 -4704.0191 3518.1646 -10104.091 -2321.8017 0 1703200 -2321.8409 -2321.8409 939.93738 485.28659 1629.1022 705.42336 -2321.8409 0 1703300 -2321.8435 -2321.8435 40.919983 -12.01194 111.76829 23.003603 -2321.8435 0 1703400 -2321.8437 -2321.8437 -9.0279498 -11.589719 -9.7170798 -5.7770503 -2321.8437 0 1703500 -2321.8437 -2321.8437 -13.266463 -0.92677515 -17.614356 -21.258258 -2321.8437 0 1703600 -2321.8437 -2321.8437 -3.5504556 -2.6462819 -3.7119894 -4.2930955 -2321.8437 0 1703700 -2321.8437 -2321.8437 -0.040136266 -0.33730883 -0.45994918 0.67684921 -2321.8437 0 1703800 -2321.8437 -2321.8437 0.005756967 -0.00076188788 -0.014133188 0.032165977 -2321.8437 0 1703900 -2321.8437 -2321.8437 -0.0031884129 -0.010408726 -0.0016847452 0.0025282328 -2321.8437 0 1704000 -2321.8437 -2321.8437 -0.00061906923 -0.0011602004 -0.00086430345 0.0001672961 -2321.8437 0 1704100 -2321.8437 -2321.8437 -0.0029542589 -0.0024829335 -0.0022343603 -0.004145483 -2321.8437 0 1704200 -2321.8437 -2321.8437 -0.0004937666 -0.00036099094 0.0012460412 -0.0023663501 -2321.8437 0 1704300 -2321.8437 -2321.8437 -1.2585017e-06 -1.2139959e-06 -1.0927878e-06 -1.4687216e-06 -2321.8437 0 1704400 -2321.8437 -2321.8437 2.8024038e-07 2.0519419e-08 2.7427938e-07 5.4592233e-07 -2321.8437 0 1704409 -2321.8437 -2321.8437 -1.6046125e-07 -1.2244816e-07 1.0847084e-07 -4.6740644e-07 -2321.8437 0 Loop time of 1.78265 on 1 procs for 1243 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.80168132 -2321.84371843 -2321.84371843 Force two-norm initial, final = 13.0305 5.58715e-10 Force max component initial, final = 10.9038 5.04433e-10 Final line search alpha, max atom move = 1 5.04433e-10 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3579 | 1.3579 | 1.3579 | 0.0 | 76.17 Neigh | 0.20257 | 0.20257 | 0.20257 | 0.0 | 11.36 Comm | 0.068847 | 0.068847 | 0.068847 | 0.0 | 3.86 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.06 Other | | 0.152 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 229 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704409 -2322.0364 -2322.0364 -863.51323 -5100.8757 4744.3186 -2233.9826 -2322.0364 0 1704500 -2322.0397 -2322.0397 12.016056 25.669323 -15.290392 25.669237 -2322.0397 0 1704600 -2322.0397 -2322.0397 -2.3542345 -1.7996789 -8.0358338 2.7728093 -2322.0397 0 1704700 -2322.0397 -2322.0397 0.10825473 0.29527873 0.34887896 -0.3193935 -2322.0397 0 1704800 -2322.0397 -2322.0397 -0.051184114 -0.2512265 -0.077377206 0.17505136 -2322.0397 0 1704900 -2322.0397 -2322.0397 -0.020259037 -0.0066763523 -0.071259483 0.017158723 -2322.0397 0 1705000 -2322.0397 -2322.0397 -0.0028797865 -0.0056440962 -0.0018288436 -0.0011664197 -2322.0397 0 1705008 -2322.0397 -2322.0397 -0.0029778495 -0.0088809094 0.0010529264 -0.0011055656 -2322.0397 0 Loop time of 0.917155 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.03644139 -2322.03969445 -2322.03969445 Force two-norm initial, final = 7.93001 1.21788e-05 Force max component initial, final = 5.50329 9.58305e-06 Final line search alpha, max atom move = 1 9.58305e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65397 | 0.65397 | 0.65397 | 0.0 | 71.30 Neigh | 0.15205 | 0.15205 | 0.15205 | 0.0 | 16.58 Comm | 0.036985 | 0.036985 | 0.036985 | 0.0 | 4.03 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.06 Other | | 0.07352 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 172 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705008 -2321.6802 -2321.6802 1652.6504 -5038.3215 5347.979 4648.2936 -2321.6802 0 1705100 -2321.6896 -2321.6896 26.144445 28.987721 31.83179 17.613825 -2321.6896 0 1705200 -2321.6897 -2321.6897 6.9664879 11.410327 -5.6430099 15.132147 -2321.6897 0 1705300 -2321.6897 -2321.6897 0.80284396 0.41023567 0.55178351 1.4465127 -2321.6897 0 1705400 -2321.6897 -2321.6897 0.51161713 -0.32978268 1.019917 0.84471709 -2321.6897 0 1705500 -2321.6897 -2321.6897 -0.17132478 -0.20324303 -0.24023776 -0.070493543 -2321.6897 0 1705600 -2321.6897 -2321.6897 0.001144312 -0.009617215 0.006194085 0.0068560661 -2321.6897 0 1705652 -2321.6897 -2321.6897 0.0076776969 0.0078641483 0.012672869 0.0024960738 -2321.6897 0 Loop time of 0.979761 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 = -2321.68024489 -2321.68974811 -2321.68974811 Force two-norm initial, final = 9.50472 1.63997e-05 Force max component initial, final = 5.76958 1.36703e-05 Final line search alpha, max atom move = 1 1.36703e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70806 | 0.70806 | 0.70806 | 0.0 | 72.27 Neigh | 0.15315 | 0.15315 | 0.15315 | 0.0 | 15.63 Comm | 0.038989 | 0.038989 | 0.038989 | 0.0 | 3.98 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.05 Other | | 0.07889 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 172 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705652 -2322.3061 -2322.3061 -3012.9088 -597.41533 -514.70589 -7926.6052 -2322.3061 0 1705700 -2322.3302 -2322.3302 -133.88222 -11.874528 -287.81713 -101.95501 -2322.3302 0 1705800 -2322.3312 -2322.3312 81.011824 274.70513 -63.653228 31.983567 -2322.3312 0 1705900 -2322.3314 -2322.3314 -0.5972189 2.1864558 -2.8259992 -1.1521133 -2322.3314 0 1706000 -2322.3314 -2322.3314 -2.0014161 -1.3341227 -4.054882 -0.6152435 -2322.3314 0 1706100 -2322.3314 -2322.3314 1.3463629 2.3829894 2.55028 -0.89418076 -2322.3314 0 1706200 -2322.3314 -2322.3314 -0.84866455 -0.59761955 -0.886132 -1.0622421 -2322.3314 0 1706300 -2322.3314 -2322.3314 0.08924513 0.044389183 0.089060339 0.13428587 -2322.3314 0 1706400 -2322.3314 -2322.3314 0.083228887 0.057886033 0.077958219 0.11384241 -2322.3314 0 1706500 -2322.3314 -2322.3314 0.00011025157 0.00010772517 0.00012209983 0.0001009297 -2322.3314 0 1706600 -2322.3314 -2322.3314 1.2163814e-07 2.1638162e-06 -1.1618425e-06 -6.370593e-07 -2322.3314 0 1706661 -2322.3314 -2322.3314 2.2220168e-08 4.1351346e-10 1.2982506e-07 -6.3578066e-08 -2322.3314 0 Loop time of 1.51572 on 1 procs for 1009 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.30611076 -2322.33141407 -2322.33141407 Force two-norm initial, final = 8.97189 1.88568e-10 Force max component initial, final = 8.55231 1.40042e-10 Final line search alpha, max atom move = 1 1.40042e-10 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.113 | 1.113 | 1.113 | 0.0 | 73.43 Neigh | 0.21839 | 0.21839 | 0.21839 | 0.0 | 14.41 Comm | 0.059395 | 0.059395 | 0.059395 | 0.0 | 3.92 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.06 Other | | 0.1239 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 244 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706661 -2321.6951 -2321.6951 3026.7864 -4937.711 5958.9575 8059.1126 -2321.6951 0 1706700 -2321.7188 -2321.7188 -224.58655 -906.00603 -448.75285 680.99924 -2321.7188 0 1706800 -2321.7204 -2321.7204 -68.203593 -196.36106 -45.597419 37.347704 -2321.7204 0 1706900 -2321.7205 -2321.7205 0.44729053 0.92500098 -11.992231 12.409102 -2321.7205 0 1707000 -2321.7205 -2321.7205 1.7668816 9.6211687 2.6606687 -6.9811927 -2321.7205 0 1707100 -2321.7205 -2321.7205 -2.1408793 -1.522907 -4.4661214 -0.43360952 -2321.7205 0 1707200 -2321.7205 -2321.7205 -0.36264948 0.55094554 0.41674744 -2.0556414 -2321.7205 0 1707300 -2321.7205 -2321.7205 -0.071929229 -0.17300499 -0.042742853 -3.9848573e-05 -2321.7205 0 1707400 -2321.7205 -2321.7205 1.5896678e-06 -8.8032011e-05 -0.00011834111 0.00021114212 -2321.7205 0 1707500 -2321.7205 -2321.7205 -6.9789431e-07 -9.7117194e-07 -5.4402904e-07 -5.7848195e-07 -2321.7205 0 1707555 -2321.7205 -2321.7205 2.4146751e-08 -7.6051997e-08 4.7386776e-08 1.0110547e-07 -2321.7205 0 Loop time of 1.3304 on 1 procs for 894 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.69510169 -2321.7204555 -2321.7204555 Force two-norm initial, final = 12.3418 1.82392e-10 Force max component initial, final = 8.69367 1.09061e-10 Final line search alpha, max atom move = 1 1.09061e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98416 | 0.98416 | 0.98416 | 0.0 | 73.97 Neigh | 0.18585 | 0.18585 | 0.18585 | 0.0 | 13.97 Comm | 0.051299 | 0.051299 | 0.051299 | 0.0 | 3.86 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.06 Other | | 0.1082 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 208 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707555 -2320.8699 -2320.8699 3989.5449 -4210.9981 5441.8593 10737.774 -2320.8699 0 1707600 -2320.9102 -2320.9102 171.68199 -1025.4327 947.97072 592.50792 -2320.9102 0 1707700 -2320.9128 -2320.9128 98.537972 251.83504 125.58344 -81.804567 -2320.9128 0 1707800 -2320.9129 -2320.9129 33.957845 40.534037 23.527099 37.812399 -2320.9129 0 1707900 -2320.9129 -2320.9129 -5.029444 -5.915302 -0.76140094 -8.411629 -2320.9129 0 1708000 -2320.9129 -2320.9129 0.29054596 1.42583 2.0338651 -2.5880572 -2320.9129 0 1708100 -2320.9129 -2320.9129 -0.16157663 -0.096502694 -0.1350529 -0.25317431 -2320.9129 0 1708200 -2320.9129 -2320.9129 0.029364882 -0.053759125 -0.034416019 0.17626979 -2320.9129 0 1708297 -2320.9129 -2320.9129 -0.041941715 -0.090238785 -0.0095738753 -0.026012486 -2320.9129 0 Loop time of 1.12424 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.86992836 -2320.91294038 -2320.91294038 Force two-norm initial, final = 14.208 0.000116634 Force max component initial, final = 11.5853 9.74024e-05 Final line search alpha, max atom move = 1 9.74024e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81516 | 0.81516 | 0.81516 | 0.0 | 72.51 Neigh | 0.17445 | 0.17445 | 0.17445 | 0.0 | 15.52 Comm | 0.043849 | 0.043849 | 0.043849 | 0.0 | 3.90 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.06 Other | | 0.09003 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 194 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708297 -2320.0295 -2320.0295 4184.603 -3521.4697 4792.4568 11282.822 -2320.0295 0 1708300 -2320.035 -2320.035 3626.1554 1726.0475 774.78489 8377.6337 -2320.035 0 1708400 -2320.0754 -2320.0754 458.33059 286.53665 472.28787 616.16725 -2320.0754 0 1708500 -2320.0755 -2320.0755 -5.0048281 -20.040942 10.353444 -5.3269857 -2320.0755 0 1708600 -2320.0755 -2320.0755 -4.5061296 -12.038871 -7.3881806 5.908663 -2320.0755 0 1708700 -2320.0755 -2320.0755 -1.763067 -2.3559458 -0.7308237 -2.2024314 -2320.0755 0 1708800 -2320.0755 -2320.0755 -0.092243578 -0.085541964 0.059455153 -0.25064392 -2320.0755 0 1708847 -2320.0755 -2320.0755 -0.11631639 -0.4039945 -0.45945962 0.51450495 -2320.0755 0 Loop time of 0.881275 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 = -2320.02949621 -2320.07551727 -2320.07551727 Force two-norm initial, final = 14.2495 0.000866504 Force max component initial, final = 12.1762 0.000555213 Final line search alpha, max atom move = 1 0.000555213 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60489 | 0.60489 | 0.60489 | 0.0 | 68.64 Neigh | 0.1709 | 0.1709 | 0.1709 | 0.0 | 19.39 Comm | 0.038051 | 0.038051 | 0.038051 | 0.0 | 4.32 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.05 Other | | 0.06687 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 Neighbor list builds = 190 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 : 1708847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708847 -2319.2795 -2319.2795 3814.9745 -2743.2538 3981.8958 10206.281 -2319.2795 0 1708900 -2319.3157 -2319.3157 -102.59727 -114.86764 -35.477259 -157.4469 -2319.3157 0 1709000 -2319.3172 -2319.3172 19.915759 3.6146877 43.080969 13.051619 -2319.3172 0 1709100 -2319.3173 -2319.3173 1.079588 -12.7403 -6.7488103 22.727874 -2319.3173 0 1709200 -2319.3173 -2319.3173 4.1041833 0.71053164 9.1035445 2.4984739 -2319.3173 0 1709300 -2319.3173 -2319.3173 -0.79842626 -1.5335126 -1.0350575 0.17329135 -2319.3173 0 1709400 -2319.3173 -2319.3173 0.24875015 0.18838436 0.46418499 0.093681103 -2319.3173 0 1709500 -2319.3173 -2319.3173 0.23993059 0.26896133 -0.13833754 0.58916799 -2319.3173 0 1709600 -2319.3173 -2319.3173 -0.51958225 -0.12037145 -0.58591177 -0.85246352 -2319.3173 0 1709700 -2319.3173 -2319.3173 0.022067045 0.02923758 0.0048376891 0.032125865 -2319.3173 0 1709800 -2319.3173 -2319.3173 0.0086155084 0.013755233 0.0050017332 0.0070895589 -2319.3173 0 1709900 -2319.3173 -2319.3173 0.0038347055 0.0069735333 0.0042125788 0.00031800436 -2319.3173 0 1710000 -2319.3173 -2319.3173 0.0049223343 0.00068995975 0.01046679 0.0036102531 -2319.3173 0 1710078 -2319.3173 -2319.3173 -1.6714926e-05 -2.231958e-05 -2.9199562e-05 1.3743638e-06 -2319.3173 0 Loop time of 1.75884 on 1 procs for 1231 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.27953882 -2319.31726896 -2319.31726896 Force two-norm initial, final = 12.6384 1.4377e-07 Force max component initial, final = 11.0171 3.15246e-08 Final line search alpha, max atom move = 1 3.15246e-08 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3491 | 1.3491 | 1.3491 | 0.0 | 76.71 Neigh | 0.1934 | 0.1934 | 0.1934 | 0.0 | 11.00 Comm | 0.066357 | 0.066357 | 0.066357 | 0.0 | 3.77 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.06 Other | | 0.1487 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 215 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710078 -2318.6787 -2318.6787 3018.3625 -2077.3067 2935.4162 8196.9779 -2318.6787 0 1710100 -2318.7003 -2318.7003 -212.56366 34.993707 -381.43468 -291.25 -2318.7003 0 1710200 -2318.7033 -2318.7033 67.330586 125.14886 3.6841356 73.158767 -2318.7033 0 1710300 -2318.7033 -2318.7033 -6.1206248 -6.3091465 4.5065178 -16.559246 -2318.7033 0 1710400 -2318.7033 -2318.7033 0.91740151 4.3118791 -1.2569185 -0.30275606 -2318.7033 0 1710500 -2318.7033 -2318.7033 -0.30520932 -0.049445918 -0.1926405 -0.67354153 -2318.7033 0 1710600 -2318.7033 -2318.7033 0.037505785 -0.0039792489 0.02285528 0.093641323 -2318.7033 0 1710700 -2318.7033 -2318.7033 -0.060630926 -0.055574418 -0.051226501 -0.07509186 -2318.7033 0 1710800 -2318.7033 -2318.7033 0.0012837394 -0.0043723908 0.017749197 -0.0095255879 -2318.7033 0 1710900 -2318.7033 -2318.7033 0.017928785 0.012470872 0.030409246 0.010906235 -2318.7033 0 1711000 -2318.7033 -2318.7033 0.0012963878 -0.0024724944 0.0053138247 0.001047833 -2318.7033 0 1711043 -2318.7033 -2318.7033 -0.0061374825 -0.0097869929 -0.01056531 0.0019398559 -2318.7033 0 Loop time of 1.38727 on 1 procs for 965 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.67868075 -2318.70329914 -2318.70329914 Force two-norm initial, final = 10.0295 1.57867e-05 Force max component initial, final = 8.85019 1.1409e-05 Final line search alpha, max atom move = 1 1.1409e-05 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0585 | 1.0585 | 1.0585 | 0.0 | 76.30 Neigh | 0.15915 | 0.15915 | 0.15915 | 0.0 | 11.47 Comm | 0.052041 | 0.052041 | 0.052041 | 0.0 | 3.75 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.06 Other | | 0.1166 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59675 ave 59675 max 59675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59675 Ave neighs/atom = 514.44 Neighbor list builds = 178 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711043 -2318.2565 -2318.2565 2128.9547 -1356.1449 1939.6329 5803.376 -2318.2565 0 1711100 -2318.2686 -2318.2686 139.9406 -69.180466 205.27125 283.73103 -2318.2686 0 1711200 -2318.2689 -2318.2689 -13.165205 -11.323854 -7.5129578 -20.658804 -2318.2689 0 1711300 -2318.2689 -2318.2689 -6.7279893 -8.182992 -9.8925212 -2.1084547 -2318.2689 0 1711400 -2318.2689 -2318.2689 -0.57781105 -2.3842739 0.045163241 0.60567754 -2318.2689 0 1711500 -2318.2689 -2318.2689 -0.002702014 -0.0019663143 0.0064627476 -0.012602475 -2318.2689 0 1711600 -2318.2689 -2318.2689 0.003994685 0.0061086421 0.0025575409 0.0033178719 -2318.2689 0 1711700 -2318.2689 -2318.2689 -0.00042781555 0.00046784814 -0.0010863399 -0.00066495484 -2318.2689 0 1711800 -2318.2689 -2318.2689 -1.6349094e-06 -2.835798e-05 2.1881086e-06 2.1265143e-05 -2318.2689 0 1711900 -2318.2689 -2318.2689 2.9609812e-08 1.8952444e-08 3.8588597e-08 3.1288393e-08 -2318.2689 0 1711925 -2318.2689 -2318.2689 1.8216538e-08 1.0153804e-07 -6.3545046e-08 1.6656624e-08 -2318.2689 0 Loop time of 1.26979 on 1 procs for 882 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.25648094 -2318.26885951 -2318.26885951 Force two-norm initial, final = 7.02556 1.42539e-10 Force max component initial, final = 6.26702 1.09669e-10 Final line search alpha, max atom move = 1 1.09669e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96699 | 0.96699 | 0.96699 | 0.0 | 76.15 Neigh | 0.14535 | 0.14535 | 0.14535 | 0.0 | 11.45 Comm | 0.048611 | 0.048611 | 0.048611 | 0.0 | 3.83 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.05 Other | | 0.1079 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 Neighbor list builds = 162 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711925 -2318.0291 -2318.0291 1207.5913 -737.83802 1126.6953 3233.9166 -2318.0291 0 1712000 -2318.0327 -2318.0327 -28.750331 -37.860765 -16.544469 -31.845761 -2318.0327 0 1712100 -2318.0329 -2318.0329 1.6147147 3.916712 7.5454079 -6.6179759 -2318.0329 0 1712200 -2318.0329 -2318.0329 0.32765143 -3.6520936 6.3522276 -1.7171797 -2318.0329 0 1712300 -2318.0329 -2318.0329 -0.32165908 0.0083723724 -0.54777063 -0.42557898 -2318.0329 0 1712400 -2318.0329 -2318.0329 -0.0054643567 -0.042908117 -0.017233234 0.043748281 -2318.0329 0 1712428 -2318.0329 -2318.0329 -0.05972229 -0.034912485 0.026997166 -0.17125155 -2318.0329 0 Loop time of 0.764998 on 1 procs for 503 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 = -2318.02908381 -2318.03286196 -2318.03286196 Force two-norm initial, final = 3.92001 0.000210466 Force max component initial, final = 3.49275 0.000184957 Final line search alpha, max atom move = 1 0.000184957 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55051 | 0.55051 | 0.55051 | 0.0 | 71.96 Neigh | 0.12194 | 0.12194 | 0.12194 | 0.0 | 15.94 Comm | 0.030421 | 0.030421 | 0.030421 | 0.0 | 3.98 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.06 Other | | 0.06161 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59691 ave 59691 max 59691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59691 Ave neighs/atom = 514.578 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712428 -2318.0018 -2318.0018 161.39497 -100.81512 146.78483 438.21519 -2318.0018 0 1712500 -2318.0019 -2318.0019 -12.763689 -22.752681 -2.1027078 -13.435678 -2318.0019 0 1712600 -2318.0019 -2318.0019 0.81885731 1.8917767 0.86812775 -0.30333257 -2318.0019 0 1712700 -2318.0019 -2318.0019 -0.031404991 -0.045994511 -0.026519205 -0.021701257 -2318.0019 0 1712753 -2318.0019 -2318.0019 -0.01142085 0.0072571459 -0.027112523 -0.014407173 -2318.0019 0 Loop time of 0.478137 on 1 procs for 325 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 = -2318.0018244 -2318.00190043 -2318.00190043 Force two-norm initial, final = 0.531612 3.90667e-05 Force max component initial, final = 0.473326 2.92851e-05 Final line search alpha, max atom move = 1 2.92851e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36359 | 0.36359 | 0.36359 | 0.0 | 76.04 Neigh | 0.056467 | 0.056467 | 0.056467 | 0.0 | 11.81 Comm | 0.01801 | 0.01801 | 0.01801 | 0.0 | 3.77 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.06 Other | | 0.03974 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59675 ave 59675 max 59675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59675 Ave neighs/atom = 514.44 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 : 1712753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712753 -2318.1745 -2318.1745 -900.33616 384.1634 -771.11323 -2314.0587 -2318.1745 0 1712800 -2318.1763 -2318.1763 13.298829 16.260586 4.76468 18.87122 -2318.1763 0 1712900 -2318.1764 -2318.1764 19.631185 15.436566 9.0996723 34.357316 -2318.1764 0 1713000 -2318.1764 -2318.1764 0.75505395 2.2923281 4.1926186 -4.2197849 -2318.1764 0 1713100 -2318.1764 -2318.1764 1.6594 3.6567097 -0.069886051 1.3913764 -2318.1764 0 1713200 -2318.1764 -2318.1764 -0.29397703 -0.31243674 -0.189845 -0.37964936 -2318.1764 0 1713300 -2318.1764 -2318.1764 -0.23928952 -0.15868018 -0.33408881 -0.22509956 -2318.1764 0 1713400 -2318.1764 -2318.1764 -0.020235722 0.012440457 -0.19736499 0.12421736 -2318.1764 0 1713500 -2318.1764 -2318.1764 -0.082501433 -0.14100794 -0.037857532 -0.068638831 -2318.1764 0 1713600 -2318.1764 -2318.1764 -0.033703624 -0.016798088 -0.088927949 0.004615166 -2318.1764 0 1713700 -2318.1764 -2318.1764 -0.047159773 -0.12503052 -0.016560727 0.00011192218 -2318.1764 0 1713800 -2318.1764 -2318.1764 -0.006118956 -0.0079690675 -0.0016614265 -0.0087263739 -2318.1764 0 1713900 -2318.1764 -2318.1764 0.0095356089 0.011443373 0.016716776 0.00044667803 -2318.1764 0 1714000 -2318.1764 -2318.1764 -0.006184135 -0.00548313 -0.0058101849 -0.0072590902 -2318.1764 0 1714088 -2318.1764 -2318.1764 0.00022976865 0.0001186499 0.00011669597 0.00045396007 -2318.1764 0 Loop time of 1.84363 on 1 procs for 1335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.17446702 -2318.17639655 -2318.17639655 Force two-norm initial, final = 2.76146 7.15967e-07 Force max component initial, final = 2.49949 4.90339e-07 Final line search alpha, max atom move = 1 4.90339e-07 Iterations, force evaluations = 1335 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4903 | 1.4903 | 1.4903 | 0.0 | 80.84 Neigh | 0.12257 | 0.12257 | 0.12257 | 0.0 | 6.65 Comm | 0.066612 | 0.066612 | 0.066612 | 0.0 | 3.61 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.06 Other | | 0.1627 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714088 -2318.5434 -2318.5434 -1703.9555 1204.4082 -1583.3423 -4732.9324 -2318.5434 0 1714100 -2318.5505 -2318.5505 89.957135 203.72651 22.854371 43.29052 -2318.5505 0 1714200 -2318.5521 -2318.5521 -45.978973 -85.63982 -13.92021 -38.376889 -2318.5521 0 1714300 -2318.5521 -2318.5521 -0.017227764 -4.2605634 -7.249447 11.458327 -2318.5521 0 1714400 -2318.5521 -2318.5521 1.5227786 1.4008211 3.4526773 -0.28516274 -2318.5521 0 1714500 -2318.5521 -2318.5521 -1.4554887 -2.5975639 0.69253028 -2.4614324 -2318.5521 0 1714600 -2318.5521 -2318.5521 -0.10692544 -0.082177282 -0.17916266 -0.059436363 -2318.5521 0 1714700 -2318.5521 -2318.5521 -0.037561937 -0.0089852481 -0.00096975448 -0.10273081 -2318.5521 0 1714794 -2318.5521 -2318.5521 0.020512448 0.02934904 0.0045392245 0.027649078 -2318.5521 0 Loop time of 1.08377 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.54342306 -2318.55211198 -2318.55211198 Force two-norm initial, final = 5.75083 8.28771e-05 Force max component initial, final = 5.1119 3.16943e-05 Final line search alpha, max atom move = 1 3.16943e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79151 | 0.79151 | 0.79151 | 0.0 | 73.03 Neigh | 0.164 | 0.164 | 0.164 | 0.0 | 15.13 Comm | 0.041557 | 0.041557 | 0.041557 | 0.0 | 3.83 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.06 Other | | 0.08593 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 182 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714794 -2319.096 -2319.096 -2588.3162 1738.5201 -2455.7239 -7047.7447 -2319.096 0 1714800 -2319.1092 -2319.1092 -1130.5987 -668.81597 -1623.2837 -1099.6965 -2319.1092 0 1714900 -2319.1152 -2319.1152 -54.590884 -25.661376 -85.894556 -52.21672 -2319.1152 0 1715000 -2319.1155 -2319.1155 2.8067009 -15.476434 6.6183427 17.278194 -2319.1155 0 1715100 -2319.1155 -2319.1155 1.0201772 1.081327 1.4866648 0.49253973 -2319.1155 0 1715200 -2319.1155 -2319.1155 0.25873473 0.067920189 -0.042634832 0.75091884 -2319.1155 0 1715300 -2319.1155 -2319.1155 0.036795659 0.023532199 0.16859765 -0.081742872 -2319.1155 0 1715400 -2319.1155 -2319.1155 0.065327685 0.10941738 0.076973878 0.0095917966 -2319.1155 0 1715500 -2319.1155 -2319.1155 0.0022573024 0.0016073059 0.004368742 0.00079585918 -2319.1155 0 1715600 -2319.1155 -2319.1155 -0.0058234552 -0.0043929623 -0.0068873343 -0.0061900689 -2319.1155 0 1715700 -2319.1155 -2319.1155 -0.00063179248 -0.0015124404 -0.00086930508 0.00048636802 -2319.1155 0 1715800 -2319.1155 -2319.1155 0.00018154425 0.00033382053 0.0001418021 6.9010121e-05 -2319.1155 0 1715900 -2319.1155 -2319.1155 2.9546113e-06 -2.4996622e-08 1.7473116e-06 7.1415189e-06 -2319.1155 0 1715923 -2319.1155 -2319.1155 3.7578329e-06 2.9110166e-06 2.7979777e-06 5.5645044e-06 -2319.1155 0 Loop time of 1.62926 on 1 procs for 1129 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.09599675 -2319.11547576 -2319.11547576 Force two-norm initial, final = 8.58017 7.44819e-09 Force max component initial, final = 7.6112 6.00953e-09 Final line search alpha, max atom move = 1 6.00953e-09 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2625 | 1.2625 | 1.2625 | 0.0 | 77.49 Neigh | 0.16932 | 0.16932 | 0.16932 | 0.0 | 10.39 Comm | 0.060038 | 0.060038 | 0.060038 | 0.0 | 3.68 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.06 Other | | 0.1363 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 188 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715923 -2319.8063 -2319.8063 -3248.0778 2342.1448 -3253.5811 -8832.7971 -2319.8063 0 1716000 -2319.8375 -2319.8375 -7.8016589 -308.6859 51.767091 233.51383 -2319.8375 0 1716100 -2319.8378 -2319.8378 24.916711 15.684379 -3.7003157 62.766071 -2319.8378 0 1716200 -2319.8378 -2319.8378 -10.625158 23.800462 -43.656504 -12.019433 -2319.8378 0 1716300 -2319.8378 -2319.8378 -11.775996 -10.046179 -10.436398 -14.845411 -2319.8378 0 1716330 -2319.8378 -2319.8378 0.02831718 0.14114284 -0.019601947 -0.036589348 -2319.8378 0 Loop time of 0.760118 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.80626913 -2319.83784233 -2319.83784233 Force two-norm initial, final = 10.8607 0.000289013 Force max component initial, final = 9.53733 0.000152355 Final line search alpha, max atom move = 1 0.000152355 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45694 | 0.45694 | 0.45694 | 0.0 | 60.11 Neigh | 0.22016 | 0.22016 | 0.22016 | 0.0 | 28.96 Comm | 0.03265 | 0.03265 | 0.03265 | 0.0 | 4.30 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.05 Other | | 0.0499 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 244 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716330 -2320.6235 -2320.6235 -3720.4411 2971.3785 -3994.4718 -10138.23 -2320.6235 0 1716400 -2320.6641 -2320.6641 76.00283 134.31279 110.172 -16.476302 -2320.6641 0 1716500 -2320.6649 -2320.6649 -63.244934 -42.199388 -68.912311 -78.623102 -2320.6649 0 1716600 -2320.6649 -2320.6649 -3.5215954 -0.46592666 -5.9653336 -4.1335261 -2320.6649 0 1716700 -2320.6649 -2320.6649 3.5374453 -0.79136577 -5.1670331 16.570735 -2320.6649 0 1716800 -2320.6649 -2320.6649 0.045140541 -0.078979296 0.40005617 -0.18565525 -2320.6649 0 1716900 -2320.6649 -2320.6649 0.003384867 -0.0041575739 0.0025353528 0.011776822 -2320.6649 0 1717000 -2320.6649 -2320.6649 2.0356574e-06 1.8368953e-06 2.0397301e-06 2.2303468e-06 -2320.6649 0 1717054 -2320.6649 -2320.6649 -4.30573e-07 6.9029001e-06 2.9009932e-07 -8.4847184e-06 -2320.6649 0 Loop time of 1.12842 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.62349569 -2320.6649447 -2320.6649447 Force two-norm initial, final = 12.6235 1.18749e-08 Force max component initial, final = 10.9445 9.15998e-09 Final line search alpha, max atom move = 1 9.15998e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81143 | 0.81143 | 0.81143 | 0.0 | 71.91 Neigh | 0.18436 | 0.18436 | 0.18436 | 0.0 | 16.34 Comm | 0.043914 | 0.043914 | 0.043914 | 0.0 | 3.89 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.06 Other | | 0.08792 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 204 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717054 -2321.4618 -2321.4618 -3752.9581 3638.8502 -4707.9182 -10189.806 -2321.4618 0 1717100 -2321.5025 -2321.5025 -732.44186 280.85198 -1222.2958 -1255.8818 -2321.5025 0 1717200 -2321.5045 -2321.5045 14.149049 10.548697 29.2319 2.6665493 -2321.5045 0 1717300 -2321.5045 -2321.5045 10.160717 31.628386 2.9579008 -4.1041367 -2321.5045 0 1717400 -2321.5045 -2321.5045 -5.6670345 5.8447571 -9.6274543 -13.218406 -2321.5045 0 1717500 -2321.5045 -2321.5045 0.6204699 -0.49495584 2.0487727 0.30759282 -2321.5045 0 1717600 -2321.5045 -2321.5045 0.43927109 -1.6001578 1.4283992 1.4895719 -2321.5045 0 1717700 -2321.5045 -2321.5045 0.71694161 0.38380097 -0.34140389 2.1084277 -2321.5045 0 1717800 -2321.5045 -2321.5045 -0.92157294 -0.69004174 -1.0219557 -1.0527214 -2321.5045 0 1717900 -2321.5045 -2321.5045 0.0056217738 -0.017161119 0.10329288 -0.069266441 -2321.5045 0 1718000 -2321.5045 -2321.5045 0.070279583 -0.031851205 0.1136143 0.12907566 -2321.5045 0 1718100 -2321.5045 -2321.5045 0.0068690904 0.023882345 0.022505338 -0.025780412 -2321.5045 0 1718200 -2321.5045 -2321.5045 -9.7285206e-05 0.020407618 -0.02209756 0.0013980867 -2321.5045 0 1718300 -2321.5045 -2321.5045 0.0078320952 0.034452455 0.0003763033 -0.011332473 -2321.5045 0 1718400 -2321.5045 -2321.5045 -0.0051127938 0.0002770861 -0.0074107896 -0.0082046778 -2321.5045 0 1718500 -2321.5045 -2321.5045 -0.00017681327 -0.00032742071 -0.00023795602 3.493691e-05 -2321.5045 0 1718600 -2321.5045 -2321.5045 1.0142786e-07 2.5619832e-09 1.6923848e-08 2.8479775e-07 -2321.5045 0 1718653 -2321.5045 -2321.5045 8.8197517e-08 3.9580455e-08 1.8713155e-07 3.7880549e-08 -2321.5045 0 Loop time of 2.30942 on 1 procs for 1599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.46182585 -2321.50451962 -2321.50451962 Force two-norm initial, final = 13.1583 2.12435e-10 Force max component initial, final = 10.9975 2.01941e-10 Final line search alpha, max atom move = 1 2.01941e-10 Iterations, force evaluations = 1599 3198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7928 | 1.7928 | 1.7928 | 0.0 | 77.63 Neigh | 0.23307 | 0.23307 | 0.23307 | 0.0 | 10.09 Comm | 0.086002 | 0.086002 | 0.086002 | 0.0 | 3.72 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.06 Other | | 0.1958 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 258 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718653 -2322.1773 -2322.1773 -3074.8667 4409.3515 -5231.1403 -8402.8114 -2322.1773 0 1718700 -2322.2063 -2322.2063 -647.07714 -484.15098 -152.66399 -1304.4165 -2322.2063 0 1718800 -2322.2077 -2322.2077 -49.65868 -58.239334 -35.696957 -55.03975 -2322.2077 0 1718900 -2322.2078 -2322.2078 2.0227651 17.976798 4.8585816 -16.767084 -2322.2078 0 1719000 -2322.2078 -2322.2078 2.0573312 3.3029189 6.3421279 -3.4730533 -2322.2078 0 1719100 -2322.2078 -2322.2078 -0.026797943 -0.071019049 0.085963515 -0.095338294 -2322.2078 0 1719200 -2322.2078 -2322.2078 -0.010499642 -0.024534429 0.051656246 -0.058620743 -2322.2078 0 1719300 -2322.2078 -2322.2078 -0.0041904379 0.021671166 -0.020022231 -0.014220249 -2322.2078 0 1719400 -2322.2078 -2322.2078 0.00012887588 6.0758416e-06 0.00016865717 0.00021189462 -2322.2078 0 1719500 -2322.2078 -2322.2078 1.8354466e-06 1.3628674e-06 2.0318992e-06 2.1115732e-06 -2322.2078 0 1719552 -2322.2078 -2322.2078 4.1258826e-08 2.5548982e-07 -7.28026e-07 5.9631266e-07 -2322.2078 0 Loop time of 1.35843 on 1 procs for 899 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.17729824 -2322.20776266 -2322.20776266 Force two-norm initial, final = 12.0208 1.06897e-09 Force max component initial, final = 9.06672 7.85533e-10 Final line search alpha, max atom move = 1 7.85533e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0063 | 1.0063 | 1.0063 | 0.0 | 74.08 Neigh | 0.1888 | 0.1888 | 0.1888 | 0.0 | 13.90 Comm | 0.052352 | 0.052352 | 0.052352 | 0.0 | 3.85 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.06 Other | | 0.11 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 209 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719552 -2322.5672 -2322.5672 -1616.4376 5131.7961 -5481.9879 -4499.1211 -2322.5672 0 1719600 -2322.5763 -2322.5763 -241.66702 -292.26845 -141.73331 -290.99931 -2322.5763 0 1719700 -2322.5769 -2322.5769 8.2183138 -81.065208 21.693546 84.026603 -2322.5769 0 1719800 -2322.5769 -2322.5769 -1.0097585 -0.80622145 -0.6246199 -1.5984342 -2322.5769 0 1719900 -2322.5769 -2322.5769 0.44806666 -0.007793338 0.82279319 0.52920012 -2322.5769 0 1720000 -2322.5769 -2322.5769 0.11262476 0.25007412 0.12044042 -0.03264028 -2322.5769 0 1720100 -2322.5769 -2322.5769 -0.0090507478 -0.0135023 -0.0062312309 -0.0074187129 -2322.5769 0 1720200 -2322.5769 -2322.5769 0.0056349251 0.0062406764 0.00014525047 0.010518848 -2322.5769 0 1720300 -2322.5769 -2322.5769 -1.5821226e-05 -1.9179072e-05 -2.3637301e-05 -4.6473061e-06 -2322.5769 0 1720346 -2322.5769 -2322.5769 6.599312e-08 -1.1158477e-07 2.1429301e-07 9.5271116e-08 -2322.5769 0 Loop time of 1.16947 on 1 procs for 794 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.56716017 -2322.57691463 -2322.57691463 Force two-norm initial, final = 9.5629 4.02736e-10 Force max component initial, final = 5.91399 2.31209e-10 Final line search alpha, max atom move = 1 2.31209e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89109 | 0.89109 | 0.89109 | 0.0 | 76.20 Neigh | 0.13616 | 0.13616 | 0.13616 | 0.0 | 11.64 Comm | 0.044105 | 0.044105 | 0.044105 | 0.0 | 3.77 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.06 Other | | 0.09728 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 152 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720346 -2322.4113 -2322.4113 792.70178 5634.6109 -5221.6786 1965.173 -2322.4113 0 1720400 -2322.4141 -2322.4141 -102.22265 -40.868464 -3.3854071 -262.41409 -2322.4141 0 1720500 -2322.4142 -2322.4142 1.107461 -2.0719375 2.9994388 2.3948816 -2322.4142 0 1720600 -2322.4142 -2322.4142 -0.061384962 -0.47992719 0.10268124 0.19309107 -2322.4142 0 1720700 -2322.4142 -2322.4142 -3.4808551 -5.2428967 -3.6446452 -1.5550234 -2322.4142 0 1720763 -2322.4142 -2322.4142 0.011569418 0.22142422 -0.1657421 -0.020973873 -2322.4142 0 Loop time of 0.659978 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.41128404 -2322.41418501 -2322.41418501 Force two-norm initial, final = 8.57885 0.000520917 Force max component initial, final = 6.07805 0.000238805 Final line search alpha, max atom move = 1 0.000238805 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46808 | 0.46808 | 0.46808 | 0.0 | 70.92 Neigh | 0.11378 | 0.11378 | 0.11378 | 0.0 | 17.24 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 3.97 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.05 Other | | 0.05149 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720763 -2321.5763 -2321.5763 3811.2464 5613.0872 -4501.1456 10321.797 -2321.5763 0 1720800 -2321.6148 -2321.6148 -28.980273 104.42172 -305.4217 114.05916 -2321.6148 0 1720900 -2321.6172 -2321.6172 -83.79931 -38.382415 -223.96431 10.948792 -2321.6172 0 1721000 -2321.6172 -2321.6172 1.7141638 1.8908219 2.1804606 1.0712089 -2321.6172 0 1721100 -2321.6173 -2321.6173 -2.3785724 -0.80215298 -1.0477701 -5.2857941 -2321.6173 0 1721200 -2321.6173 -2321.6173 -0.085861343 -0.105229 -0.071953588 -0.080401437 -2321.6173 0 1721300 -2321.6173 -2321.6173 0.011083462 0.013413657 0.0086045404 0.011232189 -2321.6173 0 1721400 -2321.6173 -2321.6173 0.0018646044 0.0034164871 0.0012018141 0.00097551219 -2321.6173 0 1721500 -2321.6173 -2321.6173 -2.2187215e-06 -2.9284349e-06 -1.8581473e-05 1.4853743e-05 -2321.6173 0 1721600 -2321.6173 -2321.6173 9.9042702e-08 1.023649e-07 1.5298034e-07 4.1782858e-08 -2321.6173 0 1721612 -2321.6173 -2321.6173 4.0874088e-08 -1.47809e-08 -2.2223542e-08 1.5962671e-07 -2321.6173 0 Loop time of 1.27055 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.57626979 -2321.61725416 -2321.61725416 Force two-norm initial, final = 14.0065 1.9545e-10 Force max component initial, final = 11.1346 1.72186e-10 Final line search alpha, max atom move = 1 1.72186e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95185 | 0.95185 | 0.95185 | 0.0 | 74.92 Neigh | 0.16739 | 0.16739 | 0.16739 | 0.0 | 13.17 Comm | 0.047826 | 0.047826 | 0.047826 | 0.0 | 3.76 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.05 Other | | 0.1026 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 186 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721612 -2320.124 -2320.124 6866.6971 5057.5172 -3399.1555 18941.729 -2320.124 0 1721700 -2320.2482 -2320.2482 142.6195 414.56149 433.63464 -420.33764 -2320.2482 0 1721800 -2320.2494 -2320.2494 -122.9849 -248.13731 -76.436518 -44.380882 -2320.2494 0 1721900 -2320.2494 -2320.2494 8.5201613 60.193797 -21.429968 -13.203346 -2320.2494 0 1722000 -2320.2494 -2320.2494 -2.9311279 -3.033981 -2.7103883 -3.0490143 -2320.2494 0 1722100 -2320.2494 -2320.2494 0.32137017 0.42162497 0.15222899 0.39025655 -2320.2494 0 1722200 -2320.2494 -2320.2494 0.087685293 0.14565859 0.10603344 0.011363844 -2320.2494 0 1722228 -2320.2494 -2320.2494 0.0081261512 0.011083768 0.015511199 -0.0022165131 -2320.2494 0 Loop time of 1.04751 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.1239699 -2320.24944754 -2320.24944754 Force two-norm initial, final = 22.361 2.96127e-05 Force max component initial, final = 20.4378 1.67451e-05 Final line search alpha, max atom move = 1 1.67451e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69146 | 0.69146 | 0.69146 | 0.0 | 66.01 Neigh | 0.23726 | 0.23726 | 0.23726 | 0.0 | 22.65 Comm | 0.043002 | 0.043002 | 0.043002 | 0.0 | 4.11 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.05 Other | | 0.07512 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 264 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722228 -2318.2908 -2318.2908 9001.6428 3851.1823 -2285.3506 25439.097 -2318.2908 0 1722300 -2318.5 -2318.5 -460.22816 -705.68829 156.74933 -831.74551 -2318.5 0 1722400 -2318.5046 -2318.5046 -63.273769 128.99604 -259.3602 -59.457149 -2318.5046 0 1722500 -2318.5048 -2318.5048 -18.988108 20.325438 -7.493556 -69.796206 -2318.5048 0 1722600 -2318.5048 -2318.5048 3.2631236 29.207665 0.85510974 -20.273404 -2318.5048 0 1722700 -2318.5048 -2318.5048 -8.8931325 -7.5906374 -10.577818 -8.5109422 -2318.5048 0 1722800 -2318.5048 -2318.5048 -0.43578642 -0.74065451 0.63958673 -1.2062915 -2318.5048 0 1722900 -2318.5048 -2318.5048 -0.56156592 -0.46022976 0.66450882 -1.8889768 -2318.5048 0 1723000 -2318.5048 -2318.5048 0.085256555 0.035024597 0.086860404 0.13388466 -2318.5048 0 1723100 -2318.5048 -2318.5048 -0.0037481713 -0.0021752709 -0.0071136013 -0.0019556416 -2318.5048 0 1723200 -2318.5048 -2318.5048 4.5291614e-05 9.7137606e-05 -3.75671e-05 7.6304336e-05 -2318.5048 0 1723300 -2318.5048 -2318.5048 -5.6028606e-07 -9.7342389e-07 -8.3980056e-07 1.3236627e-07 -2318.5048 0 1723311 -2318.5048 -2318.5048 -4.8801334e-07 -1.5868896e-06 2.2126186e-07 -9.8412238e-08 -2318.5048 0 Loop time of 1.66177 on 1 procs for 1083 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.29076199 -2318.50482076 -2318.50482076 Force two-norm initial, final = 29.0939 1.75068e-09 Force max component initial, final = 27.4589 1.71388e-09 Final line search alpha, max atom move = 1 1.71388e-09 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2116 | 1.2116 | 1.2116 | 0.0 | 72.91 Neigh | 0.25369 | 0.25369 | 0.25369 | 0.0 | 15.27 Comm | 0.064075 | 0.064075 | 0.064075 | 0.0 | 3.86 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.05 Other | | 0.1312 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 282 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723311 -2316.3398 -2316.3398 10011.139 2557.9263 -1395.3655 28870.856 -2316.3398 0 1723400 -2316.602 -2316.602 -114.12924 -16.248938 -293.88391 -32.254864 -2316.602 0 1723500 -2316.6041 -2316.6041 -26.248289 -75.377806 -39.724525 36.357464 -2316.6041 0 1723600 -2316.6042 -2316.6042 39.613706 56.110287 78.557851 -15.82702 -2316.6042 0 1723700 -2316.6042 -2316.6042 -2.3879761 -5.3475832 -17.775076 15.958731 -2316.6042 0 1723800 -2316.6042 -2316.6042 1.0948506 2.9455035 8.3677508 -8.0287026 -2316.6042 0 1723900 -2316.6042 -2316.6042 1.4914763 0.30799813 2.2870325 1.8793983 -2316.6042 0 1724000 -2316.6042 -2316.6042 0.010328545 0.070098523 -0.033940769 -0.0051721195 -2316.6042 0 1724095 -2316.6042 -2316.6042 -0.00080630617 0.0020964605 -0.0035880924 -0.00092728663 -2316.6042 0 Loop time of 1.27153 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 = -2316.33980756 -2316.60418224 -2316.60418224 Force two-norm initial, final = 32.6961 4.63742e-06 Force max component initial, final = 31.1793 3.87725e-06 Final line search alpha, max atom move = 1 3.87725e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87881 | 0.87881 | 0.87881 | 0.0 | 69.11 Neigh | 0.24607 | 0.24607 | 0.24607 | 0.0 | 19.35 Comm | 0.050646 | 0.050646 | 0.050646 | 0.0 | 3.98 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.05 Other | | 0.09523 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 274 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724095 -2314.4501 -2314.4501 9987.0505 1135.6945 -752.82256 29578.28 -2314.4501 0 1724100 -2314.6236 -2314.6236 -17104.533 -14769.977 -15193.405 -21350.218 -2314.6236 0 1724200 -2314.7205 -2314.7205 -716.73477 -508.76216 -724.59498 -916.84716 -2314.7205 0 1724300 -2314.7209 -2314.7209 -25.675461 -51.083539 -0.68114034 -25.261705 -2314.7209 0 1724400 -2314.721 -2314.721 -55.089067 -110.82532 -56.412085 1.9702016 -2314.721 0 1724500 -2314.721 -2314.721 -2.1748439 -3.0072453 -2.6741735 -0.84311284 -2314.721 0 1724598 -2314.721 -2314.721 -0.11096277 -0.080632962 -0.070266927 -0.18198843 -2314.721 0 Loop time of 0.887646 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.45009026 -2314.72096949 -2314.72096949 Force two-norm initial, final = 33.3542 0.000296649 Force max component initial, final = 31.9623 0.000196642 Final line search alpha, max atom move = 1 0.000196642 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56273 | 0.56273 | 0.56273 | 0.0 | 63.40 Neigh | 0.2254 | 0.2254 | 0.2254 | 0.0 | 25.39 Comm | 0.037336 | 0.037336 | 0.037336 | 0.0 | 4.21 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.05 Other | | 0.06165 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 251 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724598 -2312.7193 -2312.7193 9384.4709 138.13506 -333.44802 28348.726 -2312.7193 0 1724600 -2312.7368 -2312.7368 792.79737 3401.8412 3656.8737 -4680.3227 -2312.7368 0 1724700 -2312.9633 -2312.9633 -440.12435 716.12678 -714.14047 -1322.3594 -2312.9633 0 1724800 -2312.9642 -2312.9642 -19.37677 -26.697178 -26.195422 -5.2377103 -2312.9642 0 1724900 -2312.9643 -2312.9643 -10.802865 -6.2606162 -6.8519411 -19.296037 -2312.9643 0 1725000 -2312.9643 -2312.9643 -8.6459914 -13.856066 -11.922025 -0.1598839 -2312.9643 0 1725100 -2312.9643 -2312.9643 1.1508825 4.5035196 0.38688293 -1.437755 -2312.9643 0 1725200 -2312.9643 -2312.9643 -0.27075314 -0.26017918 0.42330687 -0.9753871 -2312.9643 0 1725300 -2312.9643 -2312.9643 0.12864179 0.16355795 0.10324875 0.11911867 -2312.9643 0 1725394 -2312.9643 -2312.9643 0.0073085387 0.022333129 0.0035767186 -0.0039842315 -2312.9643 0 Loop time of 1.25905 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 = -2312.71934161 -2312.96430396 -2312.96430396 Force two-norm initial, final = 31.9193 2.56148e-05 Force max component initial, final = 30.6528 2.41656e-05 Final line search alpha, max atom move = 1 2.41656e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8895 | 0.8895 | 0.8895 | 0.0 | 70.65 Neigh | 0.22053 | 0.22053 | 0.22053 | 0.0 | 17.52 Comm | 0.050154 | 0.050154 | 0.050154 | 0.0 | 3.98 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.05 Other | | 0.09802 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 245 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725394 -2311.1826 -2311.1826 8514.7037 -439.34051 -111.11254 26094.564 -2311.1826 0 1725400 -2311.3199 -2311.3199 -842.42288 -244.11237 369.53556 -2652.6918 -2311.3199 0 1725500 -2311.3873 -2311.3873 -11.380114 -77.329052 -221.21064 264.39934 -2311.3873 0 1725600 -2311.388 -2311.388 5.9599209 -4.591445 23.770282 -1.2990747 -2311.388 0 1725700 -2311.3881 -2311.3881 -12.378008 -2.4196298 -6.1330411 -28.581352 -2311.3881 0 1725800 -2311.3881 -2311.3881 -5.0413555 -4.547658 -7.0441417 -3.5322669 -2311.3881 0 1725900 -2311.3881 -2311.3881 2.1643828 -1.017005 2.9496425 4.5605111 -2311.3881 0 1726000 -2311.3881 -2311.3881 -0.67360145 -2.5098144 2.187737 -1.6987269 -2311.3881 0 1726100 -2311.3881 -2311.3881 0.013014279 0.011543899 0.014588885 0.012910053 -2311.3881 0 1726200 -2311.3881 -2311.3881 1.918553e-06 -2.0386081e-07 4.0610314e-06 1.8984882e-06 -2311.3881 0 1726300 -2311.3881 -2311.3881 1.342118e-07 1.1977183e-07 1.2183601e-07 1.6102755e-07 -2311.3881 0 1726316 -2311.3881 -2311.3881 1.8042048e-07 -5.9744985e-07 -5.3492669e-08 1.192204e-06 -2311.3881 0 Loop time of 1.46182 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.18256864 -2311.38806722 -2311.38806722 Force two-norm initial, final = 29.3586 1.46687e-09 Force max component initial, final = 28.2326 1.28985e-09 Final line search alpha, max atom move = 1 1.28985e-09 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0273 | 1.0273 | 1.0273 | 0.0 | 70.28 Neigh | 0.26137 | 0.26137 | 0.26137 | 0.0 | 17.88 Comm | 0.058664 | 0.058664 | 0.058664 | 0.0 | 4.01 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.05 Other | | 0.1135 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 291 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726316 -2309.8528 -2309.8528 7577.937 -683.00135 2.5524461 23414.26 -2309.8528 0 1726400 -2310.0141 -2310.0141 118.07325 -89.824643 365.05797 78.986412 -2310.0141 0 1726500 -2310.0158 -2310.0158 5.1998162 6.0263827 26.277679 -16.704613 -2310.0158 0 1726600 -2310.0159 -2310.0159 -3.9115228 7.9472807 4.0840902 -23.765939 -2310.0159 0 1726700 -2310.0159 -2310.0159 -7.0283122 -8.9720124 -11.924539 -0.1883851 -2310.0159 0 1726800 -2310.0159 -2310.0159 7.5477753 14.463415 3.5163849 4.6635261 -2310.0159 0 1726900 -2310.0159 -2310.0159 0.4633424 0.62971497 0.77202904 -0.011716804 -2310.0159 0 1726913 -2310.0159 -2310.0159 0.6475234 0.94265764 0.24815019 0.75176237 -2310.0159 0 Loop time of 0.98009 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 = -2309.85279333 -2310.01586491 -2310.01586491 Force two-norm initial, final = 26.3157 0.00146178 Force max component initial, final = 25.3472 0.00102109 Final line search alpha, max atom move = 1 0.00102109 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66393 | 0.66393 | 0.66393 | 0.0 | 67.74 Neigh | 0.20179 | 0.20179 | 0.20179 | 0.0 | 20.59 Comm | 0.04023 | 0.04023 | 0.04023 | 0.0 | 4.10 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.05 Other | | 0.07352 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 Neighbor list builds = 226 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726913 -2308.7284 -2308.7284 6323.4874 -1036.0845 83.128598 19923.418 -2308.7284 0 1727000 -2308.8476 -2308.8476 45.577292 550.92991 -171.54113 -242.65689 -2308.8476 0 1727100 -2308.8492 -2308.8492 55.444532 44.084873 -72.602319 194.85104 -2308.8492 0 1727200 -2308.8492 -2308.8492 8.4834425 46.128798 -24.466503 3.7880329 -2308.8492 0 1727300 -2308.8493 -2308.8493 -2.5275024 -6.2794691 -1.4079688 0.10493055 -2308.8493 0 1727400 -2308.8493 -2308.8493 -0.070094842 1.6671634 -0.56196622 -1.3154817 -2308.8493 0 1727500 -2308.8493 -2308.8493 0.1018291 -0.13685525 0.89013045 -0.4477879 -2308.8493 0 1727600 -2308.8493 -2308.8493 -0.49775409 -0.71280143 -0.12587978 -0.65458107 -2308.8493 0 1727700 -2308.8493 -2308.8493 -0.019157979 -0.083825001 0.06787117 -0.041520106 -2308.8493 0 1727800 -2308.8493 -2308.8493 -0.0064116886 -0.0035494085 -0.0072455834 -0.0084400738 -2308.8493 0 1727900 -2308.8493 -2308.8493 -3.4572247e-05 -0.0003857562 0.00012750534 0.00015453411 -2308.8493 0 1727989 -2308.8493 -2308.8493 5.0414395e-08 2.499307e-07 -1.413452e-07 4.2657687e-08 -2308.8493 0 Loop time of 1.66957 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 = -2308.72844773 -2308.84925978 -2308.84925978 Force two-norm initial, final = 22.4194 3.31659e-09 Force max component initial, final = 21.5797 9.85354e-10 Final line search alpha, max atom move = 1 9.85354e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1963 | 1.1963 | 1.1963 | 0.0 | 71.65 Neigh | 0.27579 | 0.27579 | 0.27579 | 0.0 | 16.52 Comm | 0.065837 | 0.065837 | 0.065837 | 0.0 | 3.94 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.05 Other | | 0.1306 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 308 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727989 -2307.7953 -2307.7953 5202.9745 -1142.3826 99.94046 16651.366 -2307.7953 0 1728000 -2307.8639 -2307.8639 -831.69922 -204.66099 -1106.7363 -1183.7004 -2307.8639 0 1728100 -2307.8799 -2307.8799 64.131633 109.62115 67.860019 14.913731 -2307.8799 0 1728200 -2307.8806 -2307.8806 -11.767858 -6.1019561 -25.445018 -3.7565996 -2307.8806 0 1728300 -2307.8806 -2307.8806 2.7103479 1.7348024 17.082978 -10.686736 -2307.8806 0 1728400 -2307.8806 -2307.8806 0.047104157 0.45883769 -0.12631153 -0.19121369 -2307.8806 0 1728488 -2307.8806 -2307.8806 -0.0089224356 -0.010972308 -0.011971917 -0.0038230818 -2307.8806 0 Loop time of 0.869046 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.79528719 -2307.88059652 -2307.88059652 Force two-norm initial, final = 18.7498 2.41527e-05 Force max component initial, final = 18.044 1.29778e-05 Final line search alpha, max atom move = 1 1.29778e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55571 | 0.55571 | 0.55571 | 0.0 | 63.95 Neigh | 0.2154 | 0.2154 | 0.2154 | 0.0 | 24.79 Comm | 0.036431 | 0.036431 | 0.036431 | 0.0 | 4.19 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.05 Other | | 0.06095 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 240 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728488 -2307.0444 -2307.0444 4217.2865 -967.73279 132.4202 13487.172 -2307.0444 0 1728500 -2307.0898 -2307.0898 -90.864316 -249.7252 343.71242 -366.58017 -2307.0898 0 1728600 -2307.1007 -2307.1007 -161.57825 117.1626 -244.76725 -357.1301 -2307.1007 0 1728700 -2307.1009 -2307.1009 -123.14535 -89.140463 -215.16315 -65.132438 -2307.1009 0 1728800 -2307.101 -2307.101 1.8743573 1.1335592 -3.6895907 8.1791036 -2307.101 0 1728900 -2307.101 -2307.101 3.4210363 0.73016148 1.9763231 7.5566244 -2307.101 0 1729000 -2307.101 -2307.101 -0.034633988 0.083079165 -0.020071322 -0.16690981 -2307.101 0 1729100 -2307.101 -2307.101 0.027890506 0.11215812 0.17248697 -0.20097358 -2307.101 0 1729200 -2307.101 -2307.101 0.0063486145 -0.030229107 -0.076348768 0.12562372 -2307.101 0 1729300 -2307.101 -2307.101 0.00033977518 -0.0012045454 -0.010151605 0.012375476 -2307.101 0 1729340 -2307.101 -2307.101 -2.2805393e-05 -3.3431743e-05 3.7560014e-05 -7.2544451e-05 -2307.101 0 Loop time of 1.30643 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.04438842 -2307.10095849 -2307.10095849 Force two-norm initial, final = 15.1851 4.48307e-07 Force max component initial, final = 14.621 1.13545e-07 Final line search alpha, max atom move = 1 1.13545e-07 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94746 | 0.94746 | 0.94746 | 0.0 | 72.52 Neigh | 0.20389 | 0.20389 | 0.20389 | 0.0 | 15.61 Comm | 0.050941 | 0.050941 | 0.050941 | 0.0 | 3.90 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.06 Other | | 0.1032 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 227 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729340 -2306.4668 -2306.4668 3146.2938 -920.4755 16.712422 10342.644 -2306.4668 0 1729400 -2306.4996 -2306.4996 -191.64985 53.465739 22.558245 -650.97354 -2306.4996 0 1729500 -2306.5006 -2306.5006 14.541563 44.307101 -15.098865 14.416452 -2306.5006 0 1729600 -2306.5006 -2306.5006 19.572927 -0.22676035 29.645419 29.300124 -2306.5006 0 1729700 -2306.5006 -2306.5006 0.47629495 -0.89832695 0.18907911 2.1381327 -2306.5006 0 1729800 -2306.5006 -2306.5006 0.31089744 0.83364313 -0.12426806 0.22331727 -2306.5006 0 1729900 -2306.5006 -2306.5006 0.14052723 0.24776018 0.14246589 0.03135563 -2306.5006 0 1730000 -2306.5006 -2306.5006 0.017331772 0.023574649 0.031504816 -0.0030841492 -2306.5006 0 1730100 -2306.5006 -2306.5006 8.3776414e-05 -0.00056694598 -0.00028736495 0.0011056402 -2306.5006 0 1730200 -2306.5006 -2306.5006 3.7542987e-08 -2.1920196e-07 -4.1984071e-07 7.5167163e-07 -2306.5006 0 1730212 -2306.5006 -2306.5006 1.4649432e-08 7.7880309e-08 7.2897758e-08 -1.0682977e-07 -2306.5006 0 Loop time of 1.31491 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.46675233 -2306.50062541 -2306.50062541 Force two-norm initial, final = 11.6594 2.90336e-10 Force max component initial, final = 11.2158 1.15849e-10 Final line search alpha, max atom move = 1 1.15849e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97149 | 0.97149 | 0.97149 | 0.0 | 73.88 Neigh | 0.18619 | 0.18619 | 0.18619 | 0.0 | 14.16 Comm | 0.050357 | 0.050357 | 0.050357 | 0.0 | 3.83 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.06 Other | | 0.1059 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 208 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730212 -2306.0533 -2306.0533 2250.2495 -656.9627 66.034759 7341.6763 -2306.0533 0 1730300 -2306.0705 -2306.0705 124.8793 248.32068 -423.9193 550.23653 -2306.0705 0 1730400 -2306.0708 -2306.0708 -24.268995 17.185314 -53.630968 -36.361333 -2306.0708 0 1730500 -2306.0708 -2306.0708 -4.4094697 -8.3496791 -3.2970166 -1.5817135 -2306.0708 0 1730600 -2306.0708 -2306.0708 -4.5455491 2.3652775 2.6084956 -18.61042 -2306.0708 0 1730619 -2306.0708 -2306.0708 0.64022472 0.73039027 0.78746312 0.40282075 -2306.0708 0 Loop time of 0.726923 on 1 procs for 407 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.05331413 -2306.07079893 -2306.07079893 Force two-norm initial, final = 8.27897 0.00155705 Force max component initial, final = 7.9635 0.000854302 Final line search alpha, max atom move = 1 0.000854302 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45402 | 0.45402 | 0.45402 | 0.0 | 62.46 Neigh | 0.1915 | 0.1915 | 0.1915 | 0.0 | 26.34 Comm | 0.030902 | 0.030902 | 0.030902 | 0.0 | 4.25 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.05 Other | | 0.05006 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 214 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730619 -2305.7985 -2305.7985 1312.9904 -505.65311 -6.7708284 4451.3951 -2305.7985 0 1730700 -2305.8051 -2305.8051 -148.41647 -198.32712 -184.55722 -62.365059 -2305.8051 0 1730800 -2305.8051 -2305.8051 3.7452751 4.7390845 -4.4302404 10.926981 -2305.8051 0 1730900 -2305.8051 -2305.8051 -0.8434369 -1.2308714 -1.3268345 0.02739517 -2305.8051 0 1731000 -2305.8051 -2305.8051 0.022452291 0.082896959 0.48185363 -0.49739372 -2305.8051 0 1731100 -2305.8051 -2305.8051 -0.0057702813 -0.011727954 0.0041511055 -0.0097339958 -2305.8051 0 1731126 -2305.8051 -2305.8051 0.0042988667 0.01490045 -0.016544502 0.014540652 -2305.8051 0 Loop time of 0.817126 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.79851361 -2305.8051409 -2305.8051409 Force two-norm initial, final = 5.03361 2.89477e-05 Force max component initial, final = 4.82932 1.79509e-05 Final line search alpha, max atom move = 1 1.79509e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5641 | 0.5641 | 0.5641 | 0.0 | 69.04 Neigh | 0.15728 | 0.15728 | 0.15728 | 0.0 | 19.25 Comm | 0.033027 | 0.033027 | 0.033027 | 0.0 | 4.04 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.05 Other | | 0.06218 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 174 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731126 -2305.6996 -2305.6996 582.26721 -74.575229 8.1935593 1813.1833 -2305.6996 0 1731200 -2305.7006 -2305.7006 12.695768 22.00226 1.1993803 14.885664 -2305.7006 0 1731300 -2305.7006 -2305.7006 -1.9349923 2.8595786 -2.1017066 -6.5628489 -2305.7006 0 1731400 -2305.7006 -2305.7006 -2.7174545 -6.7100065 -2.2125247 0.77016774 -2305.7006 0 1731500 -2305.7006 -2305.7006 -0.18370233 -0.56258317 -0.2035723 0.21504848 -2305.7006 0 1731597 -2305.7006 -2305.7006 0.0069365332 0.0079127391 -0.0046858617 0.017582722 -2305.7006 0 Loop time of 0.712197 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.69956268 -2305.70063801 -2305.70063801 Force two-norm initial, final = 2.03577 3.19218e-05 Force max component initial, final = 1.96735 1.90777e-05 Final line search alpha, max atom move = 1 1.90777e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51702 | 0.51702 | 0.51702 | 0.0 | 72.60 Neigh | 0.10836 | 0.10836 | 0.10836 | 0.0 | 15.22 Comm | 0.028409 | 0.028409 | 0.028409 | 0.0 | 3.99 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.06 Other | | 0.0579 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731597 -2305.7538 -2305.7538 -187.2276 154.27044 71.838172 -787.79141 -2305.7538 0 1731600 -2305.7538 -2305.7538 -224.3948 -872.41607 -489.79235 689.02401 -2305.7538 0 1731700 -2305.754 -2305.754 -4.5999499 -35.494702 24.889972 -3.1951198 -2305.754 0 1731800 -2305.754 -2305.754 -0.0069706096 -0.75408908 -0.13663864 0.86981589 -2305.754 0 1731900 -2305.754 -2305.754 -0.674079 -0.5375785 -1.5175477 0.032889189 -2305.754 0 1732000 -2305.754 -2305.754 0.024039048 0.11557727 0.070573536 -0.11403366 -2305.754 0 1732029 -2305.754 -2305.754 -0.095373152 -0.17332384 -0.025874637 -0.086920974 -2305.754 0 Loop time of 0.649788 on 1 procs for 432 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.75379895 -2305.75404936 -2305.75404936 Force two-norm initial, final = 0.909932 0.000306271 Force max component initial, final = 0.854814 0.000188065 Final line search alpha, max atom move = 1 0.000188065 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4745 | 0.4745 | 0.4745 | 0.0 | 73.02 Neigh | 0.095822 | 0.095822 | 0.095822 | 0.0 | 14.75 Comm | 0.025729 | 0.025729 | 0.025729 | 0.0 | 3.96 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.05 Other | | 0.05329 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59502 ave 59502 max 59502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59502 Ave neighs/atom = 512.948 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732029 -2305.9622 -2305.9622 -1024.8534 295.42581 9.8284951 -3379.8145 -2305.9622 0 1732100 -2305.9661 -2305.9661 -41.703731 -28.536836 31.801598 -128.37595 -2305.9661 0 1732200 -2305.9663 -2305.9663 0.60099836 4.5120054 3.7905659 -6.4995762 -2305.9663 0 1732300 -2305.9663 -2305.9663 -1.1083804 -0.098589051 -1.6363687 -1.5901834 -2305.9663 0 1732400 -2305.9663 -2305.9663 0.0085907322 0.052663426 0.0010775949 -0.027968824 -2305.9663 0 1732500 -2305.9663 -2305.9663 -0.04176886 0.015315425 -0.018715735 -0.12190627 -2305.9663 0 1732600 -2305.9663 -2305.9663 0.0020065532 0.0028784215 0.0019994623 0.0011417759 -2305.9663 0 1732700 -2305.9663 -2305.9663 -4.7327743e-05 4.2417699e-05 -0.00035453545 0.00017013452 -2305.9663 0 1732800 -2305.9663 -2305.9663 1.1016652e-06 -1.0282865e-05 1.1963386e-05 1.6244744e-06 -2305.9663 0 1732808 -2305.9663 -2305.9663 1.2224243e-07 1.6014618e-07 1.5911259e-07 4.7468509e-08 -2305.9663 0 Loop time of 1.11744 on 1 procs for 779 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.96216949 -2305.96628149 -2305.96628149 Force two-norm initial, final = 3.81572 3.96637e-10 Force max component initial, final = 3.66728 1.73751e-10 Final line search alpha, max atom move = 1 1.73751e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85166 | 0.85166 | 0.85166 | 0.0 | 76.21 Neigh | 0.12825 | 0.12825 | 0.12825 | 0.0 | 11.48 Comm | 0.042468 | 0.042468 | 0.042468 | 0.0 | 3.80 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.06 Other | | 0.09423 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 144 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 : 1732808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732808 -2306.3277 -2306.3277 -1903.0551 486.64818 -111.74152 -6084.0719 -2306.3277 0 1732900 -2306.3404 -2306.3404 227.90102 668.28541 -37.513895 52.931539 -2306.3404 0 1733000 -2306.3406 -2306.3406 16.321343 -44.605446 111.81883 -18.249358 -2306.3406 0 1733100 -2306.3406 -2306.3406 4.7847594 10.390539 3.533981 0.42975815 -2306.3406 0 1733200 -2306.3406 -2306.3406 0.17623674 -0.39455716 0.20721272 0.71605465 -2306.3406 0 1733300 -2306.3406 -2306.3406 0.20490236 0.30110122 0.17336305 0.14024283 -2306.3406 0 1733400 -2306.3406 -2306.3406 0.071118918 0.051416547 0.13134531 0.0305949 -2306.3406 0 1733500 -2306.3406 -2306.3406 0.087028308 0.16086241 0.046775823 0.053446689 -2306.3406 0 1733551 -2306.3406 -2306.3406 0.031972076 0.036750934 0.041228413 0.01793688 -2306.3406 0 Loop time of 1.11476 on 1 procs for 743 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.32767309 -2306.34059211 -2306.34059211 Force two-norm initial, final = 6.85015 6.46772e-05 Force max component initial, final = 6.60094 4.47243e-05 Final line search alpha, max atom move = 1 4.47243e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8133 | 0.8133 | 0.8133 | 0.0 | 72.96 Neigh | 0.16694 | 0.16694 | 0.16694 | 0.0 | 14.98 Comm | 0.04367 | 0.04367 | 0.04367 | 0.0 | 3.92 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.06 Other | | 0.09007 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 188 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733551 -2306.8566 -2306.8566 -2606.5616 736.43222 -54.079517 -8502.0376 -2306.8566 0 1733600 -2306.8815 -2306.8815 -112.50811 199.29413 -377.18866 -159.6298 -2306.8815 0 1733700 -2306.8827 -2306.8827 -29.986078 -63.74635 7.4135079 -33.625391 -2306.8827 0 1733800 -2306.8827 -2306.8827 1.2634909 1.4152676 1.7818895 0.59331569 -2306.8827 0 1733900 -2306.8827 -2306.8827 -17.430306 -13.746589 -15.726069 -22.81826 -2306.8827 0 1734000 -2306.8827 -2306.8827 1.6220326 -0.33633321 2.0102172 3.1922138 -2306.8827 0 1734100 -2306.8827 -2306.8827 0.0076821358 0.021244259 -0.0085488596 0.010351008 -2306.8827 0 1734200 -2306.8827 -2306.8827 0.0043713011 -0.00071002253 0.0083512329 0.0054726929 -2306.8827 0 1734300 -2306.8827 -2306.8827 0.00021004587 -0.00075522003 -3.2966177e-05 0.0014183238 -2306.8827 0 1734400 -2306.8827 -2306.8827 2.9633705e-08 7.6421752e-09 1.0037873e-07 -1.9119788e-08 -2306.8827 0 1734402 -2306.8827 -2306.8827 3.1544929e-07 -4.3373681e-07 1.5687675e-07 1.2232079e-06 -2306.8827 0 Loop time of 1.28238 on 1 procs for 851 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.85660731 -2306.88274327 -2306.88274327 Force two-norm initial, final = 9.58405 1.42504e-09 Force max component initial, final = 9.22279 1.3269e-09 Final line search alpha, max atom move = 1 1.3269e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.931 | 0.931 | 0.931 | 0.0 | 72.60 Neigh | 0.19712 | 0.19712 | 0.19712 | 0.0 | 15.37 Comm | 0.050397 | 0.050397 | 0.050397 | 0.0 | 3.93 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.06 Other | | 0.1029 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59430 ave 59430 max 59430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59430 Ave neighs/atom = 512.328 Neighbor list builds = 222 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734402 -2307.5566 -2307.5566 -3433.8186 831.11246 -86.946572 -11045.622 -2307.5566 0 1734500 -2307.6004 -2307.6004 -116.12138 -205.22612 -114.5093 -28.628697 -2307.6004 0 1734600 -2307.6012 -2307.6012 20.586451 -13.514123 26.810801 48.462675 -2307.6012 0 1734700 -2307.6012 -2307.6012 -2.1339597 -2.6227637 -1.9990265 -1.780089 -2307.6012 0 1734800 -2307.6012 -2307.6012 2.9383522 2.1626647 1.9190817 4.7333102 -2307.6012 0 1734900 -2307.6012 -2307.6012 1.0102185 0.94609746 0.64391184 1.4406462 -2307.6012 0 1735000 -2307.6012 -2307.6012 0.26535286 -0.078357175 0.39755336 0.4768624 -2307.6012 0 1735100 -2307.6012 -2307.6012 0.050309109 -0.11631323 0.062174682 0.20506587 -2307.6012 0 1735200 -2307.6012 -2307.6012 0.038443195 0.006835729 0.025153145 0.08334071 -2307.6012 0 1735300 -2307.6012 -2307.6012 0.00045521128 0.00074236317 -0.0022476883 0.002870959 -2307.6012 0 1735400 -2307.6012 -2307.6012 3.0040274e-05 8.5927069e-06 2.1796237e-05 5.9731878e-05 -2307.6012 0 1735424 -2307.6012 -2307.6012 4.0852538e-06 1.3028966e-05 4.7989727e-07 -1.253102e-06 -2307.6012 0 Loop time of 1.50256 on 1 procs for 1022 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.55656676 -2307.60119241 -2307.60119241 Force two-norm initial, final = 12.4372 3.58856e-08 Force max component initial, final = 11.9792 1.41255e-08 Final line search alpha, max atom move = 1 1.41255e-08 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1191 | 1.1191 | 1.1191 | 0.0 | 74.48 Neigh | 0.20077 | 0.20077 | 0.20077 | 0.0 | 13.36 Comm | 0.057865 | 0.057865 | 0.057865 | 0.0 | 3.85 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.06 Other | | 0.1237 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 224 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735424 -2308.4369 -2308.4369 -4283.4896 862.47515 -173.83531 -13539.109 -2308.4369 0 1735500 -2308.5035 -2308.5035 -255.09632 -415.66642 -4.5603059 -345.06224 -2308.5035 0 1735600 -2308.5051 -2308.5051 -88.969021 -102.80408 132.54829 -296.65127 -2308.5051 0 1735700 -2308.5052 -2308.5052 -3.5157019 -5.4014463 -2.5226654 -2.622994 -2308.5052 0 1735800 -2308.5052 -2308.5052 -1.3422696 22.983087 -18.414473 -8.5954229 -2308.5052 0 1735900 -2308.5052 -2308.5052 0.068611029 -3.5719422 4.7543834 -0.97660805 -2308.5052 0 1736000 -2308.5052 -2308.5052 0.51176472 1.6823266 0.58016521 -0.72719763 -2308.5052 0 1736100 -2308.5052 -2308.5052 0.20160019 -0.37386203 0.73891477 0.23974782 -2308.5052 0 1736200 -2308.5052 -2308.5052 0.049843276 0.41112686 -0.085808159 -0.17578887 -2308.5052 0 1736300 -2308.5052 -2308.5052 -0.061921922 -0.038807482 -0.085247352 -0.061710933 -2308.5052 0 1736400 -2308.5052 -2308.5052 -0.0055051204 0.018228747 -0.023377027 -0.011367081 -2308.5052 0 1736500 -2308.5052 -2308.5052 0.0011688752 -0.00052836299 0.0024477425 0.001587246 -2308.5052 0 1736506 -2308.5052 -2308.5052 0.0041250485 0.0042368834 0.0035911998 0.0045470624 -2308.5052 0 Loop time of 1.58444 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.43690222 -2308.50519148 -2308.50519148 Force two-norm initial, final = 15.2342 8.04485e-06 Force max component initial, final = 14.679 4.92986e-06 Final line search alpha, max atom move = 1 4.92986e-06 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1836 | 1.1836 | 1.1836 | 0.0 | 74.70 Neigh | 0.20789 | 0.20789 | 0.20789 | 0.0 | 13.12 Comm | 0.06098 | 0.06098 | 0.06098 | 0.0 | 3.85 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.06 Other | | 0.1308 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 234 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736506 -2309.5077 -2309.5077 -5016.1409 851.84246 -39.873933 -15860.391 -2309.5077 0 1736600 -2309.6033 -2309.6033 118.58149 -0.25598846 270.45393 85.546521 -2309.6033 0 1736700 -2309.6041 -2309.6041 -8.4605868 24.233571 93.14819 -142.76352 -2309.6041 0 1736800 -2309.6042 -2309.6042 -7.1032299 -6.5873575 -15.974608 1.2522756 -2309.6042 0 1736900 -2309.6042 -2309.6042 -3.1538198 -4.2050101 0.097382873 -5.353832 -2309.6042 0 1737000 -2309.6042 -2309.6042 0.0089255706 -0.01637231 -0.037419806 0.080568827 -2309.6042 0 1737041 -2309.6042 -2309.6042 -0.0067789913 0.041963424 -0.041680021 -0.020620378 -2309.6042 0 Loop time of 0.884589 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.50768488 -2309.60416981 -2309.60416981 Force two-norm initial, final = 17.8444 8.88266e-05 Force max component initial, final = 17.1892 4.54567e-05 Final line search alpha, max atom move = 1 4.54567e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58626 | 0.58626 | 0.58626 | 0.0 | 66.27 Neigh | 0.19485 | 0.19485 | 0.19485 | 0.0 | 22.03 Comm | 0.03695 | 0.03695 | 0.03695 | 0.0 | 4.18 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.05 Other | | 0.06598 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59502 ave 59502 max 59502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59502 Ave neighs/atom = 512.948 Neighbor list builds = 218 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737041 -2310.777 -2310.777 -5740.1458 790.66159 84.638153 -18095.737 -2310.777 0 1737100 -2310.9025 -2310.9025 300.58054 -143.57456 411.90832 633.40785 -2310.9025 0 1737200 -2310.9059 -2310.9059 -6.5835425 -18.645938 -0.59275617 -0.5119335 -2310.9059 0 1737300 -2310.906 -2310.906 -6.8919658 -1.6308289 -6.3519484 -12.69312 -2310.906 0 1737400 -2310.906 -2310.906 -2.2984047 -3.1705485 -2.2842956 -1.44037 -2310.906 0 1737500 -2310.906 -2310.906 -1.1027388 -0.022345463 -1.3539248 -1.9319463 -2310.906 0 1737600 -2310.906 -2310.906 0.48979658 1.3922676 0.24127582 -0.16415368 -2310.906 0 1737700 -2310.906 -2310.906 -0.045168733 0.17841574 -0.39531156 0.081389621 -2310.906 0 1737800 -2310.906 -2310.906 -0.00011824414 0.10923973 -0.17506891 0.06547444 -2310.906 0 1737900 -2310.906 -2310.906 0.00063452932 0.00048840552 0.00030765447 0.001107528 -2310.906 0 1738000 -2310.906 -2310.906 0.00043996649 5.3536997e-05 0.00041314349 0.00085321898 -2310.906 0 1738080 -2310.906 -2310.906 2.4706365e-05 1.5951404e-05 3.0947007e-05 2.7220684e-05 -2310.906 0 Loop time of 1.55982 on 1 procs for 1039 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.77695536 -2310.90599479 -2310.90599479 Force two-norm initial, final = 20.36 4.80526e-08 Force max component initial, final = 19.6031 3.35099e-08 Final line search alpha, max atom move = 1 3.35099e-08 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1354 | 1.1354 | 1.1354 | 0.0 | 72.79 Neigh | 0.23408 | 0.23408 | 0.23408 | 0.0 | 15.01 Comm | 0.061967 | 0.061967 | 0.061967 | 0.0 | 3.97 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.06 Other | | 0.1273 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 262 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738080 -2312.2475 -2312.2475 -6653.4403 371.99619 73.983804 -20406.301 -2312.2475 0 1738100 -2312.3869 -2312.3869 720.68318 1120.7208 -524.9866 1566.3154 -2312.3869 0 1738200 -2312.4129 -2312.4129 -199.2863 -166.64617 -126.60517 -304.60756 -2312.4129 0 1738300 -2312.4131 -2312.4131 -37.521732 -89.599822 -6.6318362 -16.333536 -2312.4131 0 1738400 -2312.4132 -2312.4132 9.3750751 13.376316 22.000146 -7.2512375 -2312.4132 0 1738500 -2312.4132 -2312.4132 1.7197367 1.2804331 1.9941633 1.8846138 -2312.4132 0 1738600 -2312.4132 -2312.4132 0.17942233 -0.024447992 0.015045751 0.54766922 -2312.4132 0 1738700 -2312.4132 -2312.4132 0.06420355 -0.036498114 0.17179559 0.057313174 -2312.4132 0 1738800 -2312.4132 -2312.4132 -0.0020820763 0.0059305304 -0.005079181 -0.0070975782 -2312.4132 0 1738900 -2312.4132 -2312.4132 0.0064435691 0.010276224 0.012680364 -0.0036258806 -2312.4132 0 1738919 -2312.4132 -2312.4132 0.00024954141 -8.060686e-05 0.00063834253 0.00019088856 -2312.4132 0 Loop time of 1.2798 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.24751512 -2312.41317316 -2312.41317316 Force two-norm initial, final = 22.9353 1.05015e-06 Force max component initial, final = 22.095 6.90821e-07 Final line search alpha, max atom move = 1 6.90821e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90885 | 0.90885 | 0.90885 | 0.0 | 71.02 Neigh | 0.21523 | 0.21523 | 0.21523 | 0.0 | 16.82 Comm | 0.051951 | 0.051951 | 0.051951 | 0.0 | 4.06 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.06 Other | | 0.1029 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 244 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738919 -2313.9118 -2313.9118 -7274.8392 7.4702028 180.09797 -22012.086 -2313.9118 0 1739000 -2314.1067 -2314.1067 858.85413 -286.30139 1067.1939 1795.6699 -2314.1067 0 1739100 -2314.1104 -2314.1104 -41.793006 -200.28608 38.846359 36.060699 -2314.1104 0 1739200 -2314.1104 -2314.1104 -89.465156 -188.11479 -200.85141 120.57073 -2314.1104 0 1739300 -2314.1105 -2314.1105 -2.7038402 6.1789255 -0.1814957 -14.10895 -2314.1105 0 1739400 -2314.1105 -2314.1105 0.66963536 0.77123674 0.78294487 0.45472447 -2314.1105 0 1739500 -2314.1105 -2314.1105 -0.47634804 -1.5159731 0.16311088 -0.076181939 -2314.1105 0 1739600 -2314.1105 -2314.1105 0.14619107 0.23603264 0.097338496 0.10520206 -2314.1105 0 1739700 -2314.1105 -2314.1105 9.2385285e-05 -0.0013206474 -0.00099753888 0.0025953421 -2314.1105 0 1739800 -2314.1105 -2314.1105 0.00017646143 0.00020133739 0.0001755315 0.00015251541 -2314.1105 0 1739853 -2314.1105 -2314.1105 3.7858011e-07 5.9734992e-07 -5.0983043e-07 1.0482208e-06 -2314.1105 0 Loop time of 1.4196 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.91176858 -2314.11046713 -2314.11046713 Force two-norm initial, final = 24.7593 1.84159e-09 Force max component initial, final = 23.8202 1.13437e-09 Final line search alpha, max atom move = 1 1.13437e-09 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0127 | 1.0127 | 1.0127 | 0.0 | 71.34 Neigh | 0.23612 | 0.23612 | 0.23612 | 0.0 | 16.63 Comm | 0.056525 | 0.056525 | 0.056525 | 0.0 | 3.98 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.06 Other | | 0.1133 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 264 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739853 -2315.7305 -2315.7305 -7793.6249 -695.28999 415.44029 -23101.025 -2315.7305 0 1739900 -2315.9449 -2315.9449 598.44333 805.89533 -682.4885 1671.9231 -2315.9449 0 1740000 -2315.9548 -2315.9548 -109.87151 -165.54423 -159.40978 -4.6605143 -2315.9548 0 1740100 -2315.9554 -2315.9554 53.641329 79.401953 47.106081 34.415952 -2315.9554 0 1740200 -2315.9554 -2315.9554 -9.6064218 -26.283436 -12.889678 10.353848 -2315.9554 0 1740300 -2315.9554 -2315.9554 3.9735067 2.6851023 4.5816273 4.6537905 -2315.9554 0 1740400 -2315.9554 -2315.9554 -3.1923357 -3.9541068 -2.7902671 -2.8326331 -2315.9554 0 1740500 -2315.9554 -2315.9554 0.043570736 0.20808137 0.04680345 -0.12417261 -2315.9554 0 1740600 -2315.9554 -2315.9554 0.15394925 0.36168214 0.023025582 0.077140019 -2315.9554 0 1740631 -2315.9554 -2315.9554 -0.24036849 0.075477798 -0.39766435 -0.39891891 -2315.9554 0 Loop time of 1.2129 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.73048738 -2315.95539285 -2315.95539285 Force two-norm initial, final = 26.0129 0.000636539 Force max component initial, final = 24.9836 0.000431455 Final line search alpha, max atom move = 1 0.000431455 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84567 | 0.84567 | 0.84567 | 0.0 | 69.72 Neigh | 0.22263 | 0.22263 | 0.22263 | 0.0 | 18.36 Comm | 0.049171 | 0.049171 | 0.049171 | 0.0 | 4.05 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.05 Other | | 0.09459 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 251 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740631 -2317.6311 -2317.6311 -7915.8713 -1531.67 885.5698 -23101.514 -2317.6311 0 1740700 -2317.8547 -2317.8547 -601.09088 385.68087 -1351.0826 -837.87094 -2317.8547 0 1740800 -2317.8597 -2317.8597 -30.254059 51.245108 -102.10198 -39.905301 -2317.8597 0 1740900 -2317.8597 -2317.8597 -9.5550254 -32.345359 8.1056046 -4.4253218 -2317.8597 0 1741000 -2317.8598 -2317.8598 -2.5394301 -19.3684 23.449578 -11.699468 -2317.8598 0 1741100 -2317.8598 -2317.8598 -0.23879349 -1.2540293 -3.1155911 3.6532399 -2317.8598 0 1741200 -2317.8598 -2317.8598 0.11328317 0.2159204 0.068570914 0.055358199 -2317.8598 0 1741239 -2317.8598 -2317.8598 0.40934027 0.35510851 0.16950054 0.70341175 -2317.8598 0 Loop time of 1.04778 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.6311314 -2317.85977473 -2317.85977473 Force two-norm initial, final = 26.089 0.000906025 Force max component initial, final = 24.9684 0.000760326 Final line search alpha, max atom move = 1 0.000760326 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66266 | 0.66266 | 0.66266 | 0.0 | 63.24 Neigh | 0.2656 | 0.2656 | 0.2656 | 0.0 | 25.35 Comm | 0.044501 | 0.044501 | 0.044501 | 0.0 | 4.25 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.05 Other | | 0.07437 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 300 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741239 -2319.4692 -2319.4692 -7564.0551 -2657.1346 1521.0491 -21556.08 -2319.4692 0 1741300 -2319.6632 -2319.6632 -166.39464 -38.103751 -678.58353 217.50337 -2319.6632 0 1741400 -2319.6705 -2319.6705 148.74422 125.2218 320.81442 0.19644052 -2319.6705 0 1741500 -2319.6706 -2319.6706 83.09934 170.66021 58.881187 19.756623 -2319.6706 0 1741600 -2319.6706 -2319.6706 2.2508512 3.5942615 -3.0393272 6.1976194 -2319.6706 0 1741700 -2319.6706 -2319.6706 4.1397519 0.3163178 7.2860899 4.816848 -2319.6706 0 1741800 -2319.6706 -2319.6706 0.43738631 0.19716201 1.0119013 0.10309564 -2319.6706 0 1741900 -2319.6706 -2319.6706 -0.31848341 -0.40814981 -0.11514633 -0.43215409 -2319.6706 0 1742000 -2319.6706 -2319.6706 -0.039712165 -0.045049803 -0.039033825 -0.035052869 -2319.6706 0 1742100 -2319.6706 -2319.6706 -8.8961399e-05 -0.0001427953 -6.3172064e-05 -6.091683e-05 -2319.6706 0 1742140 -2319.6706 -2319.6706 -8.8341122e-07 -1.4992123e-06 -7.6920073e-07 -3.8182059e-07 -2319.6706 0 Loop time of 1.39806 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.46920518 -2319.67063848 -2319.67063848 Force two-norm initial, final = 24.5168 8.59804e-09 Force max component initial, final = 23.284 1.84814e-09 Final line search alpha, max atom move = 1 1.84814e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98168 | 0.98168 | 0.98168 | 0.0 | 70.22 Neigh | 0.25 | 0.25 | 0.25 | 0.0 | 17.88 Comm | 0.056268 | 0.056268 | 0.056268 | 0.0 | 4.02 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.05 Other | | 0.1092 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 282 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742140 -2321.0418 -2321.0418 -6354.0037 -3821.0624 2504.3612 -17745.31 -2321.0418 0 1742200 -2321.1736 -2321.1736 320.56302 600.43643 78.020616 283.23202 -2321.1736 0 1742300 -2321.1793 -2321.1793 54.356583 28.9231 132.53035 1.6162983 -2321.1793 0 1742400 -2321.1793 -2321.1793 14.168334 11.647647 38.798721 -7.9413673 -2321.1793 0 1742500 -2321.1793 -2321.1793 -1.3742996 -2.2873673 3.4661716 -5.301703 -2321.1793 0 1742600 -2321.1793 -2321.1793 -0.32694593 8.1855583 -9.2804595 0.11406342 -2321.1793 0 1742700 -2321.1793 -2321.1793 1.6208702 2.1607111 1.5265634 1.1753361 -2321.1793 0 1742724 -2321.1793 -2321.1793 0.11903068 -0.40316504 -0.28878711 1.0490442 -2321.1793 0 Loop time of 1.00257 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.04177161 -2321.17934751 -2321.17934751 Force two-norm initial, final = 20.6185 0.00149811 Force max component initial, final = 19.1573 0.00113264 Final line search alpha, max atom move = 1 0.00113264 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63808 | 0.63808 | 0.63808 | 0.0 | 63.64 Neigh | 0.24982 | 0.24982 | 0.24982 | 0.0 | 24.92 Comm | 0.042702 | 0.042702 | 0.042702 | 0.0 | 4.26 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.04 Other | | 0.0714 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 282 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742724 -2322.1127 -2322.1127 -4446.7926 -4996.2768 3664.7658 -12008.867 -2322.1127 0 1742800 -2322.1713 -2322.1713 -64.991029 -4.3380439 -18.783593 -171.85145 -2322.1713 0 1742900 -2322.1733 -2322.1733 -17.046272 -5.4473498 -49.949183 4.2577165 -2322.1733 0 1743000 -2322.1733 -2322.1733 -11.721602 -8.8977411 -14.029166 -12.237898 -2322.1733 0 1743100 -2322.1733 -2322.1733 1.9345916 1.8337429 0.86063534 3.1093967 -2322.1733 0 1743200 -2322.1733 -2322.1733 0.93636074 0.44780602 1.5124726 0.84880363 -2322.1733 0 1743300 -2322.1733 -2322.1733 0.33510483 0.0051305585 0.25532345 0.74486049 -2322.1733 0 1743400 -2322.1733 -2322.1733 0.066571139 -0.014314515 0.01538716 0.19864077 -2322.1733 0 1743450 -2322.1733 -2322.1733 -0.034268331 0.14843017 -0.27140314 0.020167976 -2322.1733 0 Loop time of 1.10632 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.11270677 -2322.17333006 -2322.17333006 Force two-norm initial, final = 15.0971 0.000368126 Force max component initial, final = 12.9588 0.000292731 Final line search alpha, max atom move = 1 0.000292731 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79221 | 0.79221 | 0.79221 | 0.0 | 71.61 Neigh | 0.1796 | 0.1796 | 0.1796 | 0.0 | 16.23 Comm | 0.044456 | 0.044456 | 0.044456 | 0.0 | 4.02 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.06 Other | | 0.08927 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 202 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 : 1743450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743450 -2322.5304 -2322.5304 -1804.1895 -5578.7676 4685.7366 -4519.5376 -2322.5304 0 1743500 -2322.5392 -2322.5392 140.73305 -346.30364 553.90415 214.59865 -2322.5392 0 1743600 -2322.5397 -2322.5397 -33.056327 -49.279 -95.392579 45.502598 -2322.5397 0 1743700 -2322.5397 -2322.5397 3.2183802 5.4476953 4.0561473 0.15129794 -2322.5397 0 1743800 -2322.5397 -2322.5397 -0.47910264 -0.47671221 -0.32070517 -0.63989055 -2322.5397 0 1743900 -2322.5397 -2322.5397 -0.9602163 -0.52472061 -0.91767091 -1.4382574 -2322.5397 0 1743936 -2322.5397 -2322.5397 -0.24719998 -0.17539845 -0.55664068 -0.009560824 -2322.5397 0 Loop time of 0.807177 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 = -2322.5304192 -2322.53968994 -2322.53968994 Force two-norm initial, final = 9.36454 0.000711031 Force max component initial, final = 6.01834 0.000600294 Final line search alpha, max atom move = 1 0.000600294 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53127 | 0.53127 | 0.53127 | 0.0 | 65.82 Neigh | 0.18102 | 0.18102 | 0.18102 | 0.0 | 22.43 Comm | 0.034262 | 0.034262 | 0.034262 | 0.0 | 4.24 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.05 Other | | 0.0601 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 204 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743936 -2322.3219 -2322.3219 949.04298 -5468.5726 5566.7434 2748.9581 -2322.3219 0 1744000 -2322.3262 -2322.3262 -82.305896 -79.443317 -38.858537 -128.61583 -2322.3262 0 1744100 -2322.3264 -2322.3264 3.54085 2.3419638 5.5864793 2.6941069 -2322.3264 0 1744200 -2322.3264 -2322.3264 -3.7169216 -4.8977193 -3.0974752 -3.1555703 -2322.3264 0 1744300 -2322.3264 -2322.3264 0.28648421 0.37270113 0.05669156 0.43005992 -2322.3264 0 1744400 -2322.3264 -2322.3264 -0.054483468 -0.024798177 0.010428808 -0.14908104 -2322.3264 0 1744500 -2322.3264 -2322.3264 -0.042107286 -0.031617116 -0.15343018 0.05872544 -2322.3264 0 1744600 -2322.3264 -2322.3264 -0.015757542 0.042441812 -0.046046724 -0.043667713 -2322.3264 0 1744697 -2322.3264 -2322.3264 -1.3489974e-05 -3.1090873e-05 -3.3095664e-05 2.3716615e-05 -2322.3264 0 Loop time of 1.08772 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.32187566 -2322.32635541 -2322.32635541 Force two-norm initial, final = 8.97207 5.68297e-08 Force max component initial, final = 6.00472 3.56932e-08 Final line search alpha, max atom move = 1 3.56932e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83942 | 0.83942 | 0.83942 | 0.0 | 77.17 Neigh | 0.11347 | 0.11347 | 0.11347 | 0.0 | 10.43 Comm | 0.041031 | 0.041031 | 0.041031 | 0.0 | 3.77 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.06 Other | | 0.09306 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59922 ave 59922 max 59922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59922 Ave neighs/atom = 516.569 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744697 -2322.8059 -2322.8059 -2235.5378 -404.01783 -370.80766 -5931.788 -2322.8059 0 1744700 -2322.808 -2322.808 918.48171 -2291.159 -2499.6341 7546.2382 -2322.808 0 1744800 -2322.8203 -2322.8203 -80.980301 -125.97324 -88.420697 -28.546965 -2322.8203 0 1744900 -2322.8205 -2322.8205 -15.030651 -17.232106 -27.414544 -0.4453014 -2322.8205 0 1745000 -2322.8205 -2322.8205 -2.7360222 1.3598634 -9.2405945 -0.32733537 -2322.8205 0 1745100 -2322.8205 -2322.8205 0.41287881 -1.7952001 3.7234388 -0.6896023 -2322.8205 0 1745200 -2322.8205 -2322.8205 -0.1781942 -0.21134647 -0.20199237 -0.12124377 -2322.8205 0 1745300 -2322.8205 -2322.8205 -0.0037250349 -0.015197404 -0.073923564 0.077945864 -2322.8205 0 1745400 -2322.8205 -2322.8205 -0.32215169 0.048488229 -0.49391146 -0.52103185 -2322.8205 0 1745500 -2322.8205 -2322.8205 -0.0025808371 -0.0043929599 -0.0012118737 -0.0021376776 -2322.8205 0 1745600 -2322.8205 -2322.8205 -1.5314766e-06 -8.1031069e-06 -3.3834523e-06 6.8921294e-06 -2322.8205 0 1745628 -2322.8205 -2322.8205 -7.6303371e-06 1.5973218e-05 -3.6635274e-07 -3.8497877e-05 -2322.8205 0 Loop time of 1.35857 on 1 procs for 931 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.80585586 -2322.82051534 -2322.82051534 Force two-norm initial, final = 6.72515 4.70476e-08 Force max component initial, final = 6.39886 4.15309e-08 Final line search alpha, max atom move = 1 4.15309e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 75.54 Neigh | 0.16534 | 0.16534 | 0.16534 | 0.0 | 12.17 Comm | 0.052085 | 0.052085 | 0.052085 | 0.0 | 3.83 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.06 Other | | 0.1139 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 186 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745628 -2322.2663 -2322.2663 2571.1419 -5310.9156 6229.7153 6794.6261 -2322.2663 0 1745700 -2322.2851 -2322.2851 -137.60247 118.1226 14.428572 -545.35858 -2322.2851 0 1745800 -2322.2854 -2322.2854 -101.74537 -179.27822 -73.807866 -52.150019 -2322.2854 0 1745900 -2322.2855 -2322.2855 -9.5748154 -17.848325 -4.2810124 -6.5951084 -2322.2855 0 1746000 -2322.2855 -2322.2855 -0.68717494 -0.8252803 -1.1978332 -0.038411322 -2322.2855 0 1746100 -2322.2855 -2322.2855 0.049459733 0.046887391 0.14225535 -0.040763537 -2322.2855 0 1746200 -2322.2855 -2322.2855 0.0032008635 -0.087173258 -0.0076556762 0.10443152 -2322.2855 0 1746300 -2322.2855 -2322.2855 -0.001764409 0.0037700262 -0.0044626016 -0.0046006516 -2322.2855 0 1746400 -2322.2855 -2322.2855 2.4396163e-05 2.3500876e-05 2.5168325e-05 2.451929e-05 -2322.2855 0 1746500 -2322.2855 -2322.2855 2.5260207e-09 -9.8806874e-08 8.2464782e-08 2.3920154e-08 -2322.2855 0 1746505 -2322.2855 -2322.2855 -4.9598538e-08 1.8018777e-08 5.9088711e-08 -2.259031e-07 -2322.2855 0 Loop time of 1.31624 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.26625081 -2322.28547174 -2322.28547174 Force two-norm initial, final = 11.6996 3.35465e-10 Force max component initial, final = 7.32865 2.43647e-10 Final line search alpha, max atom move = 1 2.43647e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96763 | 0.96763 | 0.96763 | 0.0 | 73.51 Neigh | 0.19052 | 0.19052 | 0.19052 | 0.0 | 14.47 Comm | 0.050736 | 0.050736 | 0.050736 | 0.0 | 3.85 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.06 Other | | 0.1064 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 212 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746505 -2321.4852 -2321.4852 3883.2497 -4404.9816 5997.0344 10057.696 -2321.4852 0 1746600 -2321.5228 -2321.5228 -90.761199 -249.39058 -32.990218 10.097205 -2321.5228 0 1746700 -2321.5232 -2321.5232 -3.9530396 -8.2071619 -6.7141138 3.0621569 -2321.5232 0 1746800 -2321.5232 -2321.5232 0.64509235 1.4184702 -2.5984389 3.1152458 -2321.5232 0 1746900 -2321.5232 -2321.5232 0.45485747 -1.4250312 -0.55306028 3.3426639 -2321.5232 0 1747000 -2321.5232 -2321.5232 0.019675153 -0.30354425 0.17328173 0.18928798 -2321.5232 0 1747082 -2321.5232 -2321.5232 -0.0029606402 -0.0044246948 -0.0012053304 -0.0032518956 -2321.5232 0 Loop time of 0.926028 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.48520874 -2321.52319359 -2321.52319359 Force two-norm initial, final = 13.8948 6.75525e-06 Force max component initial, final = 10.8498 4.7752e-06 Final line search alpha, max atom move = 1 4.7752e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63515 | 0.63515 | 0.63515 | 0.0 | 68.59 Neigh | 0.18235 | 0.18235 | 0.18235 | 0.0 | 19.69 Comm | 0.037639 | 0.037639 | 0.037639 | 0.0 | 4.06 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.06 Other | | 0.07028 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 204 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747082 -2320.6667 -2320.6667 4043.9436 -3787.4573 5138.5238 10780.764 -2320.6667 0 1747100 -2320.7046 -2320.7046 -361.23721 -140.66809 -381.27217 -561.77136 -2320.7046 0 1747200 -2320.7095 -2320.7095 -442.25493 -588.78399 27.863032 -765.84384 -2320.7095 0 1747300 -2320.7097 -2320.7097 3.5512235 16.537317 4.7955359 -10.679182 -2320.7097 0 1747400 -2320.7097 -2320.7097 -1.8281968 -2.1336406 -3.7898661 0.43891636 -2320.7097 0 1747500 -2320.7097 -2320.7097 0.081765475 -0.1258855 0.61943523 -0.2482533 -2320.7097 0 1747600 -2320.7097 -2320.7097 -0.40256384 -0.52017864 -0.35890944 -0.32860344 -2320.7097 0 1747658 -2320.7097 -2320.7097 -0.25019991 -0.20056695 -0.21172636 -0.33830642 -2320.7097 0 Loop time of 0.928817 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 = -2320.66671326 -2320.70972138 -2320.70972138 Force two-norm initial, final = 13.9746 0.000518235 Force max component initial, final = 11.6324 0.00036501 Final line search alpha, max atom move = 1 0.00036501 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63288 | 0.63288 | 0.63288 | 0.0 | 68.14 Neigh | 0.18689 | 0.18689 | 0.18689 | 0.0 | 20.12 Comm | 0.037756 | 0.037756 | 0.037756 | 0.0 | 4.06 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.06 Other | | 0.07063 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59771 ave 59771 max 59771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59771 Ave neighs/atom = 515.267 Neighbor list builds = 209 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747658 -2319.9272 -2319.9272 3754.8162 -2907.3285 4280.0087 9891.7683 -2319.9272 0 1747700 -2319.9614 -2319.9614 -194.03925 447.66242 -210.75724 -819.02295 -2319.9614 0 1747800 -2319.963 -2319.963 -47.972045 -79.05815 -76.448513 11.590528 -2319.963 0 1747900 -2319.9632 -2319.9632 -5.7135489 -22.728379 9.0748462 -3.4871133 -2319.9632 0 1748000 -2319.9632 -2319.9632 -1.7092815 0.96100962 -7.2396396 1.1507854 -2319.9632 0 1748100 -2319.9632 -2319.9632 0.14401628 -1.332204 0.83134013 0.93291269 -2319.9632 0 1748200 -2319.9632 -2319.9632 -0.056260784 0.031607342 0.050401854 -0.25079155 -2319.9632 0 1748300 -2319.9632 -2319.9632 0.087423001 0.084000089 0.13176385 0.046505064 -2319.9632 0 1748400 -2319.9632 -2319.9632 0.11892463 0.076029552 0.1818478 0.098896531 -2319.9632 0 1748500 -2319.9632 -2319.9632 -4.3971088e-05 -5.1801498e-05 -5.5620827e-05 -2.4490938e-05 -2319.9632 0 1748538 -2319.9632 -2319.9632 -0.00014019929 -0.00018107606 -0.00012187095 -0.00011765086 -2319.9632 0 Loop time of 1.29663 on 1 procs for 880 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.92717705 -2319.96317175 -2319.96317175 Force two-norm initial, final = 12.4785 2.69844e-07 Force max component initial, final = 10.6757 1.9549e-07 Final line search alpha, max atom move = 1 1.9549e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9674 | 0.9674 | 0.9674 | 0.0 | 74.61 Neigh | 0.17175 | 0.17175 | 0.17175 | 0.0 | 13.25 Comm | 0.049983 | 0.049983 | 0.049983 | 0.0 | 3.85 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.05 Other | | 0.1066 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 Neighbor list builds = 192 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748538 -2319.3296 -2319.3296 2994.4806 -2188.7171 3164.5894 8007.5694 -2319.3296 0 1748600 -2319.3528 -2319.3528 -70.444011 -123.91727 -67.230142 -20.184622 -2319.3528 0 1748700 -2319.3534 -2319.3534 -9.4835664 -13.233195 -12.163106 -3.0543975 -2319.3534 0 1748800 -2319.3534 -2319.3534 -38.371832 -36.473596 -16.318348 -62.323553 -2319.3534 0 1748900 -2319.3534 -2319.3534 0.094873784 1.519154 -1.6539743 0.41944168 -2319.3534 0 1749000 -2319.3534 -2319.3534 -0.3925982 -1.2076954 0.003743023 0.02615775 -2319.3534 0 1749100 -2319.3534 -2319.3534 -0.0020898436 0.097804591 -0.058634868 -0.045439254 -2319.3534 0 1749200 -2319.3534 -2319.3534 0.0043713441 0.0056135136 0.0037944188 0.0037060998 -2319.3534 0 1749300 -2319.3534 -2319.3534 4.1918276e-06 -9.4482334e-05 0.00012064041 -1.3582592e-05 -2319.3534 0 1749358 -2319.3534 -2319.3534 1.9293117e-07 -1.9539263e-10 1.8376375e-07 3.9522516e-07 -2319.3534 0 Loop time of 1.24264 on 1 procs for 820 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.32961975 -2319.35344891 -2319.35344891 Force two-norm initial, final = 9.94572 7.8599e-10 Force max component initial, final = 8.64408 4.26628e-10 Final line search alpha, max atom move = 1 4.26628e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9014 | 0.9014 | 0.9014 | 0.0 | 72.54 Neigh | 0.19204 | 0.19204 | 0.19204 | 0.0 | 15.45 Comm | 0.048589 | 0.048589 | 0.048589 | 0.0 | 3.91 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.06 Other | | 0.09971 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 215 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749358 -2318.9085 -2318.9085 2154.1112 -1456.8122 2209.2151 5709.9307 -2318.9085 0 1749400 -2318.92 -2318.92 -47.651714 39.15126 -55.548709 -126.55769 -2318.92 0 1749500 -2318.9206 -2318.9206 34.950551 47.633698 43.257579 13.960378 -2318.9206 0 1749600 -2318.9206 -2318.9206 -0.92384418 -0.84946263 -7.6606302 5.7385603 -2318.9206 0 1749700 -2318.9206 -2318.9206 0.61344159 0.057131107 0.64037909 1.1428146 -2318.9206 0 1749800 -2318.9206 -2318.9206 -0.083663118 0.04988784 -0.20453812 -0.096339072 -2318.9206 0 1749874 -2318.9206 -2318.9206 0.033795904 0.042082538 0.044894569 0.014410604 -2318.9206 0 Loop time of 0.842355 on 1 procs for 516 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.90854316 -2318.92064628 -2318.92064628 Force two-norm initial, final = 7.04482 6.94653e-05 Force max component initial, final = 6.16492 4.84773e-05 Final line search alpha, max atom move = 1 4.84773e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56774 | 0.56774 | 0.56774 | 0.0 | 67.40 Neigh | 0.17562 | 0.17562 | 0.17562 | 0.0 | 20.85 Comm | 0.034787 | 0.034787 | 0.034787 | 0.0 | 4.13 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.05 Other | | 0.06366 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 Neighbor list builds = 196 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749874 -2318.6832 -2318.6832 1181.147 -740.71495 1162.0076 3122.1484 -2318.6832 0 1749900 -2318.6864 -2318.6864 48.251136 38.171629 115.25037 -8.6685943 -2318.6864 0 1750000 -2318.6868 -2318.6868 -27.554306 -36.440073 -14.254116 -31.968729 -2318.6868 0 1750100 -2318.6868 -2318.6868 -0.86615597 -0.95288018 -0.66451932 -0.98106841 -2318.6868 0 1750200 -2318.6868 -2318.6868 2.6286947 4.6705871 -0.77474198 3.9902391 -2318.6868 0 1750300 -2318.6868 -2318.6868 -0.20461008 -0.046756758 -0.030266887 -0.53680659 -2318.6868 0 1750311 -2318.6868 -2318.6868 -0.11313482 -0.055689886 -0.2290189 -0.054695666 -2318.6868 0 Loop time of 0.710221 on 1 procs for 437 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.68317772 -2318.68679899 -2318.68679899 Force two-norm initial, final = 3.8208 0.000421593 Force max component initial, final = 3.37139 0.000247317 Final line search alpha, max atom move = 1 0.000247317 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48006 | 0.48006 | 0.48006 | 0.0 | 67.59 Neigh | 0.14682 | 0.14682 | 0.14682 | 0.0 | 20.67 Comm | 0.028908 | 0.028908 | 0.028908 | 0.0 | 4.07 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.05 Other | | 0.05395 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 Neighbor list builds = 164 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750311 -2318.6581 -2318.6581 115.66782 -163.05077 129.94629 380.10793 -2318.6581 0 1750400 -2318.6582 -2318.6582 -4.3967332 1.9324395 -6.69565 -8.4269891 -2318.6582 0 1750500 -2318.6582 -2318.6582 0.18872097 0.16298247 0.2363391 0.16684135 -2318.6582 0 1750600 -2318.6582 -2318.6582 -0.020386398 -0.038978988 -0.0036716772 -0.018508529 -2318.6582 0 1750638 -2318.6582 -2318.6582 -0.00026354718 0.0007829452 0.0013456164 -0.0029192031 -2318.6582 0 Loop time of 0.471761 on 1 procs for 327 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.65811833 -2318.65817999 -2318.65817999 Force two-norm initial, final = 0.487053 5.57258e-06 Force max component initial, final = 0.410482 3.15247e-06 Final line search alpha, max atom move = 1 3.15247e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36534 | 0.36534 | 0.36534 | 0.0 | 77.44 Neigh | 0.048625 | 0.048625 | 0.048625 | 0.0 | 10.31 Comm | 0.017545 | 0.017545 | 0.017545 | 0.0 | 3.72 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.06 Other | | 0.03991 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 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 : 1750638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750638 -2318.834 -2318.834 -880.30133 482.40764 -824.97235 -2298.3393 -2318.834 0 1750700 -2318.8359 -2318.8359 -25.184252 18.408015 -21.444124 -72.516645 -2318.8359 0 1750800 -2318.836 -2318.836 22.533547 12.742003 12.09808 42.760558 -2318.836 0 1750900 -2318.836 -2318.836 -0.019986333 0.91346581 -0.46249419 -0.51093062 -2318.836 0 1751000 -2318.836 -2318.836 0.73420037 4.6009257 -1.5227596 -0.87556492 -2318.836 0 1751100 -2318.836 -2318.836 -0.4270434 -1.0003665 -0.27228287 -0.0084808151 -2318.836 0 1751200 -2318.836 -2318.836 -0.067767358 0.025809219 -0.16329175 -0.065819543 -2318.836 0 1751250 -2318.836 -2318.836 -0.085332026 -0.10853532 -0.0048601812 -0.14260058 -2318.836 0 Loop time of 0.958714 on 1 procs for 612 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.83403035 -2318.83597429 -2318.83597429 Force two-norm initial, final = 2.78283 0.000212693 Force max component initial, final = 2.48202 0.000153998 Final line search alpha, max atom move = 1 0.000153998 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68435 | 0.68435 | 0.68435 | 0.0 | 71.38 Neigh | 0.16067 | 0.16067 | 0.16067 | 0.0 | 16.76 Comm | 0.037912 | 0.037912 | 0.037912 | 0.0 | 3.95 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.05 Other | | 0.07514 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 178 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751250 -2319.2062 -2319.2062 -1718.3225 1273.8784 -1727.5602 -4701.2855 -2319.2062 0 1751300 -2319.2145 -2319.2145 -138.46009 532.64745 -293.86723 -654.16049 -2319.2145 0 1751400 -2319.2149 -2319.2149 -28.604826 -38.636306 -35.963364 -11.214807 -2319.2149 0 1751500 -2319.2149 -2319.2149 -1.586162 0.3297004 -6.8923472 1.804161 -2319.2149 0 1751600 -2319.2149 -2319.2149 -2.1834162 -3.8922379 -7.8343331 5.1763224 -2319.2149 0 1751700 -2319.2149 -2319.2149 0.26621518 0.51795875 -0.89039294 1.1710797 -2319.2149 0 1751800 -2319.2149 -2319.2149 0.72630973 0.52863561 0.27439671 1.3758969 -2319.2149 0 1751900 -2319.2149 -2319.2149 0.0050300176 -0.21588859 -0.15070887 0.38168752 -2319.2149 0 1751927 -2319.2149 -2319.2149 -0.16507414 0.016855441 -0.24139454 -0.27068333 -2319.2149 0 Loop time of 1.04425 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.20621861 -2319.21489326 -2319.21489326 Force two-norm initial, final = 5.78493 0.000428121 Force max component initial, final = 5.07671 0.000292305 Final line search alpha, max atom move = 1 0.000292305 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7588 | 0.7588 | 0.7588 | 0.0 | 72.66 Neigh | 0.16218 | 0.16218 | 0.16218 | 0.0 | 15.53 Comm | 0.040338 | 0.040338 | 0.040338 | 0.0 | 3.86 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.05 Other | | 0.08224 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59644 ave 59644 max 59644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59644 Ave neighs/atom = 514.172 Neighbor list builds = 180 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751927 -2319.7607 -2319.7607 -2594.5753 1845.9993 -2670.338 -6959.3871 -2319.7607 0 1752000 -2319.7795 -2319.7795 20.517806 -25.00375 -61.533453 148.09062 -2319.7795 0 1752100 -2319.7799 -2319.7799 -64.425435 -128.71497 2.6397257 -67.201063 -2319.7799 0 1752200 -2319.7799 -2319.7799 6.8580289 2.5067856 11.925676 6.1416245 -2319.7799 0 1752300 -2319.7799 -2319.7799 -1.3731078 -1.276859 -2.0994424 -0.74302181 -2319.7799 0 1752400 -2319.7799 -2319.7799 -2.0694995 1.7879797 -3.7044524 -4.2920259 -2319.7799 0 1752500 -2319.7799 -2319.7799 -0.012674648 -0.12628308 0.16412919 -0.07587005 -2319.7799 0 1752571 -2319.7799 -2319.7799 -0.01586766 0.037572865 -0.0062646779 -0.078911166 -2319.7799 0 Loop time of 1.03694 on 1 procs for 644 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.76069988 -2319.77990962 -2319.77990962 Force two-norm initial, final = 8.59125 0.000100407 Force max component initial, final = 7.5143 8.52056e-05 Final line search alpha, max atom move = 1 8.52056e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72122 | 0.72122 | 0.72122 | 0.0 | 69.55 Neigh | 0.19561 | 0.19561 | 0.19561 | 0.0 | 18.86 Comm | 0.041112 | 0.041112 | 0.041112 | 0.0 | 3.96 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.06 Other | | 0.07829 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 217 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752571 -2320.4668 -2320.4668 -3227.816 2497.8047 -3534.1276 -8647.125 -2320.4668 0 1752600 -2320.4949 -2320.4949 -823.33513 -395.21407 -954.98853 -1119.8028 -2320.4949 0 1752700 -2320.4973 -2320.4973 43.117144 241.54075 -230.68894 118.49962 -2320.4973 0 1752800 -2320.4974 -2320.4974 -4.5182737 -6.2628871 -5.9779848 -1.3139492 -2320.4974 0 1752900 -2320.4974 -2320.4974 7.7814313 5.2028596 3.5314422 14.609992 -2320.4974 0 1753000 -2320.4974 -2320.4974 -0.4300237 -0.42409547 -0.21452363 -0.65145202 -2320.4974 0 1753100 -2320.4974 -2320.4974 -0.029214531 -0.053347348 -0.24712628 0.21283003 -2320.4974 0 1753200 -2320.4974 -2320.4974 -0.001982942 0.0021458858 -0.014662752 0.0065680403 -2320.4974 0 1753300 -2320.4974 -2320.4974 -1.6485638e-05 0.0014803558 -0.0014303917 -9.9421066e-05 -2320.4974 0 1753400 -2320.4974 -2320.4974 -3.206702e-07 1.9597514e-07 5.1974527e-07 -1.677731e-06 -2320.4974 0 1753496 -2320.4974 -2320.4974 7.5527607e-08 3.8760468e-08 4.1187353e-08 1.46635e-07 -2320.4974 0 Loop time of 1.3795 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.46676321 -2320.4973765 -2320.4973765 Force two-norm initial, final = 10.8157 1.74391e-10 Force max component initial, final = 9.33504 1.58307e-10 Final line search alpha, max atom move = 1 1.58307e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0359 | 1.0359 | 1.0359 | 0.0 | 75.09 Neigh | 0.17859 | 0.17859 | 0.17859 | 0.0 | 12.95 Comm | 0.05204 | 0.05204 | 0.05204 | 0.0 | 3.77 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.06 Other | | 0.112 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 198 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 : 1753496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753496 -2321.268 -2321.268 -3666.0953 3183.7418 -4382.347 -9799.6809 -2321.268 0 1753500 -2321.2858 -2321.2858 -3115.9526 3230.3828 1895.7273 -14473.968 -2321.2858 0 1753600 -2321.307 -2321.307 88.295178 68.72558 143.28026 52.879693 -2321.307 0 1753700 -2321.3071 -2321.3071 4.1781565 2.5102224 13.249275 -3.2250282 -2321.3071 0 1753800 -2321.3072 -2321.3072 -6.7225504 -10.576737 1.683647 -11.274561 -2321.3072 0 1753900 -2321.3072 -2321.3072 -2.4140275 -7.3018199 -2.9484352 3.0081726 -2321.3072 0 1754000 -2321.3072 -2321.3072 -0.83727823 -1.0937501 -0.22853725 -1.1895474 -2321.3072 0 1754100 -2321.3072 -2321.3072 0.041043708 -0.22750768 0.19076475 0.15987406 -2321.3072 0 1754167 -2321.3072 -2321.3072 0.13663449 -0.13650252 0.3594563 0.18694969 -2321.3072 0 Loop time of 1.03563 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 = -2321.26800308 -2321.30715532 -2321.30715532 Force two-norm initial, final = 12.4959 0.000484818 Force max component initial, final = 10.5771 0.000387915 Final line search alpha, max atom move = 1 0.000387915 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75126 | 0.75126 | 0.75126 | 0.0 | 72.54 Neigh | 0.1622 | 0.1622 | 0.1622 | 0.0 | 15.66 Comm | 0.040106 | 0.040106 | 0.040106 | 0.0 | 3.87 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.06 Other | | 0.08132 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 180 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754167 -2322.0693 -2322.0693 -3608.6687 3919.0425 -5136.2394 -9608.8092 -2322.0693 0 1754200 -2322.1041 -2322.1041 -1136.6771 -130.43048 -2202.3781 -1077.2227 -2322.1041 0 1754300 -2322.1075 -2322.1075 193.11611 144.40813 279.64635 155.29385 -2322.1075 0 1754400 -2322.1076 -2322.1076 -16.931296 27.148942 -24.826679 -53.11615 -2322.1076 0 1754500 -2322.1076 -2322.1076 -2.7813844 -2.1240334 14.095562 -20.315682 -2322.1076 0 1754600 -2322.1076 -2322.1076 -2.106016 -2.3752963 -0.80025528 -3.1424963 -2322.1076 0 1754700 -2322.1076 -2322.1076 -0.12130687 0.034809315 0.7441758 -1.1429057 -2322.1076 0 1754800 -2322.1076 -2322.1076 -1.2640242 -0.58120238 -1.8256551 -1.3852153 -2322.1076 0 1754866 -2322.1076 -2322.1076 0.39697123 0.49709296 0.24288458 0.45093615 -2322.1076 0 Loop time of 1.13294 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 = -2322.06925182 -2322.10763091 -2322.10763091 Force two-norm initial, final = 12.8818 0.00105789 Force max component initial, final = 10.3686 0.000536177 Final line search alpha, max atom move = 1 0.000536177 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78383 | 0.78383 | 0.78383 | 0.0 | 69.19 Neigh | 0.21685 | 0.21685 | 0.21685 | 0.0 | 19.14 Comm | 0.045456 | 0.045456 | 0.045456 | 0.0 | 4.01 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.06 Other | | 0.08604 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 238 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754866 -2322.7142 -2322.7142 -2791.6842 4761.1105 -5671.2897 -7464.8736 -2322.7142 0 1754900 -2322.7372 -2322.7372 -87.670112 30.814093 -308.80126 14.97683 -2322.7372 0 1755000 -2322.7388 -2322.7388 22.982611 41.287728 20.449957 7.2101477 -2322.7388 0 1755100 -2322.7388 -2322.7388 -5.5232446 -1.2961473 -4.9454415 -10.328145 -2322.7388 0 1755200 -2322.7388 -2322.7388 -0.93374717 -1.3453993 0.26713599 -1.7229782 -2322.7388 0 1755300 -2322.7388 -2322.7388 0.11123259 0.21688684 -0.0084553009 0.12526622 -2322.7388 0 1755361 -2322.7388 -2322.7388 -0.21219732 -0.062481381 -0.029285365 -0.54482521 -2322.7388 0 Loop time of 0.829209 on 1 procs for 495 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.71423841 -2322.73880286 -2322.73880286 Force two-norm initial, final = 11.6145 0.000631426 Force max component initial, final = 8.05336 0.000587807 Final line search alpha, max atom move = 1 0.000587807 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55626 | 0.55626 | 0.55626 | 0.0 | 67.08 Neigh | 0.17721 | 0.17721 | 0.17721 | 0.0 | 21.37 Comm | 0.033958 | 0.033958 | 0.033958 | 0.0 | 4.10 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.05 Other | | 0.06126 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 196 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755361 -2322.9914 -2322.9914 -1139.0179 5541.5843 -5841.9366 -3116.7015 -2322.9914 0 1755400 -2322.9967 -2322.9967 -44.52149 -78.674149 -12.213605 -42.676715 -2322.9967 0 1755500 -2322.997 -2322.997 -27.160504 53.744871 -170.0931 34.866721 -2322.997 0 1755600 -2322.997 -2322.997 -3.46647 -4.2826633 -1.2496688 -4.8670779 -2322.997 0 1755700 -2322.997 -2322.997 -0.55718557 -1.3948079 2.0059724 -2.2827212 -2322.997 0 1755800 -2322.997 -2322.997 -0.038909284 -0.0019160617 -0.084449227 -0.030362562 -2322.997 0 1755900 -2322.997 -2322.997 -0.035320369 -0.026078735 -0.038544346 -0.041338025 -2322.997 0 1756000 -2322.997 -2322.997 0.00078797013 -0.00039088551 0.00023349342 0.0025213025 -2322.997 0 1756100 -2322.997 -2322.997 0.0033438752 0.00084414287 0.0013029175 0.0078845652 -2322.997 0 1756162 -2322.997 -2322.997 3.9860129e-06 3.4451014e-06 4.3869817e-06 4.1259554e-06 -2322.997 0 Loop time of 1.1638 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.99140663 -2322.9970157 -2322.9970157 Force two-norm initial, final = 9.37212 8.16403e-09 Force max component initial, final = 6.30141 4.73287e-09 Final line search alpha, max atom move = 1 4.73287e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89735 | 0.89735 | 0.89735 | 0.0 | 77.11 Neigh | 0.12446 | 0.12446 | 0.12446 | 0.0 | 10.69 Comm | 0.04354 | 0.04354 | 0.04354 | 0.0 | 3.74 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.06 Other | | 0.09762 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 138 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756162 -2322.6859 -2322.6859 1420.7966 6023.9436 -5523.1006 3761.5468 -2322.6859 0 1756200 -2322.6925 -2322.6925 15.71471 -33.979251 -26.554103 107.67748 -2322.6925 0 1756300 -2322.693 -2322.693 41.014741 10.839897 21.740538 90.463787 -2322.693 0 1756400 -2322.693 -2322.693 -0.81897091 3.1444905 -2.6129457 -2.9884575 -2322.693 0 1756500 -2322.693 -2322.693 0.47301863 -0.028036413 1.6604482 -0.2133559 -2322.693 0 1756540 -2322.693 -2322.693 -0.061801192 -0.060755182 -0.02454801 -0.10010038 -2322.693 0 Loop time of 0.639103 on 1 procs for 378 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.68587313 -2322.69297272 -2322.69297272 Force two-norm initial, final = 9.78604 0.000295549 Force max component initial, final = 6.4973 0.000107963 Final line search alpha, max atom move = 1 0.000107963 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42436 | 0.42436 | 0.42436 | 0.0 | 66.40 Neigh | 0.14131 | 0.14131 | 0.14131 | 0.0 | 22.11 Comm | 0.026428 | 0.026428 | 0.026428 | 0.0 | 4.14 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.05 Other | | 0.04662 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 158 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756540 -2321.6927 -2321.6927 4548.2804 6012.445 -4677.0857 12309.482 -2321.6927 0 1756600 -2321.7489 -2321.7489 -420.38377 699.14114 68.18968 -2028.4821 -2321.7489 0 1756700 -2321.7501 -2321.7501 31.789102 14.157018 -308.74752 389.95781 -2321.7501 0 1756800 -2321.7503 -2321.7503 -7.3936566 -1.1855656 -13.188085 -7.8073189 -2321.7503 0 1756900 -2321.7503 -2321.7503 -0.64669469 -0.63408056 0.80109 -2.1070935 -2321.7503 0 1757000 -2321.7503 -2321.7503 0.43121573 0.95755493 -0.029032185 0.36512446 -2321.7503 0 1757100 -2321.7503 -2321.7503 0.11564575 0.11451861 0.11068182 0.12173681 -2321.7503 0 1757200 -2321.7503 -2321.7503 -0.10102648 -0.11501789 -0.1125306 -0.075530955 -2321.7503 0 1757264 -2321.7503 -2321.7503 -0.0091694663 -0.01134886 0.0010506459 -0.017210185 -2321.7503 0 Loop time of 1.13148 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.6927312 -2321.75028544 -2321.75028544 Force two-norm initial, final = 16.1528 3.2427e-05 Force max component initial, final = 13.2778 1.85625e-05 Final line search alpha, max atom move = 1 1.85625e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81228 | 0.81228 | 0.81228 | 0.0 | 71.79 Neigh | 0.18663 | 0.18663 | 0.18663 | 0.0 | 16.49 Comm | 0.043983 | 0.043983 | 0.043983 | 0.0 | 3.89 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.06 Other | | 0.08781 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 208 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757264 -2320.1109 -2320.1109 7518.4422 5317.2793 -3518.5896 20756.637 -2320.1109 0 1757300 -2320.2502 -2320.2502 -242.9999 135.17001 -983.60361 119.43389 -2320.2502 0 1757400 -2320.26 -2320.26 -598.31661 -562.92954 -793.5812 -438.43907 -2320.26 0 1757500 -2320.2603 -2320.2603 -45.042386 -40.675784 -67.676818 -26.774556 -2320.2603 0 1757600 -2320.2603 -2320.2603 -5.3283633 10.029673 -26.466322 0.45155928 -2320.2603 0 1757700 -2320.2603 -2320.2603 -0.94192693 -0.54824317 -4.5956745 2.3181369 -2320.2603 0 1757800 -2320.2603 -2320.2603 -0.1315612 -4.1806462 3.1491034 0.63685922 -2320.2603 0 1757900 -2320.2603 -2320.2603 -0.0078780702 0.18020396 -0.2170136 0.013175428 -2320.2603 0 1758000 -2320.2603 -2320.2603 -0.0094173402 -0.0095172026 -0.0067675544 -0.011967264 -2320.2603 0 1758044 -2320.2603 -2320.2603 -0.0028535002 -0.0039551822 -0.0030620721 -0.0015432461 -2320.2603 0 Loop time of 1.29004 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.11092002 -2320.26034056 -2320.26034056 Force two-norm initial, final = 24.4125 5.82119e-06 Force max component initial, final = 22.3951 4.2691e-06 Final line search alpha, max atom move = 1 4.2691e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87677 | 0.87677 | 0.87677 | 0.0 | 67.96 Neigh | 0.26536 | 0.26536 | 0.26536 | 0.0 | 20.57 Comm | 0.05184 | 0.05184 | 0.05184 | 0.0 | 4.02 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.05 Other | | 0.09526 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 296 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758044 -2318.195 -2318.195 9486.4397 4029.5169 -2390.5853 26820.388 -2318.195 0 1758100 -2318.423 -2318.423 -1091.0634 -1204.5656 -476.28224 -1592.3425 -2318.423 0 1758200 -2318.4306 -2318.4306 -59.492367 168.90419 -291.58714 -55.79416 -2318.4306 0 1758300 -2318.4308 -2318.4308 -152.4415 -120.48937 -112.9424 -223.89273 -2318.4308 0 1758400 -2318.4309 -2318.4309 3.3743465 2.2514475 7.8489236 0.022668467 -2318.4309 0 1758500 -2318.4309 -2318.4309 0.68329365 0.56067026 2.778859 -1.2896484 -2318.4309 0 1758600 -2318.4309 -2318.4309 -0.73038565 0.064938384 -0.93545276 -1.3206426 -2318.4309 0 1758699 -2318.4309 -2318.4309 0.14379302 0.087703881 0.33214064 0.011534537 -2318.4309 0 Loop time of 1.10345 on 1 procs for 655 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.19497294 -2318.43091516 -2318.43091516 Force two-norm initial, final = 30.6679 0.000409794 Force max component initial, final = 28.9497 0.000358724 Final line search alpha, max atom move = 1 0.000358724 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73446 | 0.73446 | 0.73446 | 0.0 | 66.56 Neigh | 0.24342 | 0.24342 | 0.24342 | 0.0 | 22.06 Comm | 0.045041 | 0.045041 | 0.045041 | 0.0 | 4.08 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.05 Other | | 0.07986 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 271 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758699 -2316.2005 -2316.2005 10318.02 2642.5896 -1465.3063 29776.777 -2316.2005 0 1758700 -2316.2158 -2316.2158 -6505.5604 -7154.7375 -8009.4113 -4352.5325 -2316.2158 0 1758800 -2316.4789 -2316.4789 -100.75462 -2.3237012 -171.25473 -128.68544 -2316.4789 0 1758900 -2316.4798 -2316.4798 27.266266 113.30469 -2.5915499 -28.914344 -2316.4798 0 1759000 -2316.4799 -2316.4799 1.1003732 0.69873212 -6.736291 9.3386785 -2316.4799 0 1759100 -2316.4799 -2316.4799 5.7127112 8.0860302 3.1324118 5.9196915 -2316.4799 0 1759200 -2316.4799 -2316.4799 1.0642689 -1.3527892 3.3954569 1.1501388 -2316.4799 0 1759300 -2316.4799 -2316.4799 0.27910375 -0.12399355 0.34561113 0.61569367 -2316.4799 0 1759400 -2316.4799 -2316.4799 -0.080893932 0.36103503 -0.21722278 -0.38649404 -2316.4799 0 1759500 -2316.4799 -2316.4799 0.19045081 0.68562801 -0.016187587 -0.098087997 -2316.4799 0 1759600 -2316.4799 -2316.4799 0.010742204 0.033042581 -0.0013935946 0.00057762511 -2316.4799 0 1759700 -2316.4799 -2316.4799 0.020984023 -0.052818262 0.11482168 0.00094865111 -2316.4799 0 1759720 -2316.4799 -2316.4799 0.030585604 0.042145898 -0.00085526151 0.050466176 -2316.4799 0 Loop time of 1.60216 on 1 procs for 1021 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.20051083 -2316.47992595 -2316.47992595 Force two-norm initial, final = 33.7226 7.42645e-05 Force max component initial, final = 32.1584 5.44972e-05 Final line search alpha, max atom move = 1 5.44972e-05 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1413 | 1.1413 | 1.1413 | 0.0 | 71.23 Neigh | 0.27321 | 0.27321 | 0.27321 | 0.0 | 17.05 Comm | 0.062602 | 0.062602 | 0.062602 | 0.0 | 3.91 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.06 Other | | 0.1239 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 304 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759720 -2314.2923 -2314.2923 10155.554 1181.4433 -818.56378 30103.783 -2314.2923 0 1759800 -2314.5674 -2314.5674 -484.76348 -1366.4509 980.93732 -1068.7769 -2314.5674 0 1759900 -2314.572 -2314.572 -111.56509 -146.68564 -75.70563 -112.30402 -2314.572 0 1760000 -2314.5721 -2314.5721 -64.52859 -50.566226 -49.514032 -93.505512 -2314.5721 0 1760100 -2314.5721 -2314.5721 2.8735569 7.5310423 -0.225121 1.3147495 -2314.5721 0 1760200 -2314.5721 -2314.5721 -0.11746122 0.51166695 -0.50468359 -0.35936701 -2314.5721 0 1760201 -2314.5721 -2314.5721 0.21340107 0.050293767 0.25497538 0.33493405 -2314.5721 0 Loop time of 0.906506 on 1 procs for 481 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.29227834 -2314.57209215 -2314.57209215 Force two-norm initial, final = 33.9474 0.000687355 Force max component initial, final = 32.5314 0.000361918 Final line search alpha, max atom move = 1 0.000361918 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53975 | 0.53975 | 0.53975 | 0.0 | 59.54 Neigh | 0.26749 | 0.26749 | 0.26749 | 0.0 | 29.51 Comm | 0.03932 | 0.03932 | 0.03932 | 0.0 | 4.34 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.04 Other | | 0.05944 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 297 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760201 -2312.5562 -2312.5562 9430.675 106.09122 -414.10951 28600.043 -2312.5562 0 1760300 -2312.8032 -2312.8032 910.99492 31.503575 1759.1267 942.35453 -2312.8032 0 1760400 -2312.8049 -2312.8049 -27.207347 59.512421 -13.841141 -127.29332 -2312.8049 0 1760500 -2312.8049 -2312.8049 26.474023 18.26147 60.833478 0.32712131 -2312.8049 0 1760600 -2312.8049 -2312.8049 0.84023378 0.83752165 0.6153233 1.0678564 -2312.8049 0 1760700 -2312.8049 -2312.8049 0.7241312 -2.4182835 -2.0562306 6.6469077 -2312.8049 0 1760800 -2312.8049 -2312.8049 -0.034974455 -0.61970405 0.1283616 0.38641908 -2312.8049 0 1760900 -2312.8049 -2312.8049 -0.0013710353 -0.028354129 -0.0018305157 0.026071538 -2312.8049 0 1761000 -2312.8049 -2312.8049 -9.332644e-06 2.8068671e-05 2.5996491e-05 -8.2063094e-05 -2312.8049 0 1761064 -2312.8049 -2312.8049 -2.9957116e-07 -4.3190401e-07 -4.4558951e-07 -2.1219957e-08 -2312.8049 0 Loop time of 1.36925 on 1 procs for 863 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.55615039 -2312.8049381 -2312.8049381 Force two-norm initial, final = 32.2026 1.0796e-09 Force max component initial, final = 30.9261 4.82094e-10 Final line search alpha, max atom move = 1 4.82094e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9654 | 0.9654 | 0.9654 | 0.0 | 70.51 Neigh | 0.24197 | 0.24197 | 0.24197 | 0.0 | 17.67 Comm | 0.054647 | 0.054647 | 0.054647 | 0.0 | 3.99 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.05 Other | | 0.1063 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 269 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761064 -2311.0201 -2311.0201 8543.1507 -416.11583 -167.91564 26213.484 -2311.0201 0 1761100 -2311.2164 -2311.2164 -5209.9139 -5135.6205 -4770.5838 -5723.5375 -2311.2164 0 1761200 -2311.227 -2311.227 -1110.2114 -1363.6913 -1095.4836 -871.45943 -2311.227 0 1761300 -2311.2272 -2311.2272 -88.624411 -118.60231 -129.28207 -17.988854 -2311.2272 0 1761400 -2311.2272 -2311.2272 -31.636874 -35.643976 -98.578392 39.311746 -2311.2272 0 1761500 -2311.2272 -2311.2272 -8.567923 -2.0723693 -17.225552 -6.4058481 -2311.2272 0 1761600 -2311.2272 -2311.2272 -1.2014187 -0.28759962 -1.3443063 -1.9723501 -2311.2272 0 1761700 -2311.2272 -2311.2272 -0.027989237 0.087089852 -0.086057079 -0.085000484 -2311.2272 0 1761800 -2311.2272 -2311.2272 0.0090506285 0.0092676021 0.0090691206 0.0088151626 -2311.2272 0 1761900 -2311.2272 -2311.2272 -4.1968483e-06 -4.3513828e-06 1.1969072e-06 -9.4360692e-06 -2311.2272 0 1762000 -2311.2272 -2311.2272 4.381779e-07 -1.0209264e-06 1.9857744e-06 3.4968571e-07 -2311.2272 0 1762041 -2311.2272 -2311.2272 -3.1610505e-07 -3.8162168e-07 -1.4961994e-07 -4.1707352e-07 -2311.2272 0 Loop time of 1.49419 on 1 procs for 977 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2311.02013929 -2311.22718774 -2311.22718774 Force two-norm initial, final = 29.4906 6.38314e-10 Force max component initial, final = 28.3628 4.5126e-10 Final line search alpha, max atom move = 1 4.5126e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.088 | 1.088 | 1.088 | 0.0 | 72.81 Neigh | 0.22695 | 0.22695 | 0.22695 | 0.0 | 15.19 Comm | 0.058503 | 0.058503 | 0.058503 | 0.0 | 3.92 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.05 Other | | 0.1197 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 253 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762041 -2309.6952 -2309.6952 7523.6043 -728.80085 -29.834219 23329.448 -2309.6952 0 1762100 -2309.8534 -2309.8534 -796.11986 -1209.2762 -263.23694 -915.84645 -2309.8534 0 1762200 -2309.8576 -2309.8576 23.178403 161.05096 104.80001 -196.31576 -2309.8576 0 1762300 -2309.8579 -2309.8579 -14.584733 -13.978949 -12.038501 -17.736749 -2309.8579 0 1762400 -2309.8579 -2309.8579 -23.571466 -35.402635 -32.099322 -3.2124398 -2309.8579 0 1762500 -2309.8579 -2309.8579 0.21723605 0.23958846 0.20638791 0.20573177 -2309.8579 0 1762600 -2309.8579 -2309.8579 -0.041984648 -0.13281039 -0.022058934 0.028915379 -2309.8579 0 1762700 -2309.8579 -2309.8579 0.17175571 0.075919138 0.33721304 0.10213495 -2309.8579 0 1762800 -2309.8579 -2309.8579 0.013922243 -0.011604891 0.026002936 0.027368683 -2309.8579 0 1762900 -2309.8579 -2309.8579 0.0015731566 0.0073581735 0.00091446532 -0.0035531691 -2309.8579 0 1762982 -2309.8579 -2309.8579 9.6176509e-05 0.00067584153 -0.00041957763 3.226563e-05 -2309.8579 0 Loop time of 1.48793 on 1 procs for 941 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.69518006 -2309.85787051 -2309.85787051 Force two-norm initial, final = 26.2291 1.6789e-06 Force max component initial, final = 25.257 7.32122e-07 Final line search alpha, max atom move = 1 7.32122e-07 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0473 | 1.0473 | 1.0473 | 0.0 | 70.39 Neigh | 0.2647 | 0.2647 | 0.2647 | 0.0 | 17.79 Comm | 0.059306 | 0.059306 | 0.059306 | 0.0 | 3.99 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.05 Other | | 0.1156 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 Neighbor list builds = 296 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762982 -2308.5752 -2308.5752 6292.7278 -1033.9938 7.7932348 19904.384 -2308.5752 0 1763000 -2308.6795 -2308.6795 42.901129 -1323.5211 822.82652 629.39799 -2308.6795 0 1763100 -2308.6955 -2308.6955 31.06931 12.736923 28.514576 51.956431 -2308.6955 0 1763200 -2308.6956 -2308.6956 -5.6623193 -8.6105225 -4.1948054 -4.1816299 -2308.6956 0 1763300 -2308.6956 -2308.6956 1.374771 2.4093478 -0.92456012 2.6395252 -2308.6956 0 1763400 -2308.6956 -2308.6956 7.7511365 -6.7550418 6.5575427 23.450909 -2308.6956 0 1763500 -2308.6956 -2308.6956 -0.2242835 -0.25880237 -1.4184015 1.0043534 -2308.6956 0 1763600 -2308.6956 -2308.6956 0.22036707 -0.12168555 0.82935731 -0.046570566 -2308.6956 0 1763641 -2308.6956 -2308.6956 -0.13037206 -0.43396813 -0.18972496 0.23257691 -2308.6956 0 Loop time of 1.0774 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.57516959 -2308.6955912 -2308.6955912 Force two-norm initial, final = 22.3966 0.000585306 Force max component initial, final = 21.5604 0.000470318 Final line search alpha, max atom move = 1 0.000470318 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73366 | 0.73366 | 0.73366 | 0.0 | 68.10 Neigh | 0.21919 | 0.21919 | 0.21919 | 0.0 | 20.34 Comm | 0.043507 | 0.043507 | 0.043507 | 0.0 | 4.04 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.05 Other | | 0.08032 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 245 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763641 -2307.6471 -2307.6471 5167.0877 -1140.9723 30.697506 16611.538 -2307.6471 0 1763700 -2307.7292 -2307.7292 74.699631 159.47691 -109.53505 174.15704 -2307.7292 0 1763800 -2307.732 -2307.732 -0.24749045 53.261352 -15.015449 -38.988375 -2307.732 0 1763900 -2307.732 -2307.732 0.3678308 5.838121 -2.3996635 -2.334965 -2307.732 0 1764000 -2307.732 -2307.732 3.691733 6.1072552 3.8618807 1.1060631 -2307.732 0 1764100 -2307.732 -2307.732 -1.88904 -1.2977046 -1.7883651 -2.5810504 -2307.732 0 1764134 -2307.732 -2307.732 0.13177246 0.012305399 0.22558823 0.15742374 -2307.732 0 Loop time of 0.839419 on 1 procs for 493 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.64708623 -2307.73199848 -2307.73199848 Force two-norm initial, final = 18.7039 0.00032216 Force max component initial, final = 18.002 0.000244557 Final line search alpha, max atom move = 1 0.000244557 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54944 | 0.54944 | 0.54944 | 0.0 | 65.46 Neigh | 0.19442 | 0.19442 | 0.19442 | 0.0 | 23.16 Comm | 0.034838 | 0.034838 | 0.034838 | 0.0 | 4.15 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.05 Other | | 0.06021 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 217 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764134 -2306.9013 -2306.9013 4110.4207 -1121.4636 64.025772 13388.7 -2306.9013 0 1764200 -2306.9558 -2306.9558 -43.823137 -11.73534 25.842047 -145.57612 -2306.9558 0 1764300 -2306.9571 -2306.9571 -91.680847 -213.39785 2.338427 -63.983116 -2306.9571 0 1764400 -2306.9572 -2306.9572 34.770804 38.051389 25.593673 40.66735 -2306.9572 0 1764500 -2306.9572 -2306.9572 0.40333917 -4.1134642 3.8771402 1.4463415 -2306.9572 0 1764600 -2306.9572 -2306.9572 0.19396221 0.10408481 -0.2442216 0.72202341 -2306.9572 0 1764700 -2306.9572 -2306.9572 0.22994667 0.1309471 0.30406894 0.25482397 -2306.9572 0 1764800 -2306.9572 -2306.9572 0.18934376 0.3660705 -0.052693053 0.25465384 -2306.9572 0 1764818 -2306.9572 -2306.9572 0.061161096 0.20031274 -0.041460695 0.024631242 -2306.9572 0 Loop time of 1.09507 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.90132162 -2306.95721419 -2306.95721419 Force two-norm initial, final = 15.0888 0.000225355 Force max component initial, final = 14.5151 0.000217244 Final line search alpha, max atom move = 1 0.000217244 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7615 | 0.7615 | 0.7615 | 0.0 | 69.54 Neigh | 0.20596 | 0.20596 | 0.20596 | 0.0 | 18.81 Comm | 0.043613 | 0.043613 | 0.043613 | 0.0 | 3.98 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.05 Other | | 0.08329 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 230 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764818 -2306.3275 -2306.3275 3232.3013 -800.35816 143.51658 10353.745 -2306.3275 0 1764900 -2306.3608 -2306.3608 -252.4215 66.268544 -901.82085 78.287798 -2306.3608 0 1765000 -2306.3613 -2306.3613 20.118425 48.797884 30.930042 -19.37265 -2306.3613 0 1765100 -2306.3613 -2306.3613 1.4225143 2.606176 -10.162499 11.823866 -2306.3613 0 1765200 -2306.3613 -2306.3613 1.4792065 -1.818441 3.5234539 2.7326065 -2306.3613 0 1765300 -2306.3613 -2306.3613 -0.32477245 0.47883126 0.028144474 -1.4812931 -2306.3613 0 1765400 -2306.3613 -2306.3613 -0.0089680301 -0.10381981 -0.080559992 0.15747572 -2306.3613 0 1765500 -2306.3613 -2306.3613 -0.071581764 -0.43163238 0.21931387 -0.0024267843 -2306.3613 0 1765600 -2306.3613 -2306.3613 -0.0065853764 -0.0046583923 -0.0061654215 -0.0089323155 -2306.3613 0 1765700 -2306.3613 -2306.3613 -0.0015698943 -0.0020911229 -0.0019127128 -0.00070584723 -2306.3613 0 1765800 -2306.3613 -2306.3613 -8.531454e-06 -1.6674815e-05 -3.1144603e-06 -5.8050865e-06 -2306.3613 0 1765841 -2306.3613 -2306.3613 -4.6524152e-05 -3.265648e-05 -4.5972375e-05 -6.0943602e-05 -2306.3613 0 Loop time of 1.49148 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.32753225 -2306.36131047 -2306.36131047 Force two-norm initial, final = 11.6592 9.02593e-08 Force max component initial, final = 11.2285 6.6093e-08 Final line search alpha, max atom move = 1 6.6093e-08 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1376 | 1.1376 | 1.1376 | 0.0 | 76.28 Neigh | 0.17363 | 0.17363 | 0.17363 | 0.0 | 11.64 Comm | 0.05574 | 0.05574 | 0.05574 | 0.0 | 3.74 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.06 Other | | 0.1234 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 194 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765841 -2305.9175 -2305.9175 2216.9545 -659.37897 15.818416 7294.4241 -2305.9175 0 1765900 -2305.9342 -2305.9342 -91.602209 -16.571487 -169.32366 -88.911477 -2305.9342 0 1766000 -2305.9348 -2305.9348 -1.0100854 -18.112149 10.700132 4.3817607 -2305.9348 0 1766100 -2305.9348 -2305.9348 -41.062522 -11.464691 -40.442796 -71.280079 -2305.9348 0 1766200 -2305.9348 -2305.9348 -0.26309012 -0.96694941 -0.3183019 0.49598094 -2305.9348 0 1766300 -2305.9348 -2305.9348 -0.68735923 -2.2393624 0.019720095 0.15756462 -2305.9348 0 1766400 -2305.9348 -2305.9348 0.33391417 0.43361824 0.16641287 0.40171139 -2305.9348 0 1766500 -2305.9348 -2305.9348 -0.032969194 0.58477769 -0.15000588 -0.5336794 -2305.9348 0 1766600 -2305.9348 -2305.9348 0.0020335338 0.031505101 0.018437493 -0.043841992 -2305.9348 0 1766700 -2305.9348 -2305.9348 0.0024985501 -0.00044817149 0.00021962435 0.0077241975 -2305.9348 0 1766800 -2305.9348 -2305.9348 0.00013733762 0.00018527697 -1.9079472e-05 0.00024581535 -2305.9348 0 1766814 -2305.9348 -2305.9348 0.00012815747 -0.00025942341 -0.00021508428 0.0008589801 -2305.9348 0 Loop time of 1.40161 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 = -2305.91750945 -2305.9347745 -2305.9347745 Force two-norm initial, final = 8.22567 1.00978e-06 Force max component initial, final = 7.91275 9.31798e-07 Final line search alpha, max atom move = 1 9.31798e-07 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0818 | 1.0818 | 1.0818 | 0.0 | 77.19 Neigh | 0.14901 | 0.14901 | 0.14901 | 0.0 | 10.63 Comm | 0.052157 | 0.052157 | 0.052157 | 0.0 | 3.72 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.06 Other | | 0.1176 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 166 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766814 -2305.6663 -2305.6663 1297.0435 -466.92587 -51.83136 4409.8878 -2305.6663 0 1766900 -2305.6727 -2305.6727 -3.0055135 -40.110839 -114.56403 145.65833 -2305.6727 0 1767000 -2305.6728 -2305.6728 -2.8364338 0.089559483 -6.1801764 -2.4186846 -2305.6728 0 1767100 -2305.6728 -2305.6728 -1.3465691 0.99723586 0.63845024 -5.6753933 -2305.6728 0 1767200 -2305.6728 -2305.6728 -0.60637755 -0.95872567 -0.053239157 -0.80716781 -2305.6728 0 1767300 -2305.6728 -2305.6728 -0.0049335505 -0.0053477291 -0.00066214994 -0.0087907724 -2305.6728 0 1767400 -2305.6728 -2305.6728 -0.00050360695 -0.000682564 0.00035975994 -0.0011880168 -2305.6728 0 1767413 -2305.6728 -2305.6728 -3.31744e-05 -0.00014755791 2.609415e-05 2.1940562e-05 -2305.6728 0 Loop time of 0.921823 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 = -2305.66627113 -2305.67276813 -2305.67276813 Force two-norm initial, final = 4.98306 3.36398e-07 Force max component initial, final = 4.78459 1.60115e-07 Final line search alpha, max atom move = 1 1.60115e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66637 | 0.66637 | 0.66637 | 0.0 | 72.29 Neigh | 0.14525 | 0.14525 | 0.14525 | 0.0 | 15.76 Comm | 0.036313 | 0.036313 | 0.036313 | 0.0 | 3.94 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.06 Other | | 0.07324 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 162 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767413 -2305.5694 -2305.5694 571.27492 -38.158328 -27.050747 1779.0338 -2305.5694 0 1767500 -2305.5704 -2305.5704 -27.39628 26.028816 12.804506 -121.02216 -2305.5704 0 1767600 -2305.5704 -2305.5704 -0.59270023 5.4229017 -4.9165235 -2.2844789 -2305.5704 0 1767700 -2305.5704 -2305.5704 -1.3196466 -0.30906008 -3.4970955 -0.15278415 -2305.5704 0 1767800 -2305.5704 -2305.5704 0.68506484 1.2116589 0.55163371 0.29190189 -2305.5704 0 1767900 -2305.5704 -2305.5704 -0.15532872 -0.026479242 0.1209711 -0.56047801 -2305.5704 0 1767934 -2305.5704 -2305.5704 0.078832315 0.0098302363 0.40029023 -0.17362352 -2305.5704 0 Loop time of 0.764186 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.56935784 -2305.57039212 -2305.57039212 Force two-norm initial, final = 1.99637 0.000541555 Force max component initial, final = 1.93041 0.000434371 Final line search alpha, max atom move = 1 0.000434371 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57063 | 0.57063 | 0.57063 | 0.0 | 74.67 Neigh | 0.099716 | 0.099716 | 0.099716 | 0.0 | 13.05 Comm | 0.029725 | 0.029725 | 0.029725 | 0.0 | 3.89 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.06 Other | | 0.06356 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 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 : 1767934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767934 -2305.625 -2305.625 -282.15796 77.245948 -3.6388962 -920.08093 -2305.625 0 1768000 -2305.6253 -2305.6253 -5.5168221 3.8300656 -3.9322071 -16.448325 -2305.6253 0 1768100 -2305.6253 -2305.6253 -0.89919907 -2.3505161 0.68330178 -1.0303829 -2305.6253 0 1768200 -2305.6253 -2305.6253 0.079829813 -0.12548392 0.10209479 0.26287857 -2305.6253 0 1768300 -2305.6253 -2305.6253 0.021816694 0.2150764 0.15394884 -0.30357516 -2305.6253 0 1768400 -2305.6253 -2305.6253 -0.00052941694 -0.00076873408 -0.00041707136 -0.00040244538 -2305.6253 0 1768500 -2305.6253 -2305.6253 2.1873961e-05 -8.6426373e-06 -7.9757481e-05 0.000154022 -2305.6253 0 1768538 -2305.6253 -2305.6253 1.7942082e-06 2.6506648e-06 -2.1330318e-07 2.9452628e-06 -2305.6253 0 Loop time of 0.840206 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 = -2305.62504932 -2305.62533429 -2305.62533429 Force two-norm initial, final = 1.03615 4.76587e-09 Force max component initial, final = 0.998418 3.19603e-09 Final line search alpha, max atom move = 1 3.19603e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66159 | 0.66159 | 0.66159 | 0.0 | 78.74 Neigh | 0.072836 | 0.072836 | 0.072836 | 0.0 | 8.67 Comm | 0.031504 | 0.031504 | 0.031504 | 0.0 | 3.75 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.06 Other | | 0.07367 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59479 ave 59479 max 59479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59479 Ave neighs/atom = 512.75 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 : 1768538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768538 -2305.8332 -2305.8332 -1063.5404 286.65518 -22.776383 -3454.4999 -2305.8332 0 1768600 -2305.8373 -2305.8373 -24.897879 -13.762545 -144.08086 83.14977 -2305.8373 0 1768700 -2305.8374 -2305.8374 -3.6184372 45.755358 -27.66538 -28.945289 -2305.8374 0 1768800 -2305.8374 -2305.8374 0.30964906 1.7687958 -2.4108082 1.5709596 -2305.8374 0 1768900 -2305.8374 -2305.8374 0.0155474 -0.038214687 -0.093053696 0.17791058 -2305.8374 0 1769000 -2305.8374 -2305.8374 0.049237481 -0.032912635 0.034233554 0.14639152 -2305.8374 0 1769100 -2305.8374 -2305.8374 0.039003676 0.053420773 0.0088644279 0.054725826 -2305.8374 0 1769200 -2305.8374 -2305.8374 0.00093860987 0.0015012977 0.0024072495 -0.0010927176 -2305.8374 0 1769300 -2305.8374 -2305.8374 0.00051231042 0.00021193153 0.0001530348 0.0011719649 -2305.8374 0 1769400 -2305.8374 -2305.8374 -1.8995699e-07 -1.5371366e-07 -1.8742599e-07 -2.2873131e-07 -2305.8374 0 1769500 -2305.8374 -2305.8374 1.1688896e-08 9.1511711e-09 8.6368833e-09 1.7278634e-08 -2305.8374 0 1769502 -2305.8374 -2305.8374 5.3792536e-08 9.3229679e-08 2.138861e-08 4.6759319e-08 -2305.8374 0 Loop time of 1.32009 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.83319247 -2305.83740573 -2305.83740573 Force two-norm initial, final = 3.89535 1.18369e-10 Force max component initial, final = 3.74853 1.01155e-10 Final line search alpha, max atom move = 1 1.01155e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0534 | 1.0534 | 1.0534 | 0.0 | 79.80 Neigh | 0.10116 | 0.10116 | 0.10116 | 0.0 | 7.66 Comm | 0.048553 | 0.048553 | 0.048553 | 0.0 | 3.68 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.06 Other | | 0.116 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59441 ave 59441 max 59441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59441 Ave neighs/atom = 512.422 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769502 -2306.1992 -2306.1992 -1890.4592 494.57576 -63.247862 -6102.7056 -2306.1992 0 1769600 -2306.212 -2306.212 -60.916131 -89.001305 -21.611834 -72.135255 -2306.212 0 1769700 -2306.2122 -2306.2122 2.1665894 1.7627498 2.8462954 1.8907232 -2306.2122 0 1769800 -2306.2122 -2306.2122 -1.4785875 -1.6312999 -0.16242748 -2.6420353 -2306.2122 0 1769900 -2306.2122 -2306.2122 -0.1847334 -0.79696744 0.17520159 0.06756564 -2306.2122 0 1770000 -2306.2122 -2306.2122 0.013205914 -0.1089807 0.13739982 0.011198627 -2306.2122 0 1770100 -2306.2122 -2306.2122 -0.015649406 -0.078333472 0.061867358 -0.030482103 -2306.2122 0 1770200 -2306.2122 -2306.2122 0.0092683912 -0.0071411223 0.022060086 0.01288621 -2306.2122 0 1770300 -2306.2122 -2306.2122 -2.3258761e-05 1.6917436e-05 -6.6772047e-05 -1.9921672e-05 -2306.2122 0 1770360 -2306.2122 -2306.2122 4.1391873e-06 1.6764996e-06 3.4121553e-06 7.328907e-06 -2306.2122 0 Loop time of 1.2498 on 1 procs for 858 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.19918967 -2306.21217884 -2306.21217884 Force two-norm initial, final = 6.87073 9.1666e-09 Force max component initial, final = 6.62152 7.95192e-09 Final line search alpha, max atom move = 1 7.95192e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94029 | 0.94029 | 0.94029 | 0.0 | 75.24 Neigh | 0.1573 | 0.1573 | 0.1573 | 0.0 | 12.59 Comm | 0.047671 | 0.047671 | 0.047671 | 0.0 | 3.81 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.06 Other | | 0.1037 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59473 ave 59473 max 59473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59473 Ave neighs/atom = 512.698 Neighbor list builds = 176 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 : 1770360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770360 -2306.728 -2306.728 -2627.1876 727.27578 -82.227836 -8526.6109 -2306.728 0 1770400 -2306.7529 -2306.7529 -271.96529 -994.17885 544.34224 -366.05927 -2306.7529 0 1770500 -2306.7543 -2306.7543 57.422357 78.530946 38.496684 55.239442 -2306.7543 0 1770600 -2306.7543 -2306.7543 -2.4932651 -6.9879517 2.4564926 -2.9483361 -2306.7543 0 1770700 -2306.7543 -2306.7543 -6.7680831 -6.9048914 -10.20908 -3.1902782 -2306.7543 0 1770800 -2306.7543 -2306.7543 0.23350964 0.40932257 0.26858745 0.022618914 -2306.7543 0 1770900 -2306.7543 -2306.7543 0.035354272 0.042895482 0.058197871 0.0049694617 -2306.7543 0 1771000 -2306.7543 -2306.7543 -0.029037434 -0.043146309 -0.0093469439 -0.03461905 -2306.7543 0 1771100 -2306.7543 -2306.7543 0.0045440978 0.0019882372 0.01277005 -0.0011259939 -2306.7543 0 1771200 -2306.7543 -2306.7543 -2.0703647e-07 -1.7219148e-05 2.3996556e-05 -7.3985177e-06 -2306.7543 0 1771268 -2306.7543 -2306.7543 3.4498986e-08 -4.0843208e-09 7.7617623e-09 9.9819516e-08 -2306.7543 0 Loop time of 1.2947 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.72803756 -2306.75432843 -2306.75432843 Force two-norm initial, final = 9.61059 2.96659e-10 Force max component initial, final = 9.24994 1.08287e-10 Final line search alpha, max atom move = 1 1.08287e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9929 | 0.9929 | 0.9929 | 0.0 | 76.69 Neigh | 0.14234 | 0.14234 | 0.14234 | 0.0 | 10.99 Comm | 0.048983 | 0.048983 | 0.048983 | 0.0 | 3.78 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.06 Other | | 0.1095 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59393 ave 59393 max 59393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59393 Ave neighs/atom = 512.009 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771268 -2307.4276 -2307.4276 -3419.7279 846.71343 -41.120401 -11064.777 -2307.4276 0 1771300 -2307.4681 -2307.4681 -191.32484 -138.32862 -15.20311 -420.44279 -2307.4681 0 1771400 -2307.4722 -2307.4722 54.911571 31.477538 81.955264 51.301913 -2307.4722 0 1771500 -2307.4724 -2307.4724 -18.673836 0.56126532 3.2737727 -59.856546 -2307.4724 0 1771600 -2307.4724 -2307.4724 0.068966181 5.8029953 -6.6680527 1.0719559 -2307.4724 0 1771700 -2307.4724 -2307.4724 0.16359037 -0.18130181 0.72633607 -0.054263146 -2307.4724 0 1771745 -2307.4724 -2307.4724 -0.14145146 -0.12290355 -0.065822853 -0.23562797 -2307.4724 0 Loop time of 0.81925 on 1 procs for 477 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.42763108 -2307.47237633 -2307.47237633 Force two-norm initial, final = 12.4592 0.000478094 Force max component initial, final = 12.0006 0.000255555 Final line search alpha, max atom move = 1 0.000255555 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52336 | 0.52336 | 0.52336 | 0.0 | 63.88 Neigh | 0.20249 | 0.20249 | 0.20249 | 0.0 | 24.72 Comm | 0.034581 | 0.034581 | 0.034581 | 0.0 | 4.22 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.05 Other | | 0.05831 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59409 ave 59409 max 59409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59409 Ave neighs/atom = 512.147 Neighbor list builds = 228 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771745 -2308.3074 -2308.3074 -4253.0691 857.61006 -73.949605 -13542.868 -2308.3074 0 1771800 -2308.3731 -2308.3731 54.151989 10.165657 137.05849 15.231823 -2308.3731 0 1771900 -2308.3757 -2308.3757 -51.62069 -106.01729 -104.92216 56.07738 -2308.3757 0 1772000 -2308.3758 -2308.3758 3.9558875 8.1992939 -2.9694398 6.6378084 -2308.3758 0 1772100 -2308.3758 -2308.3758 9.7507912 5.1940464 6.3318081 17.726519 -2308.3758 0 1772200 -2308.3758 -2308.3758 -1.0282397 -1.1803442 0.73187872 -2.6362537 -2308.3758 0 1772300 -2308.3758 -2308.3758 -0.19447474 -0.016989487 -0.1842361 -0.38219862 -2308.3758 0 1772396 -2308.3758 -2308.3758 -0.09662385 -0.066277216 -0.17328925 -0.05030508 -2308.3758 0 Loop time of 1.03454 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 = -2308.30741658 -2308.3757968 -2308.3757968 Force two-norm initial, final = 15.2379 0.000300761 Force max component initial, final = 14.6838 0.000187825 Final line search alpha, max atom move = 1 0.000187825 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71284 | 0.71284 | 0.71284 | 0.0 | 68.90 Neigh | 0.19958 | 0.19958 | 0.19958 | 0.0 | 19.29 Comm | 0.042037 | 0.042037 | 0.042037 | 0.0 | 4.06 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.06 Other | | 0.07936 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59431 ave 59431 max 59431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59431 Ave neighs/atom = 512.336 Neighbor list builds = 225 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772396 -2309.3778 -2309.3778 -5005.1242 898.15489 5.2140489 -15918.742 -2309.3778 0 1772400 -2309.4315 -2309.4315 6456.9877 9837.4744 13205.48 -3671.9915 -2309.4315 0 1772500 -2309.4744 -2309.4744 223.20066 171.16349 292.79536 205.64311 -2309.4744 0 1772600 -2309.4747 -2309.4747 -27.576682 24.002286 -66.940103 -39.792229 -2309.4747 0 1772700 -2309.4747 -2309.4747 2.9998706 0.053090496 3.7114417 5.2350798 -2309.4747 0 1772800 -2309.4747 -2309.4747 -1.1695471 -2.2062994 -6.7617978 5.459456 -2309.4747 0 1772900 -2309.4747 -2309.4747 0.047507138 0.33477634 0.46471745 -0.65697238 -2309.4747 0 1772952 -2309.4747 -2309.4747 0.12981949 1.1348775 -0.16034628 -0.58507278 -2309.4747 0 Loop time of 0.899542 on 1 procs for 556 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.37782973 -2309.47474735 -2309.47474735 Force two-norm initial, final = 17.91 0.00152161 Force max component initial, final = 17.2533 0.00122942 Final line search alpha, max atom move = 1 0.00122942 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60986 | 0.60986 | 0.60986 | 0.0 | 67.80 Neigh | 0.18324 | 0.18324 | 0.18324 | 0.0 | 20.37 Comm | 0.037354 | 0.037354 | 0.037354 | 0.0 | 4.15 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.05 Other | | 0.06848 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 206 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772952 -2310.6483 -2310.6483 -5822.4782 750.41501 13.298691 -18231.148 -2310.6483 0 1773000 -2310.7691 -2310.7691 -837.3045 -1601.7038 -268.53118 -641.67854 -2310.7691 0 1773100 -2310.7781 -2310.7781 -136.28594 -199.77363 -113.22272 -95.861453 -2310.7781 0 1773200 -2310.7783 -2310.7783 22.73116 22.782221 29.445621 15.965637 -2310.7783 0 1773300 -2310.7783 -2310.7783 -8.4764441 -8.9112274 -15.153886 -1.3642191 -2310.7783 0 1773400 -2310.7783 -2310.7783 -7.0885922 -13.424974 -2.5133215 -5.3274811 -2310.7783 0 1773500 -2310.7783 -2310.7783 -0.069923027 -0.029060447 -0.10694691 -0.073761728 -2310.7783 0 1773504 -2310.7783 -2310.7783 0.027728363 -0.25412215 0.21955164 0.1177556 -2310.7783 0 Loop time of 0.92235 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 = -2310.64834398 -2310.77832526 -2310.77832526 Force two-norm initial, final = 20.5039 0.000390644 Force max component initial, final = 19.7508 0.000275147 Final line search alpha, max atom move = 1 0.000275147 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60714 | 0.60714 | 0.60714 | 0.0 | 65.83 Neigh | 0.20741 | 0.20741 | 0.20741 | 0.0 | 22.49 Comm | 0.038849 | 0.038849 | 0.038849 | 0.0 | 4.21 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.05 Other | | 0.06836 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 Neighbor list builds = 233 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773504 -2312.1228 -2312.1228 -6696.6904 392.52799 71.485871 -20554.085 -2312.1228 0 1773600 -2312.2882 -2312.2882 -738.46059 -208.73005 -728.17528 -1278.4764 -2312.2882 0 1773700 -2312.2897 -2312.2897 46.694813 82.261974 15.848055 41.97441 -2312.2897 0 1773800 -2312.2897 -2312.2897 8.0774466 6.0145587 8.0689621 10.148819 -2312.2897 0 1773900 -2312.2898 -2312.2898 2.4512855 4.5080493 6.631407 -3.7855997 -2312.2898 0 1774000 -2312.2898 -2312.2898 0.96426899 0.70364839 1.917357 0.27180154 -2312.2898 0 1774100 -2312.2898 -2312.2898 -1.4690298 -0.84445303 -1.038073 -2.5245635 -2312.2898 0 1774183 -2312.2898 -2312.2898 -0.11364649 -0.074407403 -0.36689349 0.10036143 -2312.2898 0 Loop time of 1.10327 on 1 procs for 679 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.12276595 -2312.28976552 -2312.28976552 Force two-norm initial, final = 23.0969 0.000478643 Force max component initial, final = 22.2561 0.000397074 Final line search alpha, max atom move = 1 0.000397074 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73656 | 0.73656 | 0.73656 | 0.0 | 66.76 Neigh | 0.23586 | 0.23586 | 0.23586 | 0.0 | 21.38 Comm | 0.046405 | 0.046405 | 0.046405 | 0.0 | 4.21 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.05 Other | | 0.08378 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 267 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774183 -2313.7962 -2313.7962 -7359.2218 -78.852451 199.15867 -22197.972 -2313.7962 0 1774200 -2313.9662 -2313.9662 -242.45915 -381.86579 355.66458 -701.17624 -2313.9662 0 1774300 -2313.9972 -2313.9972 566.84409 901.92342 677.29769 121.31116 -2313.9972 0 1774400 -2313.998 -2313.998 -169.87686 -135.76878 -276.95184 -96.909947 -2313.998 0 1774500 -2313.9981 -2313.9981 117.07973 143.59477 143.39596 64.248479 -2313.9981 0 1774600 -2313.9981 -2313.9981 -0.95299131 -2.8066615 1.2075 -1.2598125 -2313.9981 0 1774700 -2313.9981 -2313.9981 2.2244459 5.5908549 -0.59614545 1.6786282 -2313.9981 0 1774800 -2313.9981 -2313.9981 0.21142531 -0.61791777 0.2612715 0.99092221 -2313.9981 0 1774900 -2313.9981 -2313.9981 -0.28305921 -0.37195281 -0.78840761 0.3111828 -2313.9981 0 1774905 -2313.9981 -2313.9981 -0.0035586549 -0.016391986 -0.021597209 0.027313231 -2313.9981 0 Loop time of 1.19205 on 1 procs for 722 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.7961928 -2313.99808374 -2313.99808374 Force two-norm initial, final = 24.9662 8.23685e-05 Force max component initial, final = 24.0225 2.95593e-05 Final line search alpha, max atom move = 1 2.95593e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78483 | 0.78483 | 0.78483 | 0.0 | 65.84 Neigh | 0.26804 | 0.26804 | 0.26804 | 0.0 | 22.49 Comm | 0.049924 | 0.049924 | 0.049924 | 0.0 | 4.19 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.05 Other | | 0.08846 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 303 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774905 -2315.6353 -2315.6353 -7885.7538 -743.00594 468.92495 -23383.181 -2315.6353 0 1775000 -2315.8603 -2315.8603 30.138926 -120.27538 -193.68532 404.37748 -2315.8603 0 1775100 -2315.8648 -2315.8648 43.048324 83.873029 23.435278 21.836664 -2315.8648 0 1775200 -2315.8649 -2315.8649 51.503219 95.177824 -2.6696185 62.00145 -2315.8649 0 1775300 -2315.8649 -2315.8649 -3.2694325 -2.5959701 -4.5880666 -2.6242607 -2315.8649 0 1775400 -2315.8649 -2315.8649 -1.0880793 -0.9777931 -1.2607106 -1.0257343 -2315.8649 0 1775500 -2315.8649 -2315.8649 1.0255954 -0.79853291 2.1966781 1.678641 -2315.8649 0 1775600 -2315.8649 -2315.8649 0.26090083 -0.1630892 0.54488856 0.40090313 -2315.8649 0 1775678 -2315.8649 -2315.8649 0.050432426 0.017365233 0.072548037 0.061384007 -2315.8649 0 Loop time of 1.28102 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.6352868 -2315.86486501 -2315.86486501 Force two-norm initial, final = 26.3316 0.000164162 Force max component initial, final = 25.2897 7.84178e-05 Final line search alpha, max atom move = 1 7.84178e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84152 | 0.84152 | 0.84152 | 0.0 | 65.69 Neigh | 0.29089 | 0.29089 | 0.29089 | 0.0 | 22.71 Comm | 0.053545 | 0.053545 | 0.053545 | 0.0 | 4.18 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.05 Other | | 0.09427 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 328 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775678 -2317.571 -2317.571 -8155.9774 -1610.9521 856.76816 -23713.748 -2317.571 0 1775700 -2317.7825 -2317.7825 -100.48627 -778.60871 361.87419 115.27571 -2317.7825 0 1775800 -2317.8098 -2317.8098 265.01334 103.72348 -76.820691 768.13722 -2317.8098 0 1775900 -2317.8102 -2317.8102 -20.419446 -40.059425 -83.446758 62.247844 -2317.8102 0 1776000 -2317.8102 -2317.8102 -27.580383 -80.794708 -18.370396 16.423955 -2317.8102 0 1776100 -2317.8102 -2317.8102 -7.3417721 -18.717915 2.9833785 -6.2907802 -2317.8102 0 1776200 -2317.8102 -2317.8102 0.5449985 -0.014961067 1.4647295 0.18522709 -2317.8102 0 1776300 -2317.8102 -2317.8102 0.10292288 0.16384363 -0.034478446 0.17940345 -2317.8102 0 1776400 -2317.8102 -2317.8102 -0.0074395315 -0.0091145072 -0.0073541355 -0.0058499518 -2317.8102 0 1776500 -2317.8102 -2317.8102 -1.3173921e-05 -2.3458331e-05 2.3984798e-05 -4.0048229e-05 -2317.8102 0 1776600 -2317.8102 -2317.8102 3.8244852e-07 1.5550682e-06 5.4615587e-08 -4.6233827e-07 -2317.8102 0 1776692 -2317.8102 -2317.8102 4.904769e-08 5.63121e-08 6.5051893e-08 2.5779078e-08 -2317.8102 0 Loop time of 1.51905 on 1 procs for 1014 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.57102904 -2317.81023873 -2317.81023873 Force two-norm initial, final = 26.7669 1.18565e-10 Force max component initial, final = 25.631 7.02695e-11 Final line search alpha, max atom move = 1 7.02695e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1028 | 1.1028 | 1.1028 | 0.0 | 72.60 Neigh | 0.23227 | 0.23227 | 0.23227 | 0.0 | 15.29 Comm | 0.059988 | 0.059988 | 0.059988 | 0.0 | 3.95 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.06 Other | | 0.123 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 262 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776692 -2319.4735 -2319.4735 -7785.256 -2714.9104 1578.3032 -22219.161 -2319.4735 0 1776700 -2319.6222 -2319.6222 1604.2235 6248.2827 4988.8471 -6424.4593 -2319.6222 0 1776800 -2319.6857 -2319.6857 -519.07011 -592.33162 1031.2344 -1996.1131 -2319.6857 0 1776900 -2319.689 -2319.689 31.766122 46.174958 18.316003 30.807404 -2319.689 0 1777000 -2319.6892 -2319.6892 -2.4858334 84.822832 -74.2748 -18.005532 -2319.6892 0 1777100 -2319.6892 -2319.6892 -0.26060218 -0.20878975 2.2914192 -2.864436 -2319.6892 0 1777200 -2319.6892 -2319.6892 -0.12806946 -0.29507896 0.23096156 -0.32009099 -2319.6892 0 1777300 -2319.6892 -2319.6892 -1.6023787 -1.4280777 -1.7658261 -1.6132323 -2319.6892 0 1777400 -2319.6892 -2319.6892 0.0023722981 -0.0028894034 -0.013210823 0.02321712 -2319.6892 0 1777500 -2319.6892 -2319.6892 0.049470659 4.8522248e-05 0.113441 0.034922453 -2319.6892 0 1777600 -2319.6892 -2319.6892 0.027895853 -0.0010024205 0.020187594 0.064502386 -2319.6892 0 1777700 -2319.6892 -2319.6892 0.0077098796 0.0057483076 -0.0053297722 0.022711103 -2319.6892 0 1777800 -2319.6892 -2319.6892 -0.00044560477 -0.00024468933 -0.00067374098 -0.00041838401 -2319.6892 0 Loop time of 1.66257 on 1 procs for 1108 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.47345142 -2319.68918976 -2319.68918976 Force two-norm initial, final = 25.274 9.39787e-07 Force max component initial, final = 24.0006 7.27321e-07 Final line search alpha, max atom move = 1 7.27321e-07 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2059 | 1.2059 | 1.2059 | 0.0 | 72.53 Neigh | 0.25606 | 0.25606 | 0.25606 | 0.0 | 15.40 Comm | 0.065412 | 0.065412 | 0.065412 | 0.0 | 3.93 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.06 Other | | 0.134 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 289 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777800 -2321.144 -2321.144 -6737.8535 -3970.4722 2580.0774 -18823.166 -2321.144 0 1777900 -2321.2973 -2321.2973 -358.83603 397.19312 -1909.0948 435.39361 -2321.2973 0 1778000 -2321.2993 -2321.2993 -51.967128 32.937396 -119.37033 -69.468449 -2321.2993 0 1778100 -2321.2994 -2321.2994 0.60994802 -67.799458 28.824534 40.804768 -2321.2994 0 1778200 -2321.2994 -2321.2994 -10.523624 -14.719324 -12.853805 -3.9977436 -2321.2994 0 1778300 -2321.2994 -2321.2994 1.9885196 4.5137778 0.92844943 0.52333175 -2321.2994 0 1778400 -2321.2994 -2321.2994 0.76307312 1.2673483 0.21744508 0.80442594 -2321.2994 0 1778500 -2321.2994 -2321.2994 -0.10276601 -0.45122082 0.10107771 0.041845085 -2321.2994 0 1778600 -2321.2994 -2321.2994 -0.050398184 -0.099210272 0.24137596 -0.29336024 -2321.2994 0 1778650 -2321.2994 -2321.2994 0.025715402 -0.023995872 0.067618803 0.033523275 -2321.2994 0 Loop time of 1.34751 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 = -2321.14402742 -2321.29937682 -2321.29937682 Force two-norm initial, final = 21.8424 0.000101802 Force max component initial, final = 20.3206 7.29565e-05 Final line search alpha, max atom move = 1 7.29565e-05 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92809 | 0.92809 | 0.92809 | 0.0 | 68.87 Neigh | 0.26089 | 0.26089 | 0.26089 | 0.0 | 19.36 Comm | 0.054074 | 0.054074 | 0.054074 | 0.0 | 4.01 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.05 Other | | 0.1036 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 294 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778650 -2322.3449 -2322.3449 -5036.7033 -5324.2376 3665.2819 -13451.154 -2322.3449 0 1778700 -2322.417 -2322.417 59.113679 229.61367 34.659672 -86.932304 -2322.417 0 1778800 -2322.4213 -2322.4213 -98.873941 -110.09318 -336.56576 150.03711 -2322.4213 0 1778900 -2322.4215 -2322.4215 -4.0966693 2.5169182 -13.057857 -1.7490696 -2322.4215 0 1779000 -2322.4215 -2322.4215 -0.4566027 -11.073466 8.7226541 0.98100357 -2322.4215 0 1779100 -2322.4215 -2322.4215 2.4747299 6.5273692 0.093716889 0.80310364 -2322.4215 0 1779200 -2322.4215 -2322.4215 -0.85620625 -4.2602413 -0.22273512 1.9143577 -2322.4215 0 1779300 -2322.4215 -2322.4215 0.12849926 0.11221209 0.11803448 0.1552512 -2322.4215 0 1779400 -2322.4215 -2322.4215 0.039928592 -0.0021368589 0.092918333 0.029004303 -2322.4215 0 1779500 -2322.4215 -2322.4215 -0.00011803433 -0.00017195837 -0.00010361296 -7.8531654e-05 -2322.4215 0 1779521 -2322.4215 -2322.4215 -4.0253161e-05 -0.00012266549 -9.4494334e-05 9.6400346e-05 -2322.4215 0 Loop time of 1.38891 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.34493211 -2322.42149003 -2322.42149003 Force two-norm initial, final = 16.6889 2.67041e-07 Force max component initial, final = 14.5146 1.32335e-07 Final line search alpha, max atom move = 1 1.32335e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95089 | 0.95089 | 0.95089 | 0.0 | 68.46 Neigh | 0.27262 | 0.27262 | 0.27262 | 0.0 | 19.63 Comm | 0.057326 | 0.057326 | 0.057326 | 0.0 | 4.13 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.05 Other | | 0.1071 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 308 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779521 -2322.9036 -2322.9036 -2219.2056 -5750.1247 4995.8221 -5903.3142 -2322.9036 0 1779600 -2322.9193 -2322.9193 -202.6848 -99.162299 -252.10579 -256.78631 -2322.9193 0 1779700 -2322.9195 -2322.9195 -2.5552935 17.772223 -1.7359263 -23.702177 -2322.9195 0 1779800 -2322.9195 -2322.9195 -2.4069125 -0.63222166 3.0687289 -9.6572449 -2322.9195 0 1779900 -2322.9195 -2322.9195 49.872914 54.325282 51.294042 43.99942 -2322.9195 0 1780000 -2322.9195 -2322.9195 0.015144741 0.023818624 0.011721673 0.0098939263 -2322.9195 0 1780100 -2322.9195 -2322.9195 0.0014982614 0.0018204289 0.00023087567 0.0024434796 -2322.9195 0 1780200 -2322.9195 -2322.9195 5.3557353e-05 2.8072216e-06 -4.7117738e-05 0.00020498257 -2322.9195 0 1780233 -2322.9195 -2322.9195 -2.2793746e-07 8.961232e-07 3.8047656e-06 -5.3847012e-06 -2322.9195 0 Loop time of 1.09232 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.90359996 -2322.91951318 -2322.91951318 Force two-norm initial, final = 10.5825 7.83587e-09 Force max component initial, final = 6.36797 5.80878e-09 Final line search alpha, max atom move = 1 5.80878e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77897 | 0.77897 | 0.77897 | 0.0 | 71.31 Neigh | 0.18119 | 0.18119 | 0.18119 | 0.0 | 16.59 Comm | 0.043881 | 0.043881 | 0.043881 | 0.0 | 4.02 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.05 Other | | 0.08754 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60018 ave 60018 max 60018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60018 Ave neighs/atom = 517.397 Neighbor list builds = 204 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780233 -2322.8141 -2322.8141 468.1718 -5804.0083 5886.8678 1321.6559 -2322.8141 0 1780300 -2322.8164 -2322.8164 56.644651 28.381956 105.50395 36.048048 -2322.8164 0 1780400 -2322.8165 -2322.8165 -0.36640103 15.819337 -5.2494563 -11.669084 -2322.8165 0 1780500 -2322.8165 -2322.8165 -3.2743048 -1.4690949 -5.0608107 -3.2930088 -2322.8165 0 1780600 -2322.8165 -2322.8165 0.10785471 0.66038656 0.031854722 -0.36867715 -2322.8165 0 1780687 -2322.8165 -2322.8165 -0.006117556 -0.014068019 -0.0054064096 0.0011217607 -2322.8165 0 Loop time of 0.691481 on 1 procs for 454 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.81411458 -2322.81645438 -2322.81645438 Force two-norm initial, final = 9.04063 2.84198e-05 Force max component initial, final = 6.34939 1.51778e-05 Final line search alpha, max atom move = 1 1.51778e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50128 | 0.50128 | 0.50128 | 0.0 | 72.49 Neigh | 0.10659 | 0.10659 | 0.10659 | 0.0 | 15.41 Comm | 0.027408 | 0.027408 | 0.027408 | 0.0 | 3.96 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.06 Other | | 0.05572 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 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 : 1780687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780687 -2323.1219 -2323.1219 -1386.9621 -248.01178 -178.31168 -3734.5628 -2323.1219 0 1780700 -2323.1266 -2323.1266 158.28693 -501.37365 259.90904 716.32541 -2323.1266 0 1780800 -2323.1277 -2323.1277 4.1190131 14.583217 -3.6705492 1.4443713 -2323.1277 0 1780900 -2323.1277 -2323.1277 -9.0471457 -11.843101 -6.1784242 -9.119912 -2323.1277 0 1781000 -2323.1277 -2323.1277 -0.57017412 -0.50851872 -0.38388987 -0.81811378 -2323.1277 0 1781100 -2323.1277 -2323.1277 0.0012294562 0.20488184 -0.14235433 -0.058839146 -2323.1277 0 1781125 -2323.1277 -2323.1277 -0.0072716317 -0.0098059173 -0.0079007196 -0.0041082584 -2323.1277 0 Loop time of 0.713847 on 1 procs for 438 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.12190902 -2323.12771501 -2323.12771501 Force two-norm initial, final = 4.23259 2.29531e-05 Force max component initial, final = 4.02809 1.05757e-05 Final line search alpha, max atom move = 1 1.05757e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4839 | 0.4839 | 0.4839 | 0.0 | 67.79 Neigh | 0.14597 | 0.14597 | 0.14597 | 0.0 | 20.45 Comm | 0.029434 | 0.029434 | 0.029434 | 0.0 | 4.12 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.05 Other | | 0.05408 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 164 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 : 1781125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781125 -2322.627 -2322.627 2281.9729 -5597.6955 6391.9343 6051.6799 -2322.627 0 1781200 -2322.6425 -2322.6425 -65.064896 -194.64439 -47.164722 46.614425 -2322.6425 0 1781300 -2322.6428 -2322.6428 -5.4275652 -4.4101119 -2.2079461 -9.6646377 -2322.6428 0 1781400 -2322.6428 -2322.6428 3.9014024 5.9523183 -2.6108282 8.3627171 -2322.6428 0 1781500 -2322.6428 -2322.6428 0.83990996 0.77539079 0.95614053 0.78819856 -2322.6428 0 1781600 -2322.6428 -2322.6428 0.10337786 0.015832267 0.35623089 -0.06192958 -2322.6428 0 1781700 -2322.6428 -2322.6428 -0.0052658785 0.01432575 0.015863527 -0.045986912 -2322.6428 0 1781776 -2322.6428 -2322.6428 -0.012525771 -0.010134001 -0.0087580998 -0.018685212 -2322.6428 0 Loop time of 1.01369 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 = -2322.6269869 -2322.6428467 -2322.6428467 Force two-norm initial, final = 11.4344 2.52015e-05 Force max component initial, final = 6.89376 2.01513e-05 Final line search alpha, max atom move = 1 2.01513e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71905 | 0.71905 | 0.71905 | 0.0 | 70.93 Neigh | 0.17486 | 0.17486 | 0.17486 | 0.0 | 17.25 Comm | 0.0401 | 0.0401 | 0.0401 | 0.0 | 3.96 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.05 Other | | 0.07902 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 196 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781776 -2321.8756 -2321.8756 3698.5474 -4564.622 6180.6936 9479.5705 -2321.8756 0 1781800 -2321.9055 -2321.9055 -81.958841 -1227.1321 -294.20501 1275.4605 -2321.9055 0 1781900 -2321.9101 -2321.9101 54.254156 -148.61925 -274.8659 586.24762 -2321.9101 0 1782000 -2321.9102 -2321.9102 -0.85564182 -10.149345 1.8390288 5.7433905 -2321.9102 0 1782100 -2321.9102 -2321.9102 6.1515294 10.975063 0.30191636 7.1776091 -2321.9102 0 1782200 -2321.9102 -2321.9102 -0.55760992 2.6579407 0.91271955 -5.2434901 -2321.9102 0 1782300 -2321.9102 -2321.9102 -0.08230521 -0.12132415 -0.45653232 0.33094085 -2321.9102 0 1782400 -2321.9102 -2321.9102 0.10839634 0.10687088 0.27294046 -0.054622326 -2321.9102 0 1782411 -2321.9102 -2321.9102 -0.22398452 -0.30947976 0.028784247 -0.39125804 -2321.9102 0 Loop time of 0.998317 on 1 procs for 635 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.87558628 -2321.91017537 -2321.91017537 Force two-norm initial, final = 13.5315 0.000580892 Force max component initial, final = 10.2251 0.000422009 Final line search alpha, max atom move = 1 0.000422009 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7 | 0.7 | 0.7 | 0.0 | 70.12 Neigh | 0.18058 | 0.18058 | 0.18058 | 0.0 | 18.09 Comm | 0.039824 | 0.039824 | 0.039824 | 0.0 | 3.99 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.05 Other | | 0.07726 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59827 ave 59827 max 59827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59827 Ave neighs/atom = 515.75 Neighbor list builds = 202 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782411 -2321.0717 -2321.0717 4030.7631 -3886.6259 5490.0807 10488.834 -2321.0717 0 1782500 -2321.1117 -2321.1117 101.2487 268.0831 114.89185 -79.228858 -2321.1117 0 1782600 -2321.1128 -2321.1128 7.3441237 21.852975 3.5809466 -3.4015509 -2321.1128 0 1782700 -2321.1128 -2321.1128 -9.8149735 -6.4282852 -13.184791 -9.831844 -2321.1128 0 1782800 -2321.1128 -2321.1128 -0.97691307 0.041099622 -0.80637535 -2.1654635 -2321.1128 0 1782900 -2321.1128 -2321.1128 2.7671766 1.829694 4.4657809 2.0060549 -2321.1128 0 1783000 -2321.1128 -2321.1128 0.017369767 0.00066086796 0.024523749 0.026924683 -2321.1128 0 1783100 -2321.1128 -2321.1128 0.021223318 0.010326674 0.026370213 0.026973068 -2321.1128 0 1783175 -2321.1128 -2321.1128 7.1900665e-05 0.00031901448 -0.00014669755 4.3385071e-05 -2321.1128 0 Loop time of 1.1587 on 1 procs for 764 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.07166395 -2321.11279767 -2321.11279767 Force two-norm initial, final = 13.8775 7.4757e-07 Force max component initial, final = 11.3161 3.44314e-07 Final line search alpha, max atom move = 1 3.44314e-07 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83955 | 0.83955 | 0.83955 | 0.0 | 72.46 Neigh | 0.18068 | 0.18068 | 0.18068 | 0.0 | 15.59 Comm | 0.044919 | 0.044919 | 0.044919 | 0.0 | 3.88 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.06 Other | | 0.09273 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 202 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783175 -2320.3403 -2320.3403 3676.067 -3078.0776 4455.2928 9650.9859 -2320.3403 0 1783200 -2320.3713 -2320.3713 -48.948667 -1889.9539 1435.758 307.34988 -2320.3713 0 1783300 -2320.375 -2320.375 -270.91413 -329.0845 -294.55498 -189.10292 -2320.375 0 1783400 -2320.375 -2320.375 -3.0111142 -1.914083 -7.9938804 0.87462068 -2320.375 0 1783500 -2320.375 -2320.375 0.44322915 6.3604195 0.24393244 -5.2746645 -2320.375 0 1783600 -2320.375 -2320.375 0.46015423 0.72739446 -0.0021061027 0.65517432 -2320.375 0 1783700 -2320.375 -2320.375 -0.063104674 -0.047272101 -0.071267953 -0.070773968 -2320.375 0 1783800 -2320.375 -2320.375 -0.023293349 -0.024768209 -0.020200728 -0.02491111 -2320.375 0 1783898 -2320.375 -2320.375 -1.5820903e-05 -0.00043208385 0.00030816484 7.6456303e-05 -2320.375 0 Loop time of 1.11863 on 1 procs for 723 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.34033613 -2320.37504306 -2320.37504306 Force two-norm initial, final = 12.3602 7.37289e-06 Force max component initial, final = 10.4147 2.00973e-06 Final line search alpha, max atom move = 1 2.00973e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79431 | 0.79431 | 0.79431 | 0.0 | 71.01 Neigh | 0.19168 | 0.19168 | 0.19168 | 0.0 | 17.14 Comm | 0.044127 | 0.044127 | 0.044127 | 0.0 | 3.94 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.05 Other | | 0.08778 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 214 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783898 -2319.7461 -2319.7461 3008.5948 -2246.298 3382.0524 7890.0301 -2319.7461 0 1783900 -2319.7478 -2319.7478 56.272187 1289.9702 284.70256 -1405.8562 -2319.7478 0 1784000 -2319.7693 -2319.7693 -19.665632 60.889573 -95.972283 -23.914185 -2319.7693 0 1784100 -2319.7694 -2319.7694 11.873503 18.784419 18.025329 -1.1892387 -2319.7694 0 1784200 -2319.7694 -2319.7694 4.3707412 6.0654733 4.7718029 2.2749474 -2319.7694 0 1784300 -2319.7694 -2319.7694 -0.19767939 -0.4970847 -0.17846979 0.082516323 -2319.7694 0 1784400 -2319.7694 -2319.7694 -0.33870905 -0.55611453 -0.52766101 0.067648398 -2319.7694 0 1784500 -2319.7694 -2319.7694 -0.036154789 -0.02767996 0.00335335 -0.084137756 -2319.7694 0 1784600 -2319.7694 -2319.7694 -0.17234698 -0.22479628 -0.11693059 -0.17531408 -2319.7694 0 1784700 -2319.7694 -2319.7694 0.00021857681 0.00024473948 0.00019755658 0.00021343438 -2319.7694 0 1784800 -2319.7694 -2319.7694 8.2297679e-07 -6.9832613e-06 2.1483985e-06 7.3037931e-06 -2319.7694 0 1784869 -2319.7694 -2319.7694 -8.576225e-07 -1.5596884e-06 -7.9409009e-07 -2.1908905e-07 -2319.7694 0 Loop time of 1.39251 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.74610476 -2319.76940888 -2319.76940888 Force two-norm initial, final = 9.9246 1.93144e-09 Force max component initial, final = 8.5162 1.6839e-09 Final line search alpha, max atom move = 1 1.6839e-09 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0683 | 1.0683 | 1.0683 | 0.0 | 76.72 Neigh | 0.1539 | 0.1539 | 0.1539 | 0.0 | 11.05 Comm | 0.052272 | 0.052272 | 0.052272 | 0.0 | 3.75 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.06 Other | | 0.117 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 172 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784869 -2319.3275 -2319.3275 2159.0242 -1499.2326 2308.0444 5668.2608 -2319.3275 0 1784900 -2319.3384 -2319.3384 -45.867401 -12.764651 -25.845516 -98.992035 -2319.3384 0 1785000 -2319.3394 -2319.3394 -9.5281206 -16.583823 -14.913375 2.9128355 -2319.3394 0 1785100 -2319.3394 -2319.3394 -5.9838443 -5.4535489 -5.8049708 -6.6930132 -2319.3394 0 1785200 -2319.3394 -2319.3394 -0.62047453 -7.6607958 0.22414388 5.5752283 -2319.3394 0 1785300 -2319.3394 -2319.3394 -0.16343505 -0.13805496 0.22648717 -0.57873735 -2319.3394 0 1785400 -2319.3394 -2319.3394 -0.15081653 0.0087254368 -0.71577786 0.25460282 -2319.3394 0 1785500 -2319.3394 -2319.3394 -0.075800086 -0.10823115 0.033317301 -0.15248641 -2319.3394 0 1785600 -2319.3394 -2319.3394 0.02832725 0.049741541 0.026228467 0.0090117425 -2319.3394 0 1785700 -2319.3394 -2319.3394 -0.0014192804 0.012935427 -0.0077379356 -0.0094553324 -2319.3394 0 1785800 -2319.3394 -2319.3394 -2.2130998e-05 0.00020277597 -0.00030832603 3.9157072e-05 -2319.3394 0 1785836 -2319.3394 -2319.3394 -1.6314353e-05 -3.0408696e-05 -5.8601795e-07 -1.7948344e-05 -2319.3394 0 Loop time of 1.39657 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.32754314 -2319.33943118 -2319.33943118 Force two-norm initial, final = 7.04648 4.83188e-08 Force max component initial, final = 6.11921 3.28337e-08 Final line search alpha, max atom move = 1 3.28337e-08 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0606 | 1.0606 | 1.0606 | 0.0 | 75.94 Neigh | 0.16363 | 0.16363 | 0.16363 | 0.0 | 11.72 Comm | 0.053105 | 0.053105 | 0.053105 | 0.0 | 3.80 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.1182 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 Neighbor list builds = 182 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785836 -2319.104 -2319.104 1136.7302 -767.64254 1161.8936 3015.9397 -2319.104 0 1785900 -2319.1074 -2319.1074 -78.117625 -223.76754 59.274731 -69.860071 -2319.1074 0 1786000 -2319.1074 -2319.1074 -0.041082204 6.1901629 -5.7618264 -0.55158313 -2319.1074 0 1786100 -2319.1074 -2319.1074 -0.67217954 -0.49463041 -1.8829477 0.36103953 -2319.1074 0 1786170 -2319.1074 -2319.1074 0.51307429 0.48091305 0.51703513 0.5412747 -2319.1074 0 Loop time of 0.571093 on 1 procs for 334 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 = -2319.10396795 -2319.10744714 -2319.10744714 Force two-norm initial, final = 3.72114 0.00115679 Force max component initial, final = 3.25631 0.000584408 Final line search alpha, max atom move = 1 0.000584408 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36696 | 0.36696 | 0.36696 | 0.0 | 64.26 Neigh | 0.13805 | 0.13805 | 0.13805 | 0.0 | 24.17 Comm | 0.024406 | 0.024406 | 0.024406 | 0.0 | 4.27 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.04 Other | | 0.04136 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59739 ave 59739 max 59739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59739 Ave neighs/atom = 514.991 Neighbor list builds = 154 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786170 -2319.0815 -2319.0815 104.48047 -159.43778 127.22488 345.65432 -2319.0815 0 1786200 -2319.0815 -2319.0815 -1.0304121 -20.07839 14.649533 2.3376214 -2319.0815 0 1786300 -2319.0815 -2319.0815 -0.83712688 -6.4657063 2.8765664 1.0777593 -2319.0815 0 1786400 -2319.0815 -2319.0815 0.1845636 -0.22148686 -0.11977138 0.89494904 -2319.0815 0 1786500 -2319.0815 -2319.0815 0.019174082 -0.062841584 -0.081945392 0.20230922 -2319.0815 0 1786600 -2319.0815 -2319.0815 0.017370095 0.020439461 0.029920463 0.0017503614 -2319.0815 0 1786700 -2319.0815 -2319.0815 -0.0053771756 -0.0051847764 -0.013269921 0.0023231709 -2319.0815 0 1786800 -2319.0815 -2319.0815 -1.8414812e-05 0.00031337303 -0.00017995088 -0.00018866658 -2319.0815 0 1786886 -2319.0815 -2319.0815 0.00013544501 0.00014765085 0.00012631744 0.00013236675 -2319.0815 0 Loop time of 0.959542 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.08146037 -2319.0815127 -2319.0815127 Force two-norm initial, final = 0.450714 2.54275e-07 Force max component initial, final = 0.373229 1.59432e-07 Final line search alpha, max atom move = 1 1.59432e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80196 | 0.80196 | 0.80196 | 0.0 | 83.58 Neigh | 0.036136 | 0.036136 | 0.036136 | 0.0 | 3.77 Comm | 0.033617 | 0.033617 | 0.033617 | 0.0 | 3.50 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.06 Other | | 0.08711 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 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 : 1786886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786886 -2319.2601 -2319.2601 -841.15481 568.55385 -853.37914 -2238.6391 -2319.2601 0 1786900 -2319.2617 -2319.2617 -726.10866 -765.81877 -1114.3634 -298.14379 -2319.2617 0 1787000 -2319.2621 -2319.2621 8.5646268 9.9436922 19.305043 -3.5548549 -2319.2621 0 1787100 -2319.2621 -2319.2621 -4.0600156 -13.30868 1.067338 0.061295195 -2319.2621 0 1787200 -2319.2621 -2319.2621 1.094072 -0.47722405 2.2323003 1.5271397 -2319.2621 0 1787300 -2319.2621 -2319.2621 -0.096634498 -0.40630699 -0.41906991 0.53547341 -2319.2621 0 1787400 -2319.2621 -2319.2621 -0.081885054 0.033217499 -0.27961847 0.00074581294 -2319.2621 0 1787500 -2319.2621 -2319.2621 -2.4764273e-05 -0.00011071136 -8.1016252e-05 0.00011743479 -2319.2621 0 1787600 -2319.2621 -2319.2621 -5.9354923e-07 1.5967997e-06 6.6488799e-06 -1.0026327e-05 -2319.2621 0 1787653 -2319.2621 -2319.2621 2.3966708e-07 3.648987e-07 1.4331876e-07 2.1078378e-07 -2319.2621 0 Loop time of 1.14701 on 1 procs for 767 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.26011957 -2319.26205736 -2319.26205736 Force two-norm initial, final = 2.75563 6.32867e-10 Force max component initial, final = 2.41724 3.93984e-10 Final line search alpha, max atom move = 1 3.93984e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8584 | 0.8584 | 0.8584 | 0.0 | 74.84 Neigh | 0.14984 | 0.14984 | 0.14984 | 0.0 | 13.06 Comm | 0.043977 | 0.043977 | 0.043977 | 0.0 | 3.83 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.06 Other | | 0.09398 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59675 ave 59675 max 59675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59675 Ave neighs/atom = 514.44 Neighbor list builds = 166 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787653 -2319.6347 -2319.6347 -1834.1814 1206.8264 -1881.5855 -4827.7852 -2319.6347 0 1787700 -2319.6431 -2319.6431 155.48622 331.06734 81.62649 53.764825 -2319.6431 0 1787800 -2319.6436 -2319.6436 61.60938 40.026299 4.9724492 139.82939 -2319.6436 0 1787900 -2319.6436 -2319.6436 -0.26027255 -2.5603581 1.1848399 0.59470057 -2319.6436 0 1788000 -2319.6436 -2319.6436 -4.1472464 -6.8061134 -2.6574843 -2.9781415 -2319.6436 0 1788086 -2319.6436 -2319.6436 0.10783311 -0.050207726 0.12854872 0.24515832 -2319.6436 0 Loop time of 0.708017 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.63472902 -2319.64359876 -2319.64359876 Force two-norm initial, final = 5.9443 0.000590801 Force max component initial, final = 5.21268 0.000264708 Final line search alpha, max atom move = 1 0.000264708 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48599 | 0.48599 | 0.48599 | 0.0 | 68.64 Neigh | 0.14049 | 0.14049 | 0.14049 | 0.0 | 19.84 Comm | 0.028212 | 0.028212 | 0.028212 | 0.0 | 3.98 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.05 Other | | 0.05288 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 156 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788086 -2320.1909 -2320.1909 -2547.9827 1980.2245 -2792.5793 -6831.5933 -2320.1909 0 1788100 -2320.2067 -2320.2067 1764.9898 2104.8984 2117.1011 1072.9699 -2320.2067 0 1788200 -2320.2098 -2320.2098 -184.38393 98.010134 -144.58158 -506.58034 -2320.2098 0 1788300 -2320.2099 -2320.2099 39.518056 24.545624 52.109728 41.898815 -2320.2099 0 1788400 -2320.2099 -2320.2099 -3.5107744 -8.6990729 -2.049494 0.21624354 -2320.2099 0 1788500 -2320.2099 -2320.2099 -0.25730453 0.068592422 -0.29325129 -0.54725471 -2320.2099 0 1788582 -2320.2099 -2320.2099 0.1835875 -0.049710515 0.2213632 0.37910981 -2320.2099 0 Loop time of 0.840583 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.19094741 -2320.20986407 -2320.20986407 Force two-norm initial, final = 8.54749 0.000651025 Force max component initial, final = 7.37538 0.000409299 Final line search alpha, max atom move = 1 0.000409299 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55606 | 0.55606 | 0.55606 | 0.0 | 66.15 Neigh | 0.1891 | 0.1891 | 0.1891 | 0.0 | 22.50 Comm | 0.034361 | 0.034361 | 0.034361 | 0.0 | 4.09 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.05 Other | | 0.06053 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 210 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788582 -2320.8938 -2320.8938 -3213.5034 2606.7715 -3727.1485 -8520.1332 -2320.8938 0 1788600 -2320.9195 -2320.9195 -363.59946 -1085.5813 338.71665 -343.93373 -2320.9195 0 1788700 -2320.9237 -2320.9237 -3.3487917 16.315862 9.5715682 -35.933806 -2320.9237 0 1788800 -2320.9238 -2320.9238 21.838386 33.215229 -6.5911027 38.89103 -2320.9238 0 1788900 -2320.9238 -2320.9238 5.4502091 7.1459182 7.3292444 1.8754648 -2320.9238 0 1788925 -2320.9238 -2320.9238 0.35110496 0.43729225 -0.092682405 0.70870505 -2320.9238 0 Loop time of 0.648721 on 1 procs for 343 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 = -2320.89379254 -2320.92375849 -2320.92375849 Force two-norm initial, final = 10.7944 0.00152935 Force max component initial, final = 9.19682 0.000765023 Final line search alpha, max atom move = 1 0.000765023 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38518 | 0.38518 | 0.38518 | 0.0 | 59.38 Neigh | 0.19288 | 0.19288 | 0.19288 | 0.0 | 29.73 Comm | 0.028062 | 0.028062 | 0.028062 | 0.0 | 4.33 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.05 Other | | 0.04223 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 214 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788925 -2321.6834 -2321.6834 -3614.4689 3332.3649 -4613.6193 -9562.1525 -2321.6834 0 1789000 -2321.7205 -2321.7205 -92.768483 -102.56389 -90.613095 -85.128462 -2321.7205 0 1789100 -2321.7212 -2321.7212 -1.048477 17.527939 -17.445802 -3.2275685 -2321.7212 0 1789200 -2321.7212 -2321.7212 -5.2875546 5.5231579 -2.9779279 -18.407894 -2321.7212 0 1789300 -2321.7212 -2321.7212 1.0916769 0.51901594 3.1797274 -0.42371268 -2321.7212 0 1789400 -2321.7212 -2321.7212 -2.5186768 -2.8009371 -3.214355 -1.5407382 -2321.7212 0 1789500 -2321.7212 -2321.7212 0.032256599 0.033694495 -0.064832647 0.12790795 -2321.7212 0 1789536 -2321.7212 -2321.7212 0.056094811 0.046728519 0.087907364 0.033648549 -2321.7212 0 Loop time of 0.990221 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 = -2321.68336241 -2321.72120282 -2321.72120282 Force two-norm initial, final = 12.4053 0.000130576 Force max component initial, final = 10.3195 9.48566e-05 Final line search alpha, max atom move = 1 9.48566e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68477 | 0.68477 | 0.68477 | 0.0 | 69.15 Neigh | 0.19123 | 0.19123 | 0.19123 | 0.0 | 19.31 Comm | 0.039308 | 0.039308 | 0.039308 | 0.0 | 3.97 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.05 Other | | 0.07429 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 212 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789536 -2322.4584 -2322.4584 -3425.4204 4152.7029 -5390.6279 -9038.3362 -2322.4584 0 1789600 -2322.4923 -2322.4923 -183.08899 -276.25212 140.9327 -413.94755 -2322.4923 0 1789700 -2322.4935 -2322.4935 -4.3022777 155.51589 55.254047 -223.67677 -2322.4935 0 1789800 -2322.4936 -2322.4936 -2.1718374 -5.5397034 -2.4818235 1.5060146 -2322.4936 0 1789900 -2322.4936 -2322.4936 -8.5993422 -7.5957138 -26.610109 8.4077963 -2322.4936 0 1790000 -2322.4936 -2322.4936 0.27960085 0.24099611 0.30180228 0.29600417 -2322.4936 0 1790100 -2322.4936 -2322.4936 -0.05817445 0.037461737 -0.095090181 -0.1168949 -2322.4936 0 1790152 -2322.4936 -2322.4936 -0.040963729 -0.055259804 -0.016611371 -0.051020011 -2322.4936 0 Loop time of 1.00643 on 1 procs for 616 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.4583858 -2322.4935604 -2322.4935604 Force two-norm initial, final = 12.572 8.32784e-05 Force max component initial, final = 9.75192 5.95979e-05 Final line search alpha, max atom move = 1 5.95979e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6914 | 0.6914 | 0.6914 | 0.0 | 68.70 Neigh | 0.19755 | 0.19755 | 0.19755 | 0.0 | 19.63 Comm | 0.040593 | 0.040593 | 0.040593 | 0.0 | 4.03 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.05 Other | | 0.07625 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 218 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790152 -2323.0535 -2323.0535 -2581.8893 5001.0862 -5931.1217 -6815.6324 -2323.0535 0 1790200 -2323.0735 -2323.0735 51.941798 47.818009 25.65835 82.349035 -2323.0735 0 1790300 -2323.0743 -2323.0743 -15.534327 14.377559 -53.633049 -7.3474898 -2323.0743 0 1790400 -2323.0744 -2323.0744 9.3129918 22.330776 -8.8410767 14.449276 -2323.0744 0 1790500 -2323.0744 -2323.0744 -0.04729541 0.45582467 -0.19049132 -0.40721958 -2323.0744 0 Loop time of 0.639323 on 1 procs for 348 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.05349945 -2323.07436205 -2323.07436205 Force two-norm initial, final = 11.3716 0.000763864 Force max component initial, final = 7.35218 0.000491507 Final line search alpha, max atom move = 1 0.000491507 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39136 | 0.39136 | 0.39136 | 0.0 | 61.22 Neigh | 0.17669 | 0.17669 | 0.17669 | 0.0 | 27.64 Comm | 0.027561 | 0.027561 | 0.027561 | 0.0 | 4.31 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.04 Other | | 0.04336 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 194 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790500 -2323.2531 -2323.2531 -810.02697 5817.8761 -6074.9394 -2173.0177 -2323.2531 0 1790600 -2323.2568 -2323.2568 -4.886919 19.531819 -66.154989 31.962412 -2323.2568 0 1790700 -2323.2568 -2323.2568 -1.2971673 -1.2278489 -2.3125548 -0.35109815 -2323.2568 0 1790800 -2323.2568 -2323.2568 0.61155672 2.0255747 -0.31644556 0.12554097 -2323.2568 0 1790900 -2323.2568 -2323.2568 -0.028867949 -0.014674709 -0.032594694 -0.039334445 -2323.2568 0 1791000 -2323.2568 -2323.2568 -0.0049483136 -0.0077861513 -0.0045842268 -0.0024745627 -2323.2568 0 1791030 -2323.2568 -2323.2568 -0.0096990668 -0.041521168 0.0075508612 0.0048731058 -2323.2568 0 Loop time of 0.811255 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 = -2323.25308173 -2323.25676556 -2323.25676556 Force two-norm initial, final = 9.39864 4.62675e-05 Force max component initial, final = 6.55217 4.47684e-05 Final line search alpha, max atom move = 1 4.47684e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59592 | 0.59592 | 0.59592 | 0.0 | 73.46 Neigh | 0.11813 | 0.11813 | 0.11813 | 0.0 | 14.56 Comm | 0.031463 | 0.031463 | 0.031463 | 0.0 | 3.88 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.06 Other | | 0.06517 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791030 -2322.8477 -2322.8477 1854.1973 6299.7613 -5700.6576 4963.4881 -2322.8477 0 1791100 -2322.8588 -2322.8588 48.809304 -56.721103 -122.41322 325.56224 -2322.8588 0 1791200 -2322.859 -2322.859 -6.8480081 3.2933264 -14.65164 -9.1857106 -2322.859 0 1791300 -2322.859 -2322.859 5.8661338 5.3993072 1.1248648 11.074229 -2322.859 0 1791400 -2322.859 -2322.859 0.35607289 1.1526715 4.3049387 -4.3893915 -2322.859 0 1791500 -2322.859 -2322.859 -0.093445659 -0.049960815 0.04256668 -0.27294284 -2322.859 0 1791600 -2322.859 -2322.859 -0.011218137 -0.013358126 -0.020326628 3.0342277e-05 -2322.859 0 1791700 -2322.859 -2322.859 -0.0058999103 -0.009068592 0.0034345603 -0.012065699 -2322.859 0 1791759 -2322.859 -2322.859 -6.0728413e-05 -3.8579814e-05 -0.00010336985 -4.023558e-05 -2322.859 0 Loop time of 1.08394 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.84767931 -2322.85899569 -2322.85899569 Force two-norm initial, final = 10.7437 1.09292e-06 Force max component initial, final = 6.79433 2.4274e-07 Final line search alpha, max atom move = 1 2.4274e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81849 | 0.81849 | 0.81849 | 0.0 | 75.51 Neigh | 0.13454 | 0.13454 | 0.13454 | 0.0 | 12.41 Comm | 0.041183 | 0.041183 | 0.041183 | 0.0 | 3.80 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.06 Other | | 0.08899 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 150 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791759 -2321.7527 -2321.7527 5017.5451 6242.8592 -4790.6378 13600.414 -2321.7527 0 1791800 -2321.8181 -2321.8181 149.66212 297.27475 82.426419 69.285197 -2321.8181 0 1791900 -2321.8223 -2321.8223 107.53389 155.08112 67.06788 100.45268 -2321.8223 0 1792000 -2321.8224 -2321.8224 16.694209 -14.709951 7.9970372 56.795541 -2321.8224 0 1792100 -2321.8224 -2321.8224 0.93541689 -4.3949006 0.25638342 6.9447679 -2321.8224 0 1792200 -2321.8224 -2321.8224 0.58178368 0.31997146 0.45517497 0.97020461 -2321.8224 0 1792300 -2321.8224 -2321.8224 -0.96539882 -0.72994833 -1.2823983 -0.88384983 -2321.8224 0 1792319 -2321.8224 -2321.8224 0.96326872 0.50939813 1.2802724 1.1001357 -2321.8224 0 Loop time of 0.91476 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 = -2321.75267983 -2321.8224207 -2321.8224207 Force two-norm initial, final = 17.555 0.00206942 Force max component initial, final = 14.6696 0.00138162 Final line search alpha, max atom move = 1 0.00138162 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62799 | 0.62799 | 0.62799 | 0.0 | 68.65 Neigh | 0.18128 | 0.18128 | 0.18128 | 0.0 | 19.82 Comm | 0.036653 | 0.036653 | 0.036653 | 0.0 | 4.01 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.05 Other | | 0.06823 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792319 -2320.0912 -2320.0912 7860.4619 5446.4499 -3600.6377 21735.573 -2320.0912 0 1792400 -2320.2541 -2320.2541 -1945.7458 341.85549 -3695.359 -2483.734 -2320.2541 0 1792500 -2320.2563 -2320.2563 -52.063616 6.7107839 -51.563296 -111.33834 -2320.2563 0 1792600 -2320.2563 -2320.2563 2.7371769 18.871326 -3.066185 -7.5936104 -2320.2563 0 1792700 -2320.2563 -2320.2563 1.8141153 0.10092504 3.8622 1.4792207 -2320.2563 0 1792800 -2320.2563 -2320.2563 2.9161419 0.80014179 -0.015355957 7.9636397 -2320.2563 0 1792900 -2320.2563 -2320.2563 0.092579917 0.15547678 0.064252195 0.058010778 -2320.2563 0 1793000 -2320.2563 -2320.2563 -0.018780893 -0.13976106 -0.10820219 0.19162058 -2320.2563 0 1793100 -2320.2563 -2320.2563 -0.00071626034 0.0005299741 -0.0004701781 -0.002208577 -2320.2563 0 1793200 -2320.2563 -2320.2563 -8.3034817e-05 8.5908281e-05 -0.00016392838 -0.00017108436 -2320.2563 0 1793300 -2320.2563 -2320.2563 4.5381347e-06 4.0073715e-06 6.9452522e-06 2.6617804e-06 -2320.2563 0 Loop time of 1.5103 on 1 procs for 981 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.09115903 -2320.25631835 -2320.25631835 Force two-norm initial, final = 25.5356 9.141e-09 Force max component initial, final = 23.4509 7.49769e-09 Final line search alpha, max atom move = 1 7.49769e-09 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0998 | 1.0998 | 1.0998 | 0.0 | 72.82 Neigh | 0.23262 | 0.23262 | 0.23262 | 0.0 | 15.40 Comm | 0.058156 | 0.058156 | 0.058156 | 0.0 | 3.85 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.06 Other | | 0.1186 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 259 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793300 -2318.1262 -2318.1262 9782.1594 4114.883 -2434.6163 27666.211 -2318.1262 0 1793400 -2318.3741 -2318.3741 -1915.0503 -2696.8001 -962.52776 -2085.8231 -2318.3741 0 1793500 -2318.3755 -2318.3755 -106.90692 -45.465948 -72.911339 -202.34348 -2318.3755 0 1793600 -2318.3755 -2318.3755 -9.3721908 -13.286767 -12.686444 -2.143362 -2318.3755 0 1793700 -2318.3756 -2318.3756 -8.2637539 -13.303027 -10.478135 -1.0100997 -2318.3756 0 1793800 -2318.3756 -2318.3756 -0.1093111 0.81843007 -0.15759747 -0.98876589 -2318.3756 0 1793900 -2318.3756 -2318.3756 0.39901549 0.184332 0.48078133 0.53193314 -2318.3756 0 1794000 -2318.3756 -2318.3756 0.073593525 0.089879896 0.026743164 0.10415751 -2318.3756 0 1794100 -2318.3756 -2318.3756 -0.062961941 -0.11990447 -0.0038465231 -0.065134829 -2318.3756 0 1794200 -2318.3756 -2318.3756 -0.0069326509 -0.011351515 -0.012906998 0.0034605608 -2318.3756 0 1794300 -2318.3756 -2318.3756 0.00014646597 0.00012899294 -0.00021150555 0.0005219105 -2318.3756 0 1794400 -2318.3756 -2318.3756 -9.1599559e-07 2.1895154e-05 0.00010149483 -0.00012613797 -2318.3756 0 1794438 -2318.3756 -2318.3756 3.1728307e-07 1.7392625e-07 2.1467742e-07 5.6324554e-07 -2318.3756 0 Loop time of 1.70012 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 = -2318.12624288 -2318.3755689 -2318.3755689 Force two-norm initial, final = 31.6264 7.1038e-10 Force max component initial, final = 29.8627 6.07888e-10 Final line search alpha, max atom move = 1 6.07888e-10 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2774 | 1.2774 | 1.2774 | 0.0 | 75.14 Neigh | 0.21967 | 0.21967 | 0.21967 | 0.0 | 12.92 Comm | 0.064101 | 0.064101 | 0.064101 | 0.0 | 3.77 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.06 Other | | 0.1377 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 244 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794438 -2316.1059 -2316.1059 10537.178 2687.6627 -1486.2185 30410.089 -2316.1059 0 1794500 -2316.388 -2316.388 -6.7979148 92.409471 -287.28447 174.48125 -2316.388 0 1794600 -2316.395 -2316.395 249.95947 191.25399 41.779606 516.84482 -2316.395 0 1794700 -2316.3952 -2316.3952 12.664157 102.88532 4.2646092 -69.157458 -2316.3952 0 1794800 -2316.3952 -2316.3952 -0.13810088 -1.6556097 -1.2198265 2.4611336 -2316.3952 0 1794900 -2316.3952 -2316.3952 0.93666487 0.79991192 2.6581677 -0.64808506 -2316.3952 0 1795000 -2316.3952 -2316.3952 -0.32182919 0.17776551 -0.91535824 -0.22789484 -2316.3952 0 1795100 -2316.3952 -2316.3952 -0.30143453 -0.30679924 0.15051536 -0.7480197 -2316.3952 0 1795200 -2316.3952 -2316.3952 0.2712571 0.22549559 -0.54911769 1.1373934 -2316.3952 0 1795300 -2316.3952 -2316.3952 -0.0025621987 4.4766023e-05 -0.0022012514 -0.0055301107 -2316.3952 0 1795400 -2316.3952 -2316.3952 2.317017e-05 -0.0016733675 0.0012073041 0.00053557392 -2316.3952 0 1795500 -2316.3952 -2316.3952 -7.0780762e-07 5.7621983e-06 -1.1545999e-05 3.6603774e-06 -2316.3952 0 1795513 -2316.3952 -2316.3952 1.8984073e-06 8.9521846e-06 -2.3494908e-06 -9.0747193e-07 -2316.3952 0 Loop time of 1.62833 on 1 procs for 1075 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.10587001 -2316.39522464 -2316.39522464 Force two-norm initial, final = 34.4306 1.21248e-08 Force max component initial, final = 32.8427 9.67549e-09 Final line search alpha, max atom move = 1 9.67549e-09 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2014 | 1.2014 | 1.2014 | 0.0 | 73.78 Neigh | 0.23348 | 0.23348 | 0.23348 | 0.0 | 14.34 Comm | 0.062161 | 0.062161 | 0.062161 | 0.0 | 3.82 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.06 Other | | 0.1301 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 258 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795513 -2314.1905 -2314.1905 10191.931 1129.3309 -865.46158 30311.923 -2314.1905 0 1795600 -2314.4684 -2314.4684 -82.799022 -63.437945 22.134389 -207.09351 -2314.4684 0 1795700 -2314.4735 -2314.4735 17.697675 33.205087 2.5700553 17.317881 -2314.4735 0 1795800 -2314.4736 -2314.4736 -20.63069 -16.727818 -39.137342 -6.0269098 -2314.4736 0 1795900 -2314.4736 -2314.4736 2.0719074 0.81414352 2.9080588 2.49352 -2314.4736 0 1796000 -2314.4736 -2314.4736 0.24359605 0.25504731 0.76184218 -0.28610133 -2314.4736 0 1796100 -2314.4736 -2314.4736 0.21326365 0.27133008 0.038064722 0.33039615 -2314.4736 0 1796194 -2314.4736 -2314.4736 -0.086724095 -0.18125644 -0.12962574 0.050709898 -2314.4736 0 Loop time of 1.0731 on 1 procs for 681 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.19053247 -2314.47363863 -2314.47363863 Force two-norm initial, final = 34.1857 0.000262359 Force max component initial, final = 32.7574 0.000196028 Final line search alpha, max atom move = 1 0.000196028 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76283 | 0.76283 | 0.76283 | 0.0 | 71.09 Neigh | 0.18429 | 0.18429 | 0.18429 | 0.0 | 17.17 Comm | 0.042224 | 0.042224 | 0.042224 | 0.0 | 3.93 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.05 Other | | 0.08305 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 205 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796194 -2312.4507 -2312.4507 9489.6266 120.31574 -401.78764 28750.352 -2312.4507 0 1796200 -2312.6198 -2312.6198 -867.59882 -78.404267 250.24481 -2774.637 -2312.6198 0 1796300 -2312.7007 -2312.7007 76.295065 -46.319939 25.8116 249.39353 -2312.7007 0 1796400 -2312.7014 -2312.7014 -207.52979 -353.80082 -112.08169 -156.70686 -2312.7014 0 1796500 -2312.7014 -2312.7014 2.3324975 20.218871 -12.635779 -0.58559965 -2312.7014 0 1796600 -2312.7014 -2312.7014 -2.8239936 -3.7580778 -3.2067372 -1.5071657 -2312.7014 0 1796700 -2312.7014 -2312.7014 0.0025037529 0.033168386 -0.00032194966 -0.025335178 -2312.7014 0 1796800 -2312.7014 -2312.7014 0.00046967128 -0.0019902507 0.0050058638 -0.0016065993 -2312.7014 0 1796872 -2312.7014 -2312.7014 0.00022729922 7.706517e-05 0.00012365151 0.00048118099 -2312.7014 0 Loop time of 1.10171 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.45069045 -2312.70144498 -2312.70144498 Force two-norm initial, final = 32.3704 5.45464e-07 Force max component initial, final = 31.0896 5.20308e-07 Final line search alpha, max atom move = 1 5.20308e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75946 | 0.75946 | 0.75946 | 0.0 | 68.93 Neigh | 0.21335 | 0.21335 | 0.21335 | 0.0 | 19.37 Comm | 0.044597 | 0.044597 | 0.044597 | 0.0 | 4.05 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.05 Other | | 0.08362 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 237 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796872 -2310.9162 -2310.9162 8623.9628 -278.04694 -165.91687 26315.852 -2310.9162 0 1796900 -2311.1044 -2311.1044 -425.15946 -172.01871 -874.02748 -229.43221 -2311.1044 0 1797000 -2311.124 -2311.124 -16.535821 -28.72993 -96.368278 75.490745 -2311.124 0 1797100 -2311.124 -2311.124 -14.955101 15.72686 5.5844834 -66.176646 -2311.124 0 1797200 -2311.1241 -2311.1241 4.9370095 5.8435494 4.181702 4.7857772 -2311.1241 0 1797300 -2311.1241 -2311.1241 -27.610432 -2.8367591 -23.316468 -56.67807 -2311.1241 0 1797400 -2311.1241 -2311.1241 -0.40843765 -0.83060544 0.017018031 -0.41172556 -2311.1241 0 1797500 -2311.1241 -2311.1241 0.015711817 -0.035379876 -0.047773843 0.13028917 -2311.1241 0 1797600 -2311.1241 -2311.1241 0.0070165743 0.0069726705 0.0074448866 0.0066321658 -2311.1241 0 1797700 -2311.1241 -2311.1241 1.00441e-08 -2.515664e-07 1.9450286e-07 8.7195836e-08 -2311.1241 0 1797743 -2311.1241 -2311.1241 -2.0258702e-07 1.7009883e-07 -4.0085097e-07 -3.7700892e-07 -2311.1241 0 Loop time of 1.38819 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.91618502 -2311.12407741 -2311.12407741 Force two-norm initial, final = 29.5999 6.89983e-10 Force max component initial, final = 28.4746 4.33961e-10 Final line search alpha, max atom move = 1 4.33961e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97005 | 0.97005 | 0.97005 | 0.0 | 69.88 Neigh | 0.25423 | 0.25423 | 0.25423 | 0.0 | 18.31 Comm | 0.055804 | 0.055804 | 0.055804 | 0.0 | 4.02 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.05 Other | | 0.1072 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 283 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797743 -2309.595 -2309.595 7517.799 -718.69012 -58.797345 23330.884 -2309.595 0 1797800 -2309.7534 -2309.7534 28.688726 -151.08131 200.26302 36.884463 -2309.7534 0 1797900 -2309.7575 -2309.7575 -119.25531 -46.286253 -220.30189 -91.177799 -2309.7575 0 1798000 -2309.7575 -2309.7575 14.614231 13.803396 45.227333 -15.188035 -2309.7575 0 1798100 -2309.7575 -2309.7575 -1.4550696 -1.1120269 -1.1115246 -2.1416572 -2309.7575 0 1798200 -2309.7575 -2309.7575 -0.65801067 -0.50390888 -0.46413238 -1.0059908 -2309.7575 0 1798300 -2309.7575 -2309.7575 0.018627435 0.012004272 0.0092712745 0.034606759 -2309.7575 0 1798314 -2309.7575 -2309.7575 0.0025705565 0.0041807893 -0.0036581959 0.0071890761 -2309.7575 0 Loop time of 0.947718 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.59498023 -2309.75753322 -2309.75753322 Force two-norm initial, final = 26.2296 1.47739e-05 Force max component initial, final = 25.2596 7.7833e-06 Final line search alpha, max atom move = 1 7.7833e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63519 | 0.63519 | 0.63519 | 0.0 | 67.02 Neigh | 0.20255 | 0.20255 | 0.20255 | 0.0 | 21.37 Comm | 0.038911 | 0.038911 | 0.038911 | 0.0 | 4.11 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.05 Other | | 0.07046 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59571 ave 59571 max 59571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59571 Ave neighs/atom = 513.543 Neighbor list builds = 226 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798314 -2308.479 -2308.479 6296.734 -1009.3324 17.161201 19882.373 -2308.479 0 1798400 -2308.5973 -2308.5973 245.96707 182.80678 365.36944 189.72498 -2308.5973 0 1798500 -2308.599 -2308.599 -16.989936 -56.245998 -15.83112 21.107309 -2308.599 0 1798600 -2308.599 -2308.599 17.417933 22.055904 18.437917 11.759977 -2308.599 0 1798700 -2308.599 -2308.599 -4.5961392 -7.8035422 2.0468266 -8.0317019 -2308.599 0 1798800 -2308.599 -2308.599 -3.0982611 -4.0853979 -1.4968916 -3.7124938 -2308.599 0 1798900 -2308.599 -2308.599 0.29319986 0.70371707 0.46508079 -0.28919828 -2308.599 0 1798923 -2308.599 -2308.599 -0.22914334 -0.86711779 0.65491251 -0.47522474 -2308.599 0 Loop time of 1.02112 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.47895387 -2308.59902733 -2308.59902733 Force two-norm initial, final = 22.3699 0.00132509 Force max component initial, final = 21.5374 0.000939786 Final line search alpha, max atom move = 1 0.000939786 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67833 | 0.67833 | 0.67833 | 0.0 | 66.43 Neigh | 0.22568 | 0.22568 | 0.22568 | 0.0 | 22.10 Comm | 0.042005 | 0.042005 | 0.042005 | 0.0 | 4.11 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.05 Other | | 0.07443 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 252 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798923 -2307.5547 -2307.5547 5203.1019 -1056.676 65.576626 16600.405 -2307.5547 0 1799000 -2307.6379 -2307.6379 -641.87855 -1065.0078 -1086.3235 225.69562 -2307.6379 0 1799100 -2307.6392 -2307.6392 -11.662945 11.055821 -15.148911 -30.895745 -2307.6392 0 1799200 -2307.6393 -2307.6393 17.366304 -11.817189 34.415023 29.501077 -2307.6393 0 1799300 -2307.6393 -2307.6393 -5.0392678 -1.4050347 -6.83708 -6.8756888 -2307.6393 0 1799400 -2307.6393 -2307.6393 0.36137676 1.3367456 -3.0167023 2.7640869 -2307.6393 0 1799495 -2307.6393 -2307.6393 -0.054698477 -0.12039047 -0.24499712 0.20129216 -2307.6393 0 Loop time of 0.948501 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 = -2307.55472852 -2307.63929443 -2307.63929443 Force two-norm initial, final = 18.6839 0.00038419 Force max component initial, final = 17.9906 0.000265609 Final line search alpha, max atom move = 1 0.000265609 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63731 | 0.63731 | 0.63731 | 0.0 | 67.19 Neigh | 0.20229 | 0.20229 | 0.20229 | 0.0 | 21.33 Comm | 0.038595 | 0.038595 | 0.038595 | 0.0 | 4.07 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.05 Other | | 0.06972 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 225 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799495 -2306.813 -2306.813 4075.6784 -1126.983 12.200869 13341.817 -2306.813 0 1799500 -2306.8463 -2306.8463 -8958.304 -8502.8761 -7438.6163 -10933.42 -2306.8463 0 1799600 -2306.8681 -2306.8681 -314.0191 -267.06202 -678.82809 3.8328079 -2306.8681 0 1799700 -2306.8685 -2306.8685 3.866649 4.8690018 5.4682093 1.2627359 -2306.8685 0 1799800 -2306.8685 -2306.8685 -7.8394591 -13.776165 3.7523148 -13.494528 -2306.8685 0 1799900 -2306.8685 -2306.8685 -0.7350515 -0.68170877 -1.7243276 0.2008819 -2306.8685 0 1800000 -2306.8685 -2306.8685 -0.18822322 -0.54711017 -0.41064938 0.39308988 -2306.8685 0 1800100 -2306.8685 -2306.8685 -0.0039683127 -0.40060511 0.25391585 0.13478433 -2306.8685 0 1800200 -2306.8685 -2306.8685 -4.3227722e-06 -0.0010526624 0.001393219 -0.00035352495 -2306.8685 0 1800300 -2306.8685 -2306.8685 8.5981745e-06 8.0756658e-05 6.6126386e-05 -0.00012108852 -2306.8685 0 1800379 -2306.8685 -2306.8685 -7.0377844e-07 -9.3261448e-07 -4.2624622e-07 -7.5247461e-07 -2306.8685 0 Loop time of 1.34306 on 1 procs for 884 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.81302667 -2306.86850851 -2306.86850851 Force two-norm initial, final = 15.0363 1.44796e-09 Force max component initial, final = 14.4649 1.01148e-09 Final line search alpha, max atom move = 1 1.01148e-09 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98379 | 0.98379 | 0.98379 | 0.0 | 73.25 Neigh | 0.19948 | 0.19948 | 0.19948 | 0.0 | 14.85 Comm | 0.051709 | 0.051709 | 0.051709 | 0.0 | 3.85 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.06 Other | | 0.1071 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 222 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800379 -2306.2425 -2306.2425 3181.8504 -807.57835 49.190404 10303.939 -2306.2425 0 1800400 -2306.2719 -2306.2719 -567.11731 -985.06952 -2254.4067 1538.1243 -2306.2719 0 1800500 -2306.2756 -2306.2756 62.614084 -37.213923 298.93017 -73.873998 -2306.2756 0 1800600 -2306.276 -2306.276 -1.7497442 2.3314713 15.212966 -22.79367 -2306.276 0 1800700 -2306.276 -2306.276 0.5299697 1.7259365 2.3108722 -2.4468996 -2306.276 0 1800800 -2306.276 -2306.276 -2.3047984 -4.002059 -5.6731541 2.7608179 -2306.276 0 1800900 -2306.276 -2306.276 -0.12419103 0.0074845911 -0.42859034 0.048532656 -2306.276 0 1801000 -2306.276 -2306.276 0.18093803 0.0049512191 0.10965294 0.42820993 -2306.276 0 1801100 -2306.276 -2306.276 -0.058629126 0.21548302 0.16741902 -0.55878942 -2306.276 0 1801141 -2306.276 -2306.276 0.0032990128 -0.0026806466 0.013834314 -0.0012566289 -2306.276 0 Loop time of 1.16636 on 1 procs for 762 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.24254444 -2306.27599562 -2306.27599562 Force two-norm initial, final = 11.6029 4.38768e-05 Force max component initial, final = 11.1749 1.50072e-05 Final line search alpha, max atom move = 1 1.50072e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84877 | 0.84877 | 0.84877 | 0.0 | 72.77 Neigh | 0.17936 | 0.17936 | 0.17936 | 0.0 | 15.38 Comm | 0.045116 | 0.045116 | 0.045116 | 0.0 | 3.87 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.06 Other | | 0.09226 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 Neighbor list builds = 200 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801141 -2305.8354 -2305.8354 2202.8333 -652.22539 5.6715126 7255.0538 -2305.8354 0 1801200 -2305.8519 -2305.8519 -88.842053 -161.30183 91.084097 -196.30843 -2305.8519 0 1801300 -2305.8524 -2305.8524 1.0859806 2.0783819 4.539329 -3.3597692 -2305.8524 0 1801400 -2305.8524 -2305.8524 1.697502 -1.7906227 11.240618 -4.3574896 -2305.8524 0 1801500 -2305.8524 -2305.8524 14.027602 10.600043 18.801391 12.681371 -2305.8524 0 1801600 -2305.8524 -2305.8524 -0.35719031 -0.45609697 -0.53888369 -0.076590274 -2305.8524 0 1801700 -2305.8524 -2305.8524 0.31494125 0.44662564 0.85761614 -0.35941804 -2305.8524 0 1801800 -2305.8524 -2305.8524 -0.0027136304 0.20641765 -0.054069564 -0.16048898 -2305.8524 0 1801849 -2305.8524 -2305.8524 -0.0045339343 0.0096687243 0.0021158069 -0.025386334 -2305.8524 0 Loop time of 1.10308 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 = -2305.83537117 -2305.85244316 -2305.85244316 Force two-norm initial, final = 8.1807 5.83125e-05 Force max component initial, final = 7.87034 2.75394e-05 Final line search alpha, max atom move = 1 2.75394e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78823 | 0.78823 | 0.78823 | 0.0 | 71.46 Neigh | 0.18476 | 0.18476 | 0.18476 | 0.0 | 16.75 Comm | 0.04328 | 0.04328 | 0.04328 | 0.0 | 3.92 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.06 Other | | 0.08603 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 Neighbor list builds = 206 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801849 -2305.5869 -2305.5869 1318.6753 -464.64906 23.80778 4396.8671 -2305.5869 0 1801900 -2305.5931 -2305.5931 -319.45512 -486.50238 -199.71083 -272.15215 -2305.5931 0 1802000 -2305.5933 -2305.5933 4.8416673 -63.907085 38.242015 40.190073 -2305.5933 0 1802100 -2305.5933 -2305.5933 -2.5475043 3.1740825 -5.0221534 -5.794442 -2305.5933 0 1802200 -2305.5933 -2305.5933 0.59035637 0.34213866 -0.024042862 1.4529733 -2305.5933 0 1802300 -2305.5933 -2305.5933 -0.45619041 -0.5089414 -0.31450741 -0.54512243 -2305.5933 0 1802400 -2305.5933 -2305.5933 -0.1050327 -0.21617765 0.068042827 -0.16696327 -2305.5933 0 1802440 -2305.5933 -2305.5933 -0.073200734 0.10690487 -0.17107965 -0.15542742 -2305.5933 0 Loop time of 0.916641 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 = -2305.58691601 -2305.59334393 -2305.59334393 Force two-norm initial, final = 4.9666 0.000363878 Force max component initial, final = 4.77064 0.000185642 Final line search alpha, max atom move = 1 0.000185642 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65854 | 0.65854 | 0.65854 | 0.0 | 71.84 Neigh | 0.14866 | 0.14866 | 0.14866 | 0.0 | 16.22 Comm | 0.036304 | 0.036304 | 0.036304 | 0.0 | 3.96 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.05 Other | | 0.07251 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 166 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 : 1802440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802440 -2305.4915 -2305.4915 561.6458 -12.716632 -48.717977 1746.372 -2305.4915 0 1802500 -2305.4924 -2305.4924 -12.350835 119.44389 -153.55878 -2.9376166 -2305.4924 0 1802600 -2305.4925 -2305.4925 2.9788097 4.0659803 7.2839603 -2.4135115 -2305.4925 0 1802700 -2305.4925 -2305.4925 -1.9440156 -3.0904688 -1.9621718 -0.77940617 -2305.4925 0 1802800 -2305.4925 -2305.4925 0.14053628 0.30066734 -0.27390848 0.39484997 -2305.4925 0 1802826 -2305.4925 -2305.4925 0.21700446 0.11396827 0.30909592 0.22794918 -2305.4925 0 Loop time of 0.603473 on 1 procs for 386 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.49146777 -2305.49246345 -2305.49246345 Force two-norm initial, final = 1.95973 0.000788571 Force max component initial, final = 1.89504 0.000335425 Final line search alpha, max atom move = 1 0.000335425 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42086 | 0.42086 | 0.42086 | 0.0 | 69.74 Neigh | 0.11007 | 0.11007 | 0.11007 | 0.0 | 18.24 Comm | 0.024724 | 0.024724 | 0.024724 | 0.0 | 4.10 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.05 Other | | 0.04742 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59437 ave 59437 max 59437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59437 Ave neighs/atom = 512.388 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802826 -2305.5487 -2305.5487 -325.33278 48.057296 -50.127276 -973.92835 -2305.5487 0 1802900 -2305.549 -2305.549 -14.342249 -50.879942 2.3454416 5.5077541 -2305.549 0 1803000 -2305.549 -2305.549 0.98640122 -0.75776529 0.71076091 3.006208 -2305.549 0 1803100 -2305.549 -2305.549 0.53853031 -0.90474662 0.56066594 1.9596716 -2305.549 0 1803200 -2305.549 -2305.549 -0.052629601 -0.035701877 -0.22126531 0.099078388 -2305.549 0 1803272 -2305.549 -2305.549 -0.010714132 0.015472268 -0.02712473 -0.020489936 -2305.549 0 Loop time of 0.64674 on 1 procs for 446 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.54866102 -2305.54897399 -2305.54897399 Force two-norm initial, final = 1.09452 4.24557e-05 Force max component initial, final = 1.05689 2.94346e-05 Final line search alpha, max atom move = 1 2.94346e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48887 | 0.48887 | 0.48887 | 0.0 | 75.59 Neigh | 0.077997 | 0.077997 | 0.077997 | 0.0 | 12.06 Comm | 0.024912 | 0.024912 | 0.024912 | 0.0 | 3.85 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.05 Other | | 0.05454 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59449 ave 59449 max 59449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59449 Ave neighs/atom = 512.491 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 : 1803272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803272 -2305.7578 -2305.7578 -1070.4567 328.27087 -41.981229 -3497.6598 -2305.7578 0 1803300 -2305.7617 -2305.7617 32.594079 54.502635 168.28205 -125.00245 -2305.7617 0 1803400 -2305.762 -2305.762 -14.384186 -49.433492 10.19425 -3.9133162 -2305.762 0 1803500 -2305.7621 -2305.7621 -4.1848977 -6.0528279 -2.7006322 -3.8012329 -2305.7621 0 1803600 -2305.7621 -2305.7621 -0.58946964 0.63322833 -1.6285286 -0.77310864 -2305.7621 0 1803700 -2305.7621 -2305.7621 -0.0027233409 -0.0028438499 -0.0063820522 0.0010558794 -2305.7621 0 1803800 -2305.7621 -2305.7621 -0.0039331641 -0.0039525618 -0.0061531284 -0.0016938021 -2305.7621 0 1803900 -2305.7621 -2305.7621 -3.0745468e-06 2.9324859e-06 -9.5495008e-06 -2.6066255e-06 -2305.7621 0 1803984 -2305.7621 -2305.7621 -5.5610865e-07 -5.6983153e-07 -1.0745623e-06 -2.3932097e-08 -2305.7621 0 Loop time of 1.04877 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.75777986 -2305.7620717 -2305.7620717 Force two-norm initial, final = 3.9463 1.40439e-09 Force max component initial, final = 3.79549 1.16597e-09 Final line search alpha, max atom move = 1 1.16597e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78063 | 0.78063 | 0.78063 | 0.0 | 74.43 Neigh | 0.1403 | 0.1403 | 0.1403 | 0.0 | 13.38 Comm | 0.040295 | 0.040295 | 0.040295 | 0.0 | 3.84 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.06 Other | | 0.0868 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59441 ave 59441 max 59441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59441 Ave neighs/atom = 512.422 Neighbor list builds = 158 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803984 -2306.1248 -2306.1248 -1896.8815 484.00173 -114.22954 -6060.4168 -2306.1248 0 1804000 -2306.1356 -2306.1356 -1177.4605 -2175.6977 -1178.0406 -178.64316 -2306.1356 0 1804100 -2306.1378 -2306.1378 -22.064055 -3.3476089 -3.2134128 -59.631143 -2306.1378 0 1804200 -2306.1378 -2306.1378 -6.3609846 -20.098513 15.712423 -14.696863 -2306.1378 0 1804300 -2306.1378 -2306.1378 0.83236347 2.8284209 3.104831 -3.4361615 -2306.1378 0 1804400 -2306.1378 -2306.1378 0.078664446 -0.2231717 0.43551707 0.02364797 -2306.1378 0 1804500 -2306.1378 -2306.1378 0.28282392 0.63369829 0.27077576 -0.056002288 -2306.1378 0 1804600 -2306.1378 -2306.1378 0.15150313 0.13177603 -0.012844597 0.33557797 -2306.1378 0 1804700 -2306.1378 -2306.1378 -0.00080101193 0.0066696134 -0.042333885 0.033261236 -2306.1378 0 1804800 -2306.1378 -2306.1378 0.00051868984 0.00040895565 0.00074181975 0.00040529412 -2306.1378 0 1804900 -2306.1378 -2306.1378 9.1492334e-06 -1.3251884e-05 -3.3534808e-07 4.1034932e-05 -2306.1378 0 1804910 -2306.1378 -2306.1378 9.0242753e-05 0.0001371622 7.8071147e-05 5.5494912e-05 -2306.1378 0 Loop time of 1.37769 on 1 procs for 926 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.12481005 -2306.13782367 -2306.13782367 Force two-norm initial, final = 6.82818 1.81968e-07 Force max component initial, final = 6.57585 1.48801e-07 Final line search alpha, max atom move = 1 1.48801e-07 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0139 | 1.0139 | 1.0139 | 0.0 | 73.60 Neigh | 0.19726 | 0.19726 | 0.19726 | 0.0 | 14.32 Comm | 0.053444 | 0.053444 | 0.053444 | 0.0 | 3.88 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.05 Other | | 0.1121 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59481 ave 59481 max 59481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59481 Ave neighs/atom = 512.767 Neighbor list builds = 222 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804910 -2306.6548 -2306.6548 -2667.9851 662.89161 -42.261051 -8624.5857 -2306.6548 0 1805000 -2306.681 -2306.681 64.362219 -6.2072578 125.90229 73.391628 -2306.681 0 1805100 -2306.6814 -2306.6814 0.71428345 3.9925187 -11.702974 9.8533053 -2306.6814 0 1805200 -2306.6814 -2306.6814 -0.51003962 -1.6673406 2.0948839 -1.9576621 -2306.6814 0 1805300 -2306.6814 -2306.6814 -0.77697993 -0.80693975 -0.71639997 -0.80760007 -2306.6814 0 1805400 -2306.6814 -2306.6814 -0.32729097 -0.29850196 -0.34196552 -0.34140544 -2306.6814 0 1805500 -2306.6814 -2306.6814 -0.068129775 0.20138943 -0.07893096 -0.32684779 -2306.6814 0 1805505 -2306.6814 -2306.6814 -0.0028340288 0.14023597 -0.21940437 0.070666318 -2306.6814 0 Loop time of 0.927562 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.65480968 -2306.68136679 -2306.68136679 Force two-norm initial, final = 9.70909 0.000340407 Force max component initial, final = 9.35654 0.000237974 Final line search alpha, max atom move = 1 0.000237974 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6495 | 0.6495 | 0.6495 | 0.0 | 70.02 Neigh | 0.16756 | 0.16756 | 0.16756 | 0.0 | 18.06 Comm | 0.037275 | 0.037275 | 0.037275 | 0.0 | 4.02 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.06 Other | | 0.07258 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59417 ave 59417 max 59417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59417 Ave neighs/atom = 512.216 Neighbor list builds = 188 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805505 -2307.3546 -2307.3546 -3458.5741 794.75342 -59.585856 -11110.89 -2307.3546 0 1805600 -2307.3989 -2307.3989 -305.93417 -237.16253 -606.19302 -74.446949 -2307.3989 0 1805700 -2307.3996 -2307.3996 6.3654935 -28.676869 -11.373426 59.146775 -2307.3996 0 1805800 -2307.3997 -2307.3997 -0.18038611 -16.904568 47.314501 -30.951092 -2307.3997 0 1805900 -2307.3997 -2307.3997 0.75555021 -0.70802899 -0.27303517 3.2477148 -2307.3997 0 1806000 -2307.3997 -2307.3997 -0.63008588 1.5571722 -1.5425274 -1.9049024 -2307.3997 0 1806100 -2307.3997 -2307.3997 0.057635576 -0.066494757 0.086463435 0.15293805 -2307.3997 0 1806158 -2307.3997 -2307.3997 0.039649094 0.013073728 0.036655789 0.069217764 -2307.3997 0 Loop time of 1.01606 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.35464031 -2307.39966233 -2307.39966233 Force two-norm initial, final = 12.5053 0.000271009 Force max component initial, final = 12.051 7.50739e-05 Final line search alpha, max atom move = 1 7.50739e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71531 | 0.71531 | 0.71531 | 0.0 | 70.40 Neigh | 0.17979 | 0.17979 | 0.17979 | 0.0 | 17.70 Comm | 0.040761 | 0.040761 | 0.040761 | 0.0 | 4.01 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.05 Other | | 0.07955 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59401 ave 59401 max 59401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59401 Ave neighs/atom = 512.078 Neighbor list builds = 202 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806158 -2308.2348 -2308.2348 -4206.2862 913.23244 8.4870326 -13540.578 -2308.2348 0 1806200 -2308.2988 -2308.2988 -652.5187 -676.83246 -1584.625 303.90132 -2308.2988 0 1806300 -2308.3032 -2308.3032 120.91729 269.6635 -34.855494 127.94386 -2308.3032 0 1806400 -2308.3033 -2308.3033 -2.1511812 -20.769507 9.3334694 4.9824938 -2308.3033 0 1806500 -2308.3033 -2308.3033 -16.065749 15.587545 -40.2983 -23.486493 -2308.3033 0 1806600 -2308.3033 -2308.3033 -0.50893503 -1.4427067 -0.028655517 -0.055442913 -2308.3033 0 1806700 -2308.3033 -2308.3033 -0.023584412 -0.012432584 0.046149588 -0.10447024 -2308.3033 0 1806800 -2308.3033 -2308.3033 -1.0049963e-05 0.00039526287 -0.00013219321 -0.00029321955 -2308.3033 0 1806900 -2308.3033 -2308.3033 1.4196403e-07 1.2711289e-07 -2.6301597e-06 2.9289389e-06 -2308.3033 0 1807000 -2308.3033 -2308.3033 7.4764715e-08 5.2161874e-08 1.0626674e-07 6.586553e-08 -2308.3033 0 1807011 -2308.3033 -2308.3033 4.5230153e-08 -5.7531787e-08 -6.2629382e-08 2.5585163e-07 -2308.3033 0 Loop time of 1.28092 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.23482481 -2308.30330753 -2308.30330753 Force two-norm initial, final = 15.24 3.26651e-10 Force max component initial, final = 14.6817 2.77413e-10 Final line search alpha, max atom move = 1 2.77413e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93255 | 0.93255 | 0.93255 | 0.0 | 72.80 Neigh | 0.19378 | 0.19378 | 0.19378 | 0.0 | 15.13 Comm | 0.050312 | 0.050312 | 0.050312 | 0.0 | 3.93 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.06 Other | | 0.1034 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59417 ave 59417 max 59417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59417 Ave neighs/atom = 512.216 Neighbor list builds = 218 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807011 -2309.3062 -2309.3062 -5030.1555 872.22796 -9.459985 -15953.235 -2309.3062 0 1807100 -2309.4022 -2309.4022 -450.72464 -308.96334 -337.94546 -705.26511 -2309.4022 0 1807200 -2309.4033 -2309.4033 -8.1587427 75.708061 -74.549933 -25.634356 -2309.4033 0 1807300 -2309.4034 -2309.4034 -66.575409 -42.760706 -61.911246 -95.054274 -2309.4034 0 1807400 -2309.4034 -2309.4034 1.7861892 0.65972858 2.5383135 2.1605254 -2309.4034 0 1807500 -2309.4034 -2309.4034 -0.84334503 -0.71409851 -0.80808723 -1.0078494 -2309.4034 0 1807600 -2309.4034 -2309.4034 -0.33214723 -0.72086993 -0.94222177 0.66665 -2309.4034 0 1807700 -2309.4034 -2309.4034 -0.10236914 -0.098981296 -0.45490597 0.24677984 -2309.4034 0 1807701 -2309.4034 -2309.4034 0.092002667 0.60553003 -0.053439529 -0.2760825 -2309.4034 0 Loop time of 1.08758 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.30616323 -2309.40337101 -2309.40337101 Force two-norm initial, final = 17.9468 0.000807457 Force max component initial, final = 17.2912 0.000655991 Final line search alpha, max atom move = 1 0.000655991 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75593 | 0.75593 | 0.75593 | 0.0 | 69.51 Neigh | 0.20131 | 0.20131 | 0.20131 | 0.0 | 18.51 Comm | 0.044466 | 0.044466 | 0.044466 | 0.0 | 4.09 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.06 Other | | 0.08512 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59481 ave 59481 max 59481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59481 Ave neighs/atom = 512.767 Neighbor list builds = 226 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807701 -2310.578 -2310.578 -5867.9699 685.5921 6.4863503 -18295.988 -2310.578 0 1807800 -2310.7068 -2310.7068 -38.978673 56.229308 -46.473265 -126.69206 -2310.7068 0 1807900 -2310.7087 -2310.7087 10.423324 -35.474758 -48.839305 115.58403 -2310.7087 0 1808000 -2310.7088 -2310.7088 -8.8578833 23.292227 -29.180187 -20.685689 -2310.7088 0 1808100 -2310.7088 -2310.7088 -51.661291 -36.152729 -83.229711 -35.601432 -2310.7088 0 1808200 -2310.7088 -2310.7088 0.013600326 0.040725569 0.018846787 -0.018771379 -2310.7088 0 1808300 -2310.7088 -2310.7088 0.00049406482 -0.00064598401 0.00094325305 0.0011849254 -2310.7088 0 1808400 -2310.7088 -2310.7088 -0.0020640403 0.0001640702 -0.0034867498 -0.0028694412 -2310.7088 0 1808410 -2310.7088 -2310.7088 2.1880792e-06 0.00049033152 -0.00069107341 0.00020730612 -2310.7088 0 Loop time of 1.12955 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 = -2310.5780364 -2310.70876968 -2310.70876968 Force two-norm initial, final = 20.5723 1.08322e-06 Force max component initial, final = 19.8217 7.48363e-07 Final line search alpha, max atom move = 1 7.48363e-07 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77685 | 0.77685 | 0.77685 | 0.0 | 68.78 Neigh | 0.2181 | 0.2181 | 0.2181 | 0.0 | 19.31 Comm | 0.046521 | 0.046521 | 0.046521 | 0.0 | 4.12 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.05 Other | | 0.08736 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 245 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808410 -2312.0558 -2312.0558 -6715.6894 375.213 97.901478 -20620.183 -2312.0558 0 1808500 -2312.2203 -2312.2203 -354.75121 775.63297 -2151.9476 312.06103 -2312.2203 0 1808600 -2312.2238 -2312.2238 -13.106866 15.401047 -7.5238985 -47.197745 -2312.2238 0 1808700 -2312.2239 -2312.2239 -33.954629 -28.310777 -90.889395 17.336284 -2312.2239 0 1808800 -2312.2239 -2312.2239 0.037075717 0.80113225 0.37310717 -1.0630123 -2312.2239 0 1808900 -2312.2239 -2312.2239 0.63857548 0.71828409 0.68735878 0.51008357 -2312.2239 0 1809000 -2312.2239 -2312.2239 -1.39159 0.39779022 -2.5635109 -2.0090493 -2312.2239 0 1809100 -2312.2239 -2312.2239 -0.22344561 -0.28725649 -0.17616465 -0.20691569 -2312.2239 0 1809200 -2312.2239 -2312.2239 -4.2314767e-05 -0.00018377072 0.00051207241 -0.00045524599 -2312.2239 0 1809300 -2312.2239 -2312.2239 -1.3540129e-06 -2.8670478e-06 4.0917184e-06 -5.2867093e-06 -2312.2239 0 1809400 -2312.2239 -2312.2239 -2.4290159e-07 -3.0374191e-08 -4.3498027e-07 -2.633503e-07 -2312.2239 0 1809408 -2312.2239 -2312.2239 -6.4311419e-08 -3.9363608e-08 -9.5016443e-08 -5.8554206e-08 -2312.2239 0 Loop time of 1.50024 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.0557916 -2312.22386529 -2312.22386529 Force two-norm initial, final = 23.1704 1.47097e-10 Force max component initial, final = 22.3283 1.02835e-10 Final line search alpha, max atom move = 1 1.02835e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.08 | 1.08 | 1.08 | 0.0 | 71.99 Neigh | 0.23636 | 0.23636 | 0.23636 | 0.0 | 15.76 Comm | 0.060125 | 0.060125 | 0.060125 | 0.0 | 4.01 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.06 Other | | 0.1226 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 268 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809408 -2313.7354 -2313.7354 -7391.2514 -100.73069 229.80327 -22302.827 -2313.7354 0 1809500 -2313.9374 -2313.9374 -225.33922 -885.36279 112.65097 96.694168 -2313.9374 0 1809600 -2313.9391 -2313.9391 -29.993388 273.27372 -171.99469 -191.2592 -2313.9391 0 1809700 -2313.9392 -2313.9392 -0.051455688 -12.683146 4.9399257 7.5888531 -2313.9392 0 1809800 -2313.9392 -2313.9392 4.4281781 5.6554525 5.4968426 2.1322392 -2313.9392 0 1809900 -2313.9392 -2313.9392 0.0041172897 0.010406204 0.0029499963 -0.001004331 -2313.9392 0 1809926 -2313.9392 -2313.9392 0.066792482 0.17874551 -0.045267301 0.06689924 -2313.9392 0 Loop time of 0.881983 on 1 procs for 518 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.73537166 -2313.93919572 -2313.93919572 Force two-norm initial, final = 25.0839 0.000212778 Force max component initial, final = 24.1365 0.000193304 Final line search alpha, max atom move = 1 0.000193304 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56249 | 0.56249 | 0.56249 | 0.0 | 63.78 Neigh | 0.218 | 0.218 | 0.218 | 0.0 | 24.72 Comm | 0.03749 | 0.03749 | 0.03749 | 0.0 | 4.25 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.05 Other | | 0.06345 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 246 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809926 -2315.5872 -2315.5872 -7959.8593 -776.12717 453.85716 -23557.308 -2315.5872 0 1810000 -2315.8162 -2315.8162 -57.090173 138.86681 564.16224 -874.29956 -2315.8162 0 1810100 -2315.8203 -2315.8203 0.86263118 -25.917431 -55.245102 83.750426 -2315.8203 0 1810200 -2315.8203 -2315.8203 19.527445 44.506326 -19.147178 33.223187 -2315.8203 0 1810300 -2315.8203 -2315.8203 13.210734 73.859221 -35.395803 1.1687847 -2315.8203 0 1810400 -2315.8203 -2315.8203 0.33616063 0.49288174 -0.11742144 0.63302159 -2315.8203 0 1810493 -2315.8203 -2315.8203 -0.10254794 -0.16115452 -0.1498862 0.0033969047 -2315.8203 0 Loop time of 0.986423 on 1 procs for 567 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2315.58723421 -2315.82032273 -2315.82032273 Force two-norm initial, final = 26.5276 0.000486933 Force max component initial, final = 25.4785 0.000174166 Final line search alpha, max atom move = 1 0.000174166 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61652 | 0.61652 | 0.61652 | 0.0 | 62.50 Neigh | 0.25739 | 0.25739 | 0.25739 | 0.0 | 26.09 Comm | 0.042454 | 0.042454 | 0.042454 | 0.0 | 4.30 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.05 Other | | 0.06948 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 290 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810493 -2317.5445 -2317.5445 -8160.6793 -1640.5085 980.62849 -23822.158 -2317.5445 0 1810500 -2317.7095 -2317.7095 1213.1926 3869.6648 598.83261 -828.91957 -2317.7095 0 1810600 -2317.7882 -2317.7882 -9.0723294 93.075766 -9.8131458 -110.47961 -2317.7882 0 1810700 -2317.7893 -2317.7893 17.205268 28.803355 3.9448897 18.86756 -2317.7893 0 1810800 -2317.7893 -2317.7893 3.5590818 -11.376715 -17.488434 39.542394 -2317.7893 0 1810900 -2317.7893 -2317.7893 -3.9353199 -3.0269009 -4.1229309 -4.6561277 -2317.7893 0 1811000 -2317.7893 -2317.7893 -1.7842196 -0.81877454 -2.3043568 -2.2295275 -2317.7893 0 1811100 -2317.7893 -2317.7893 0.055928042 -0.67697416 0.16339204 0.68136624 -2317.7893 0 1811174 -2317.7893 -2317.7893 0.12205322 0.17146903 -0.11680706 0.31149767 -2317.7893 0 Loop time of 1.10686 on 1 procs for 681 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.54452146 -2317.78933756 -2317.78933756 Force two-norm initial, final = 26.9087 0.000479316 Force max component initial, final = 25.7486 0.000336718 Final line search alpha, max atom move = 1 0.000336718 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7412 | 0.7412 | 0.7412 | 0.0 | 66.96 Neigh | 0.23619 | 0.23619 | 0.23619 | 0.0 | 21.34 Comm | 0.045864 | 0.045864 | 0.045864 | 0.0 | 4.14 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.05 Other | | 0.08288 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 266 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811174 -2319.4843 -2319.4843 -7917.9714 -2777.7017 1667.5227 -22643.735 -2319.4843 0 1811200 -2319.6861 -2319.6861 -579.24591 -1036.1375 -74.561032 -627.03918 -2319.6861 0 1811300 -2319.7086 -2319.7086 34.409284 141.73751 33.241201 -71.750861 -2319.7086 0 1811400 -2319.7092 -2319.7092 2.0414921 1.1015854 0.59403099 4.4288598 -2319.7092 0 1811500 -2319.7092 -2319.7092 7.7173713 12.094975 2.6427628 8.4143758 -2319.7092 0 1811600 -2319.7092 -2319.7092 -2.6289257 -8.5905916 -0.83167556 1.53549 -2319.7092 0 1811700 -2319.7092 -2319.7092 -0.269206 -0.31764007 0.63156275 -1.1215407 -2319.7092 0 1811800 -2319.7092 -2319.7092 -0.019116162 -0.17651705 0.040036474 0.07913209 -2319.7092 0 1811900 -2319.7092 -2319.7092 -0.12228483 -0.03922978 -0.2166813 -0.1109434 -2319.7092 0 1811999 -2319.7092 -2319.7092 0.0038005164 0.0058420328 -0.0011484134 0.00670793 -2319.7092 0 Loop time of 1.27604 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.4842678 -2319.70919255 -2319.70919255 Force two-norm initial, final = 25.7624 9.74171e-06 Force max component initial, final = 24.4593 7.24663e-06 Final line search alpha, max atom move = 1 7.24663e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89823 | 0.89823 | 0.89823 | 0.0 | 70.39 Neigh | 0.22556 | 0.22556 | 0.22556 | 0.0 | 17.68 Comm | 0.051242 | 0.051242 | 0.051242 | 0.0 | 4.02 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.05 Other | | 0.1002 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 254 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811999 -2321.2113 -2321.2113 -7112.6549 -4103.8576 2509.2724 -19743.379 -2321.2113 0 1812000 -2321.2184 -2321.2184 3198.0411 3423.1905 5788.8754 382.05733 -2321.2184 0 1812100 -2321.3771 -2321.3771 -270.71227 171.6852 -938.59843 -45.223578 -2321.3771 0 1812200 -2321.3796 -2321.3796 12.492734 53.473541 -38.766647 22.771309 -2321.3796 0 1812300 -2321.3796 -2321.3796 -13.258183 -10.492311 -10.784516 -18.497724 -2321.3796 0 1812400 -2321.3796 -2321.3796 -11.132031 9.2489983 12.588876 -55.233969 -2321.3796 0 1812500 -2321.3796 -2321.3796 2.5110532 -0.16518329 1.3736132 6.3247297 -2321.3796 0 1812600 -2321.3796 -2321.3796 0.47227448 0.47111173 0.89509969 0.05061201 -2321.3796 0 1812700 -2321.3796 -2321.3796 0.088216908 0.1230577 -0.32956566 0.47115868 -2321.3796 0 1812800 -2321.3796 -2321.3796 -0.030972102 0.035823395 -0.02247281 -0.10626689 -2321.3796 0 1812900 -2321.3796 -2321.3796 -0.019265847 -0.037693454 -7.4923889e-05 -0.020029163 -2321.3796 0 1813000 -2321.3796 -2321.3796 -0.012553265 -0.0070556984 -0.0065985682 -0.024005529 -2321.3796 0 1813100 -2321.3796 -2321.3796 0.0001477269 -0.00068840771 0.00096012731 0.0001714611 -2321.3796 0 1813200 -2321.3796 -2321.3796 4.7394762e-08 9.6844445e-08 3.8721468e-08 6.618371e-09 -2321.3796 0 1813236 -2321.3796 -2321.3796 -3.5440702e-08 -8.104953e-08 -1.9853183e-07 1.7325926e-07 -2321.3796 0 Loop time of 1.8486 on 1 procs for 1237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.21127516 -2321.37960531 -2321.37960531 Force two-norm initial, final = 22.8453 3.5317e-10 Force max component initial, final = 21.3141 2.14198e-10 Final line search alpha, max atom move = 1 2.14198e-10 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.35 | 1.35 | 1.35 | 0.0 | 73.03 Neigh | 0.27433 | 0.27433 | 0.27433 | 0.0 | 14.84 Comm | 0.072463 | 0.072463 | 0.072463 | 0.0 | 3.92 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.05 Other | | 0.1506 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 308 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813236 -2322.4921 -2322.4921 -5352.9326 -5605.6465 3780.3771 -14233.528 -2322.4921 0 1813300 -2322.5762 -2322.5762 1049.3906 842.96619 1369.6681 935.53762 -2322.5762 0 1813400 -2322.5787 -2322.5787 -91.239672 -602.16017 128.79587 199.64529 -2322.5787 0 1813500 -2322.5788 -2322.5788 12.407137 -3.3936005 -2.5065461 43.121558 -2322.5788 0 1813600 -2322.5788 -2322.5788 -0.38485114 -0.78694071 -0.10359865 -0.26401407 -2322.5788 0 1813650 -2322.5788 -2322.5788 0.34388665 -0.30284927 0.81527219 0.51923704 -2322.5788 0 Loop time of 0.68719 on 1 procs for 414 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.49212611 -2322.57883941 -2322.57883941 Force two-norm initial, final = 17.63 0.00111062 Force max component initial, final = 15.3584 0.000879224 Final line search alpha, max atom move = 1 0.000879224 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45226 | 0.45226 | 0.45226 | 0.0 | 65.81 Neigh | 0.15414 | 0.15414 | 0.15414 | 0.0 | 22.43 Comm | 0.029074 | 0.029074 | 0.029074 | 0.0 | 4.23 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.05 Other | | 0.05128 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59986 ave 59986 max 59986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59986 Ave neighs/atom = 517.121 Neighbor list builds = 174 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813650 -2323.1366 -2323.1366 -2536.3454 -5905.3482 5128.7222 -6832.4101 -2323.1366 0 1813700 -2323.1569 -2323.1569 -236.85492 237.32379 -451.42972 -496.45884 -2323.1569 0 1813800 -2323.1577 -2323.1577 62.39745 89.687435 83.303811 14.201104 -2323.1577 0 1813900 -2323.1577 -2323.1577 -10.683404 16.084941 -68.298643 20.163491 -2323.1577 0 1814000 -2323.1577 -2323.1577 0.11411795 -0.58045782 0.18331429 0.73949737 -2323.1577 0 1814100 -2323.1577 -2323.1577 -0.69276117 -1.508457 -0.96480366 0.39497714 -2323.1577 0 1814200 -2323.1577 -2323.1577 0.006160763 -0.0041199295 -0.003209369 0.025811588 -2323.1577 0 1814300 -2323.1577 -2323.1577 -0.015333659 0.0021455428 -0.018443892 -0.029702629 -2323.1577 0 1814400 -2323.1577 -2323.1577 0.00037062402 0.00040890012 0.00038035414 0.0003226178 -2323.1577 0 1814500 -2323.1577 -2323.1577 -4.4117262e-07 -3.5587049e-06 7.3419606e-07 1.500991e-06 -2323.1577 0 1814534 -2323.1577 -2323.1577 -1.0247091e-07 -4.4084713e-08 -2.5663915e-07 -6.6888669e-09 -2323.1577 0 Loop time of 1.29713 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.13655384 -2323.15767469 -2323.15767469 Force two-norm initial, final = 11.4353 3.34139e-10 Force max component initial, final = 7.36988 2.76712e-10 Final line search alpha, max atom move = 1 2.76712e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96174 | 0.96174 | 0.96174 | 0.0 | 74.14 Neigh | 0.17504 | 0.17504 | 0.17504 | 0.0 | 13.49 Comm | 0.051025 | 0.051025 | 0.051025 | 0.0 | 3.93 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.06 Other | | 0.1084 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 198 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814534 -2323.1225 -2323.1225 158.30885 -6020.3046 6060.4379 434.79328 -2323.1225 0 1814600 -2323.1243 -2323.1243 -3.7244004 -2.7401132 -3.4424924 -4.9905957 -2323.1243 0 1814700 -2323.1243 -2323.1243 -0.12865894 -0.16537584 -0.1405448 -0.080056175 -2323.1243 0 1814800 -2323.1243 -2323.1243 0.059667054 0.15400514 0.11213317 -0.087137154 -2323.1243 0 1814900 -2323.1243 -2323.1243 0.00044061722 0.00052393299 0.00055207327 0.00024584541 -2323.1243 0 1815000 -2323.1243 -2323.1243 2.4835411e-06 2.7125459e-06 2.8406699e-06 1.8974076e-06 -2323.1243 0 1815013 -2323.1243 -2323.1243 -2.6349656e-07 1.1991254e-06 -1.561838e-06 -4.2777711e-07 -2323.1243 0 Loop time of 0.672191 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.12247332 -2323.12431147 -2323.12431147 Force two-norm initial, final = 9.2261 2.23217e-09 Force max component initial, final = 6.53619 1.684e-09 Final line search alpha, max atom move = 1 1.684e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52755 | 0.52755 | 0.52755 | 0.0 | 78.48 Neigh | 0.060302 | 0.060302 | 0.060302 | 0.0 | 8.97 Comm | 0.025134 | 0.025134 | 0.025134 | 0.0 | 3.74 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.07 Other | | 0.05866 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 1815013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815013 -2323.2283 -2323.2283 -471.37881 -84.020846 -64.271086 -1265.8445 -2323.2283 0 1815100 -2323.229 -2323.229 3.5845258 3.8840668 1.5508072 5.3187035 -2323.229 0 1815200 -2323.229 -2323.229 1.5813029 0.81840861 1.6160752 2.3094248 -2323.229 0 1815300 -2323.229 -2323.229 -0.039902885 -0.11610344 -0.063467069 0.059861857 -2323.229 0 1815400 -2323.229 -2323.229 -0.0011763857 -0.01660429 0.010211244 0.0028638898 -2323.229 0 1815500 -2323.229 -2323.229 -0.00013419757 -0.00019336417 0.00039352416 -0.00060275271 -2323.229 0 1815600 -2323.229 -2323.229 -2.5908799e-07 -2.8301346e-06 3.8321006e-06 -1.77923e-06 -2323.229 0 1815663 -2323.229 -2323.229 -1.4886181e-09 2.4713146e-08 -8.6084955e-08 5.6905955e-08 -2323.229 0 Loop time of 0.929218 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 = -2323.22831898 -2323.22897946 -2323.22897946 Force two-norm initial, final = 1.43509 1.37089e-10 Force max component initial, final = 1.36523 9.28403e-11 Final line search alpha, max atom move = 1 9.28403e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71614 | 0.71614 | 0.71614 | 0.0 | 77.07 Neigh | 0.09767 | 0.09767 | 0.09767 | 0.0 | 10.51 Comm | 0.035227 | 0.035227 | 0.035227 | 0.0 | 3.79 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.06 Other | | 0.07951 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815663 -2322.7438 -2322.7438 2214.1924 -5666.041 6467.5127 5841.1055 -2322.7438 0 1815700 -2322.7578 -2322.7578 -507.14392 -724.04847 64.727379 -862.11067 -2322.7578 0 1815800 -2322.7587 -2322.7587 -105.70557 -215.64667 -63.75058 -37.719459 -2322.7587 0 1815900 -2322.7587 -2322.7587 24.140454 11.442671 16.547927 44.430763 -2322.7587 0 1816000 -2322.7587 -2322.7587 1.9945171 2.7305379 1.8223502 1.430663 -2322.7587 0 1816100 -2322.7587 -2322.7587 -3.4152068 -3.084999 0.69202584 -7.8526473 -2322.7587 0 1816183 -2322.7587 -2322.7587 -0.035229705 0.22721913 -0.54081033 0.20790209 -2322.7587 0 Loop time of 0.842999 on 1 procs for 520 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.74375517 -2322.75872069 -2322.75872069 Force two-norm initial, final = 11.383 0.000744935 Force max component initial, final = 6.97509 0.000583191 Final line search alpha, max atom move = 1 0.000583191 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57503 | 0.57503 | 0.57503 | 0.0 | 68.21 Neigh | 0.16967 | 0.16967 | 0.16967 | 0.0 | 20.13 Comm | 0.034275 | 0.034275 | 0.034275 | 0.0 | 4.07 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.05 Other | | 0.06349 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 190 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816183 -2322.0018 -2322.0018 3617.574 -4655.4897 6210.0679 9298.1438 -2322.0018 0 1816200 -2322.0293 -2322.0293 -1092.2908 -166.10995 -149.46288 -2961.2995 -2322.0293 0 1816300 -2322.0351 -2322.0351 -23.578495 140.10222 -14.607607 -196.23009 -2322.0351 0 1816400 -2322.0352 -2322.0352 0.71095954 2.0268459 0.64723095 -0.54119818 -2322.0352 0 1816500 -2322.0352 -2322.0352 -4.2328899 -4.8243654 -6.5912904 -1.2830139 -2322.0352 0 1816600 -2322.0352 -2322.0352 -0.84487007 -2.0062282 1.8714014 -2.3997835 -2322.0352 0 1816700 -2322.0352 -2322.0352 0.39478751 0.84995556 -0.022619516 0.35702649 -2322.0352 0 1816800 -2322.0352 -2322.0352 0.0078816548 0.022226009 -0.00087628494 0.0022952403 -2322.0352 0 1816900 -2322.0352 -2322.0352 0.0005657623 -0.029945496 0.043757033 -0.012114249 -2322.0352 0 1816921 -2322.0352 -2322.0352 -6.6592978e-06 0.00010048204 -0.00090535265 0.00078489272 -2322.0352 0 Loop time of 1.15421 on 1 procs for 738 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.00182625 -2322.03520637 -2322.03520637 Force two-norm initial, final = 13.4238 3.2732e-06 Force max component initial, final = 10.0291 9.76563e-07 Final line search alpha, max atom move = 1 9.76563e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81347 | 0.81347 | 0.81347 | 0.0 | 70.48 Neigh | 0.20455 | 0.20455 | 0.20455 | 0.0 | 17.72 Comm | 0.045895 | 0.045895 | 0.045895 | 0.0 | 3.98 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.05 Other | | 0.08952 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59820 ave 59820 max 59820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59820 Ave neighs/atom = 515.69 Neighbor list builds = 229 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816921 -2321.2032 -2321.2032 4176.6871 -3792.6071 5639.2377 10683.431 -2321.2032 0 1817000 -2321.2434 -2321.2434 25.430101 -130.4148 -68.773148 275.47825 -2321.2434 0 1817100 -2321.2438 -2321.2438 -11.665421 -18.009339 -8.4874061 -8.4995176 -2321.2438 0 1817200 -2321.2438 -2321.2438 -0.32985493 -15.424445 12.790694 1.6441853 -2321.2438 0 1817300 -2321.2438 -2321.2438 1.1969853 1.7486189 0.57872391 1.263613 -2321.2438 0 1817400 -2321.2438 -2321.2438 -0.32596007 0.50195485 -1.7491823 0.26934721 -2321.2438 0 1817500 -2321.2438 -2321.2438 0.048772146 -0.036115201 -0.045914695 0.22834633 -2321.2438 0 1817600 -2321.2438 -2321.2438 0.10981104 0.10762819 0.15315439 0.068650548 -2321.2438 0 1817694 -2321.2438 -2321.2438 -8.3855955e-05 0.00049583372 1.4894287e-05 -0.00076229587 -2321.2438 0 Loop time of 1.17678 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.20316399 -2321.24384398 -2321.24384398 Force two-norm initial, final = 14.0813 1.28748e-06 Force max component initial, final = 11.5256 8.22349e-07 Final line search alpha, max atom move = 1 8.22349e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85121 | 0.85121 | 0.85121 | 0.0 | 72.33 Neigh | 0.1848 | 0.1848 | 0.1848 | 0.0 | 15.70 Comm | 0.045987 | 0.045987 | 0.045987 | 0.0 | 3.91 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.06 Other | | 0.09398 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59804 ave 59804 max 59804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59804 Ave neighs/atom = 515.552 Neighbor list builds = 207 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817694 -2320.475 -2320.475 3676.0661 -3094.2297 4583.1287 9539.2993 -2320.475 0 1817700 -2320.4976 -2320.4976 -33.71161 -2751.9307 4149.8148 -1499.0188 -2320.4976 0 1817800 -2320.509 -2320.509 77.128447 -126.25563 158.15479 199.48618 -2320.509 0 1817900 -2320.5092 -2320.5092 4.3125024 1.6822836 7.330881 3.9243427 -2320.5092 0 1818000 -2320.5092 -2320.5092 66.609183 74.857942 68.930616 56.03899 -2320.5092 0 1818100 -2320.5092 -2320.5092 8.5680843 13.15345 1.5478501 11.002953 -2320.5092 0 1818200 -2320.5092 -2320.5092 0.16594953 0.14681147 0.21662938 0.13440774 -2320.5092 0 1818217 -2320.5092 -2320.5092 -0.013624485 -0.17840612 0.45479235 -0.31725969 -2320.5092 0 Loop time of 0.893038 on 1 procs for 523 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.4749707 -2320.50917854 -2320.50917854 Force two-norm initial, final = 12.3118 0.000633092 Force max component initial, final = 10.2938 0.00049083 Final line search alpha, max atom move = 1 0.00049083 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57614 | 0.57614 | 0.57614 | 0.0 | 64.51 Neigh | 0.21448 | 0.21448 | 0.21448 | 0.0 | 24.02 Comm | 0.037704 | 0.037704 | 0.037704 | 0.0 | 4.22 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.05 Other | | 0.06415 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59772 ave 59772 max 59772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59772 Ave neighs/atom = 515.276 Neighbor list builds = 240 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818217 -2319.8837 -2319.8837 3064.1309 -2253.9239 3500.327 7945.9896 -2319.8837 0 1818300 -2319.9066 -2319.9066 8.4213782 -146.36518 357.21715 -185.58783 -2319.9066 0 1818400 -2319.9069 -2319.9069 3.266122 3.2198301 4.088031 2.4905049 -2319.9069 0 1818500 -2319.907 -2319.907 10.785261 11.50889 9.7035884 11.143304 -2319.907 0 1818600 -2319.907 -2319.907 1.3694799 4.116508 -1.8214222 1.813354 -2319.907 0 1818700 -2319.907 -2319.907 -0.072694742 3.4893328 -1.8947309 -1.8126861 -2319.907 0 1818800 -2319.907 -2319.907 -0.25255553 -0.054225435 -0.96944898 0.26600783 -2319.907 0 1818900 -2319.907 -2319.907 0.28287906 -0.53025048 1.1728533 0.20603436 -2319.907 0 1818908 -2319.907 -2319.907 -0.018111063 -0.52093783 0.048822902 0.41778174 -2319.907 0 Loop time of 1.05016 on 1 procs for 691 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.88371572 -2319.9069537 -2319.9069537 Force two-norm initial, final = 10.0219 0.000831151 Force max component initial, final = 8.57627 0.000562404 Final line search alpha, max atom move = 1 0.000562404 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75868 | 0.75868 | 0.75868 | 0.0 | 72.24 Neigh | 0.16588 | 0.16588 | 0.16588 | 0.0 | 15.80 Comm | 0.040749 | 0.040749 | 0.040749 | 0.0 | 3.88 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.05 Other | | 0.08415 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 186 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818908 -2319.4676 -2319.4676 2129.9463 -1445.8771 2268.7187 5566.9974 -2319.4676 0 1819000 -2319.4791 -2319.4791 -80.10877 -225.91928 -33.215657 18.80863 -2319.4791 0 1819100 -2319.4793 -2319.4793 11.273297 43.713303 9.200407 -19.093817 -2319.4793 0 1819200 -2319.4793 -2319.4793 5.2928466 -2.9928295 5.3380482 13.533321 -2319.4793 0 1819300 -2319.4793 -2319.4793 -0.43296312 0.061598348 0.66784066 -2.0283284 -2319.4793 0 1819400 -2319.4793 -2319.4793 -0.019120972 -0.10070315 -0.36200477 0.40534501 -2319.4793 0 1819418 -2319.4793 -2319.4793 -0.26994255 -0.4920392 -0.1088211 -0.20896734 -2319.4793 0 Loop time of 0.804144 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 = -2319.46761429 -2319.47926378 -2319.47926378 Force two-norm initial, final = 6.91915 0.000601036 Force max component initial, final = 6.00967 0.000531257 Final line search alpha, max atom move = 1 0.000531257 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55916 | 0.55916 | 0.55916 | 0.0 | 69.53 Neigh | 0.14889 | 0.14889 | 0.14889 | 0.0 | 18.52 Comm | 0.032776 | 0.032776 | 0.032776 | 0.0 | 4.08 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.06 Other | | 0.06277 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 166 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819418 -2319.2461 -2319.2461 1125.5078 -778.15044 1179.4065 2975.2675 -2319.2461 0 1819500 -2319.2494 -2319.2494 15.03749 62.958599 54.890242 -72.736372 -2319.2494 0 1819600 -2319.2495 -2319.2495 2.3812755 4.5534497 7.4840431 -4.8936663 -2319.2495 0 1819700 -2319.2495 -2319.2495 -2.9328907 -4.9069746 3.9489435 -7.8406409 -2319.2495 0 1819800 -2319.2495 -2319.2495 0.14983699 0.16721863 0.16001847 0.12227387 -2319.2495 0 1819882 -2319.2495 -2319.2495 -0.0077769426 -0.016000671 -0.0014410239 -0.0058891329 -2319.2495 0 Loop time of 0.698779 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 = -2319.24607949 -2319.24947774 -2319.24947774 Force two-norm initial, final = 3.6885 2.55789e-05 Force max component initial, final = 3.21227 1.72768e-05 Final line search alpha, max atom move = 1 1.72768e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50789 | 0.50789 | 0.50789 | 0.0 | 72.68 Neigh | 0.10577 | 0.10577 | 0.10577 | 0.0 | 15.14 Comm | 0.027665 | 0.027665 | 0.027665 | 0.0 | 3.96 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.05 Other | | 0.05698 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 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 : 1819882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819882 -2319.226 -2319.226 57.424527 -219.16723 100.15108 291.28974 -2319.226 0 1819900 -2319.2261 -2319.2261 10.269395 8.4405156 -2.1586855 24.526356 -2319.2261 0 1820000 -2319.2261 -2319.2261 0.35665026 0.59117632 -2.0307721 2.5095465 -2319.2261 0 1820100 -2319.2261 -2319.2261 0.049076096 -0.063595687 0.016400703 0.19442327 -2319.2261 0 1820200 -2319.2261 -2319.2261 0.007581962 -0.034880352 -0.0086470136 0.066273252 -2319.2261 0 1820253 -2319.2261 -2319.2261 -0.00068063605 0.0045290816 -0.004213037 -0.0023579528 -2319.2261 0 Loop time of 0.535797 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.22601772 -2319.22605905 -2319.22605905 Force two-norm initial, final = 0.42319 7.39956e-06 Force max component initial, final = 0.314515 4.89025e-06 Final line search alpha, max atom move = 1 4.89025e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41586 | 0.41586 | 0.41586 | 0.0 | 77.62 Neigh | 0.054093 | 0.054093 | 0.054093 | 0.0 | 10.10 Comm | 0.020029 | 0.020029 | 0.020029 | 0.0 | 3.74 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.06 Other | | 0.04544 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820253 -2319.4071 -2319.4071 -852.97137 583.00917 -879.89571 -2262.0276 -2319.4071 0 1820300 -2319.4091 -2319.4091 24.463723 51.336315 -81.457379 103.51223 -2319.4091 0 1820400 -2319.4091 -2319.4091 18.062009 40.302404 -6.1500583 20.033683 -2319.4091 0 1820500 -2319.4091 -2319.4091 -2.7462318 -4.1857286 -3.1226847 -0.93028217 -2319.4091 0 1820600 -2319.4091 -2319.4091 0.39860801 1.4146574 0.26689587 -0.48572927 -2319.4091 0 1820700 -2319.4091 -2319.4091 -0.021405582 -0.041464489 -0.11686412 0.094111864 -2319.4091 0 1820800 -2319.4091 -2319.4091 0.0108942 0.029620612 -0.012498401 0.015560389 -2319.4091 0 1820833 -2319.4091 -2319.4091 0.032556238 0.070378676 -0.0052893622 0.0325794 -2319.4091 0 Loop time of 0.875139 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 = -2319.40714698 -2319.40913162 -2319.40913162 Force two-norm initial, final = 2.79304 8.538e-05 Force max component initial, final = 2.4424 7.59851e-05 Final line search alpha, max atom move = 1 7.59851e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64898 | 0.64898 | 0.64898 | 0.0 | 74.16 Neigh | 0.12057 | 0.12057 | 0.12057 | 0.0 | 13.78 Comm | 0.033736 | 0.033736 | 0.033736 | 0.0 | 3.85 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.05 Other | | 0.07127 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820833 -2319.7842 -2319.7842 -1845.0863 1229.3778 -1925.0593 -4839.5774 -2319.7842 0 1820900 -2319.7928 -2319.7928 81.454911 181.36873 116.88935 -53.893351 -2319.7928 0 1821000 -2319.7931 -2319.7931 -338.59652 -218.73422 -411.87984 -385.17551 -2319.7931 0 1821100 -2319.7931 -2319.7931 -2.5434758 -5.7341633 -3.6954023 1.7991382 -2319.7931 0 1821200 -2319.7931 -2319.7931 -0.42797061 0.60511558 -0.88950211 -0.9995253 -2319.7931 0 1821300 -2319.7931 -2319.7931 -1.1647752 -1.3103206 -1.0921905 -1.0918145 -2319.7931 0 1821400 -2319.7931 -2319.7931 -0.012874425 0.089729501 -0.33586283 0.20751006 -2319.7931 0 1821500 -2319.7931 -2319.7931 -0.0029875962 0.031526499 -0.046064178 0.0055748904 -2319.7931 0 1821581 -2319.7931 -2319.7931 0.0091466369 0.0070574773 0.012901461 0.0074809725 -2319.7931 0 Loop time of 1.14102 on 1 procs for 748 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.78417612 -2319.7931168 -2319.7931168 Force two-norm initial, final = 5.97826 1.78487e-05 Force max component initial, final = 5.22519 1.39281e-05 Final line search alpha, max atom move = 1 1.39281e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8397 | 0.8397 | 0.8397 | 0.0 | 73.59 Neigh | 0.16578 | 0.16578 | 0.16578 | 0.0 | 14.53 Comm | 0.043844 | 0.043844 | 0.043844 | 0.0 | 3.84 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.06 Other | | 0.0909 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 184 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821581 -2320.342 -2320.342 -2555.027 2012.6804 -2852.3071 -6825.4541 -2320.342 0 1821600 -2320.3582 -2320.3582 -53.757152 82.555703 370.20392 -614.03108 -2320.3582 0 1821700 -2320.3609 -2320.3609 -166.44504 -155.65582 -216.5459 -127.13341 -2320.3609 0 1821800 -2320.3609 -2320.3609 11.233689 12.679266 -1.9419163 22.963718 -2320.3609 0 1821900 -2320.3609 -2320.3609 0.28550574 -15.594118 13.122957 3.3276782 -2320.3609 0 1822000 -2320.3609 -2320.3609 -0.56220844 0.64456875 0.22402476 -2.5552188 -2320.3609 0 1822100 -2320.3609 -2320.3609 0.52155106 0.31182648 0.29989031 0.95293638 -2320.3609 0 1822200 -2320.3609 -2320.3609 0.14460741 0.10413999 0.07776389 0.25191836 -2320.3609 0 1822300 -2320.3609 -2320.3609 -0.011122733 -0.0094408136 -0.014564761 -0.0093626233 -2320.3609 0 1822400 -2320.3609 -2320.3609 -1.502422e-05 -4.9593215e-05 2.2165669e-05 -1.7645113e-05 -2320.3609 0 1822428 -2320.3609 -2320.3609 -1.1033141e-06 -8.0938833e-07 -1.3805386e-06 -1.1200152e-06 -2320.3609 0 Loop time of 1.27647 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 = -2320.34195323 -2320.36088769 -2320.36088769 Force two-norm initial, final = 8.57342 3.10044e-09 Force max component initial, final = 7.36843 1.49017e-09 Final line search alpha, max atom move = 1 1.49017e-09 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94822 | 0.94822 | 0.94822 | 0.0 | 74.28 Neigh | 0.17621 | 0.17621 | 0.17621 | 0.0 | 13.80 Comm | 0.048586 | 0.048586 | 0.048586 | 0.0 | 3.81 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.06 Other | | 0.1025 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 195 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822428 -2321.0445 -2321.0445 -3212.0646 2650.8034 -3801.9335 -8485.0637 -2321.0445 0 1822500 -2321.0738 -2321.0738 133.99494 182.89744 170.70897 48.378394 -2321.0738 0 1822600 -2321.0743 -2321.0743 -9.2462055 -5.9258019 -7.1043539 -14.708461 -2321.0743 0 1822700 -2321.0743 -2321.0743 0.20583781 -4.3613999 6.6369794 -1.6580661 -2321.0743 0 1822800 -2321.0743 -2321.0743 1.7976901 3.0280621 0.6547574 1.7102509 -2321.0743 0 1822900 -2321.0743 -2321.0743 -0.021371703 0.69641164 -0.099192243 -0.66133451 -2321.0743 0 1822984 -2321.0743 -2321.0743 -0.45603249 -1.0898925 0.012448039 -0.29065304 -2321.0743 0 Loop time of 0.919039 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 = -2321.04449101 -2321.07429942 -2321.07429942 Force two-norm initial, final = 10.8027 0.00136817 Force max component initial, final = 9.15857 0.00117604 Final line search alpha, max atom move = 1 0.00117604 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62347 | 0.62347 | 0.62347 | 0.0 | 67.84 Neigh | 0.19028 | 0.19028 | 0.19028 | 0.0 | 20.70 Comm | 0.037112 | 0.037112 | 0.037112 | 0.0 | 4.04 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.05 Other | | 0.06762 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 211 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822984 -2321.8302 -2321.8302 -3667.3558 3351.9921 -4704.6002 -9649.4594 -2321.8302 0 1823000 -2321.8614 -2321.8614 -1764.3895 -777.24573 -4591.0002 75.077317 -2321.8614 0 1823100 -2321.8675 -2321.8675 -24.018394 67.193526 -215.60578 76.357066 -2321.8675 0 1823200 -2321.8675 -2321.8675 31.58416 24.748074 33.217753 36.786654 -2321.8675 0 1823300 -2321.8675 -2321.8675 0.031755987 -1.6757351 -3.0930215 4.8640246 -2321.8675 0 1823400 -2321.8675 -2321.8675 2.0941079 4.3438711 1.3287616 0.60969093 -2321.8675 0 1823500 -2321.8675 -2321.8675 -0.25235892 -0.38367806 -0.27557852 -0.097820171 -2321.8675 0 1823600 -2321.8675 -2321.8675 0.0030508144 0.0018672985 0.0066028746 0.00068227004 -2321.8675 0 1823700 -2321.8675 -2321.8675 8.8512843e-06 -0.00032270707 0.00037425022 -2.4989293e-05 -2321.8675 0 1823800 -2321.8675 -2321.8675 4.8257466e-07 1.0613681e-06 8.5848218e-07 -4.7212629e-07 -2321.8675 0 1823865 -2321.8675 -2321.8675 8.2894202e-09 8.1362703e-08 -1.0776639e-07 5.1271943e-08 -2321.8675 0 Loop time of 1.35072 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.83016511 -2321.86754926 -2321.86754926 Force two-norm initial, final = 12.5241 1.8054e-10 Force max component initial, final = 10.4133 1.16281e-10 Final line search alpha, max atom move = 1 1.16281e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98751 | 0.98751 | 0.98751 | 0.0 | 73.11 Neigh | 0.20365 | 0.20365 | 0.20365 | 0.0 | 15.08 Comm | 0.051704 | 0.051704 | 0.051704 | 0.0 | 3.83 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.06 Other | | 0.1069 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 224 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823865 -2322.5949 -2322.5949 -3398.1303 4187.0111 -5493.587 -8887.8148 -2322.5949 0 1823900 -2322.6264 -2322.6264 -180.42048 -722.71635 252.9932 -71.538281 -2322.6264 0 1824000 -2322.6289 -2322.6289 -35.339838 -64.903498 275.94696 -317.06297 -2322.6289 0 1824100 -2322.629 -2322.629 36.143962 90.525469 -40.929349 58.835767 -2322.629 0 1824200 -2322.629 -2322.629 1.3341697 6.1324623 2.1834803 -4.3134334 -2322.629 0 1824300 -2322.629 -2322.629 1.154592 -1.0379153 6.9649055 -2.4632142 -2322.629 0 1824400 -2322.629 -2322.629 -0.34589272 -0.10472604 0.18254751 -1.1154996 -2322.629 0 1824500 -2322.629 -2322.629 -0.13920573 -0.048516998 -0.17327686 -0.19582333 -2322.629 0 1824600 -2322.629 -2322.629 0.54912843 0.051251179 0.82821653 0.76791757 -2322.629 0 1824627 -2322.629 -2322.629 -0.024052069 -0.039216106 -0.070362563 0.037422462 -2322.629 0 Loop time of 1.16982 on 1 procs for 762 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 = -2322.5948624 -2322.62899102 -2322.62899102 Force two-norm initial, final = 12.5006 0.000148082 Force max component initial, final = 9.58914 7.59104e-05 Final line search alpha, max atom move = 1 7.59104e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86141 | 0.86141 | 0.86141 | 0.0 | 73.64 Neigh | 0.16819 | 0.16819 | 0.16819 | 0.0 | 14.38 Comm | 0.045079 | 0.045079 | 0.045079 | 0.0 | 3.85 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.06 Other | | 0.09431 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 186 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824627 -2323.1703 -2323.1703 -2480.6103 5132.1794 -6014.5548 -6559.4556 -2323.1703 0 1824700 -2323.1894 -2323.1894 29.740137 91.107742 96.224972 -98.112305 -2323.1894 0 1824800 -2323.1898 -2323.1898 -2.86102 -1.3648858 -8.8619186 1.6437443 -2323.1898 0 1824900 -2323.1898 -2323.1898 0.4283631 4.162001 0.73682784 -3.6137395 -2323.1898 0 1825000 -2323.1898 -2323.1898 0.13016328 -1.370091 1.2079291 0.55265175 -2323.1898 0 1825100 -2323.1898 -2323.1898 0.6324207 0.78768703 0.52911208 0.58046297 -2323.1898 0 1825149 -2323.1898 -2323.1898 -0.16643137 -0.19214684 -0.0027222382 -0.30442504 -2323.1898 0 Loop time of 0.856752 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.17034674 -2323.18984709 -2323.18984709 Force two-norm initial, final = 11.2982 0.000456067 Force max component initial, final = 7.07558 0.000328394 Final line search alpha, max atom move = 1 0.000328394 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5854 | 0.5854 | 0.5854 | 0.0 | 68.33 Neigh | 0.17186 | 0.17186 | 0.17186 | 0.0 | 20.06 Comm | 0.03462 | 0.03462 | 0.03462 | 0.0 | 4.04 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.05 Other | | 0.06432 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 190 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825149 -2323.339 -2323.339 -678.46923 5917.7882 -6153.0946 -1800.1013 -2323.339 0 1825200 -2323.3421 -2323.3421 -46.396358 -90.111661 6.5610416 -55.638454 -2323.3421 0 1825300 -2323.3421 -2323.3421 -4.4758054 -1.5112961 -12.273506 0.35738604 -2323.3421 0 1825400 -2323.3421 -2323.3421 0.059234762 -0.0072221272 0.10517897 0.079747441 -2323.3421 0 1825500 -2323.3421 -2323.3421 -0.18750864 -0.20761738 -0.1911341 -0.16377443 -2323.3421 0 1825600 -2323.3421 -2323.3421 -0.0067904638 -0.019664759 0.036324752 -0.037031384 -2323.3421 0 1825617 -2323.3421 -2323.3421 0.0028070756 0.01333643 0.0080960727 -0.013011276 -2323.3421 0 Loop time of 0.720344 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.33899943 -2323.34212071 -2323.34212071 Force two-norm initial, final = 9.42941 2.52009e-05 Force max component initial, final = 6.63626 1.43791e-05 Final line search alpha, max atom move = 1 1.43791e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52528 | 0.52528 | 0.52528 | 0.0 | 72.92 Neigh | 0.1095 | 0.1095 | 0.1095 | 0.0 | 15.20 Comm | 0.028011 | 0.028011 | 0.028011 | 0.0 | 3.89 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.05 Other | | 0.05707 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825617 -2322.8943 -2322.8943 2025.9289 6395.7237 -5754.9676 5437.0306 -2322.8943 0 1825700 -2322.9074 -2322.9074 -244.38802 -389.93836 -90.629078 -252.59664 -2322.9074 0 1825800 -2322.9075 -2322.9075 13.636675 -4.5614936 17.847305 27.624213 -2322.9075 0 1825900 -2322.9075 -2322.9075 -14.196537 -67.943081 7.0634258 18.290044 -2322.9075 0 1826000 -2322.9075 -2322.9075 -0.48534055 -0.93972038 -0.36206924 -0.15423203 -2322.9075 0 1826050 -2322.9075 -2322.9075 0.12350203 0.079130815 -0.0099063757 0.30128165 -2322.9075 0 Loop time of 0.729785 on 1 procs for 433 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.89427004 -2322.90754363 -2322.90754363 Force two-norm initial, final = 11.1292 0.000338424 Force max component initial, final = 6.89767 0.000324913 Final line search alpha, max atom move = 1 0.000324913 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48685 | 0.48685 | 0.48685 | 0.0 | 66.71 Neigh | 0.15919 | 0.15919 | 0.15919 | 0.0 | 21.81 Comm | 0.029845 | 0.029845 | 0.029845 | 0.0 | 4.09 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.05 Other | | 0.05345 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 176 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826050 -2321.7601 -2321.7601 5217.2076 6350.963 -4804.0613 14104.721 -2321.7601 0 1826100 -2321.8324 -2321.8324 -197.18155 -213.58148 -159.35757 -218.60558 -2321.8324 0 1826200 -2321.8347 -2321.8347 -33.092995 7.6282924 -61.61603 -45.291248 -2321.8347 0 1826300 -2321.8349 -2321.8349 4.6138837 36.082466 -19.229231 -3.0115839 -2321.8349 0 1826400 -2321.8349 -2321.8349 8.4435486 22.062878 16.520797 -13.253029 -2321.8349 0 1826500 -2321.8349 -2321.8349 0.32414981 1.0809206 -3.9587253 3.8502541 -2321.8349 0 1826600 -2321.8349 -2321.8349 0.2412162 0.85617642 -0.04602584 -0.08650197 -2321.8349 0 1826700 -2321.8349 -2321.8349 0.058928923 0.071488524 0.12060235 -0.015304101 -2321.8349 0 1826800 -2321.8349 -2321.8349 0.087101538 -0.072618432 0.32570199 0.0082210566 -2321.8349 0 1826843 -2321.8349 -2321.8349 0.0022844927 0.0059021069 -0.0054167956 0.0063681668 -2321.8349 0 Loop time of 1.26954 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 = -2321.76011503 -2321.83489073 -2321.83489073 Force two-norm initial, final = 18.1042 3.66569e-05 Force max component initial, final = 15.2134 6.86808e-06 Final line search alpha, max atom move = 1 6.86808e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89026 | 0.89026 | 0.89026 | 0.0 | 70.12 Neigh | 0.23188 | 0.23188 | 0.23188 | 0.0 | 18.26 Comm | 0.050082 | 0.050082 | 0.050082 | 0.0 | 3.94 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.05 Other | | 0.09647 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 258 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826843 -2320.0692 -2320.0692 7996.4625 5453.3139 -3629.3119 22165.386 -2320.0692 0 1826900 -2320.2354 -2320.2354 -1821.595 -3481.8224 152.18191 -2135.1445 -2320.2354 0 1827000 -2320.2402 -2320.2402 -18.247978 -4.8529522 -53.049302 3.158321 -2320.2402 0 1827100 -2320.2403 -2320.2403 -3.7225749 -5.0937532 -5.6826294 -0.391342 -2320.2403 0 1827200 -2320.2403 -2320.2403 -0.46532127 0.92779842 -2.6436325 0.3198703 -2320.2403 0 1827300 -2320.2403 -2320.2403 0.64645416 2.6135459 0.61484233 -1.2890257 -2320.2403 0 1827400 -2320.2403 -2320.2403 -2.40711 -1.7404663 -5.5037053 0.022841488 -2320.2403 0 1827500 -2320.2403 -2320.2403 0.02781805 -0.12599692 0.096056541 0.11339453 -2320.2403 0 1827600 -2320.2403 -2320.2403 -0.22662707 -0.11770505 -0.32952727 -0.23264888 -2320.2403 0 1827700 -2320.2403 -2320.2403 0.00010425023 0.0010755797 0.00044386442 -0.0012066935 -2320.2403 0 1827797 -2320.2403 -2320.2403 -1.163356e-06 1.9023254e-06 1.771955e-06 -7.1643483e-06 -2320.2403 0 Loop time of 1.47428 on 1 procs for 954 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.06921648 -2320.24030611 -2320.24030611 Force two-norm initial, final = 26.009 4.23598e-08 Force max component initial, final = 23.9145 9.00226e-09 Final line search alpha, max atom move = 1 9.00226e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0702 | 1.0702 | 1.0702 | 0.0 | 72.59 Neigh | 0.23042 | 0.23042 | 0.23042 | 0.0 | 15.63 Comm | 0.056833 | 0.056833 | 0.056833 | 0.0 | 3.85 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.06 Other | | 0.1159 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 256 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827797 -2318.0882 -2318.0882 9814.4705 4103.7902 -2454.6958 27794.317 -2318.0882 0 1827800 -2318.1259 -2318.1259 12410.642 4315.3051 5478.2916 27438.328 -2318.1259 0 1827900 -2318.3368 -2318.3368 -422.26575 -795.38735 -734.48458 263.07466 -2318.3368 0 1828000 -2318.3416 -2318.3416 14.353043 1.1091923 62.48063 -20.530692 -2318.3416 0 1828100 -2318.3417 -2318.3417 25.442468 -27.639348 76.938563 27.028189 -2318.3417 0 1828200 -2318.3417 -2318.3417 -1.4911532 -2.8618677 -4.2581172 2.6465252 -2318.3417 0 1828300 -2318.3417 -2318.3417 0.18429577 -3.5587725 3.1074001 1.0042597 -2318.3417 0 1828344 -2318.3417 -2318.3417 -0.014004681 -0.39292697 0.52461492 -0.17370199 -2318.3417 0 Loop time of 1.00242 on 1 procs for 547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2318.08823345 -2318.34167898 -2318.34167898 Force two-norm initial, final = 31.7839 0.000830365 Force max component initial, final = 30.0012 0.000566614 Final line search alpha, max atom move = 1 0.000566614 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61699 | 0.61699 | 0.61699 | 0.0 | 61.55 Neigh | 0.27506 | 0.27506 | 0.27506 | 0.0 | 27.44 Comm | 0.042557 | 0.042557 | 0.042557 | 0.0 | 4.25 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.04 Other | | 0.06726 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 306 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828344 -2316.0585 -2316.0585 10513.623 2616.3045 -1522.0354 30446.599 -2316.0585 0 1828400 -2316.3385 -2316.3385 1254.3249 1074.8253 1989.2085 698.9409 -2316.3385 0 1828500 -2316.3516 -2316.3516 -95.819927 125.39099 -221.15623 -191.69453 -2316.3516 0 1828600 -2316.3519 -2316.3519 -5.0444139 -18.296106 -3.6973987 6.8602625 -2316.3519 0 1828700 -2316.352 -2316.352 0.97089738 -1.204766 1.2034936 2.9139645 -2316.352 0 1828800 -2316.352 -2316.352 -0.34236697 0.16134939 -0.28641652 -0.90203379 -2316.352 0 1828900 -2316.352 -2316.352 -0.20710088 0.18479817 -0.45380625 -0.35229455 -2316.352 0 1829000 -2316.352 -2316.352 0.23717915 0.63096398 0.43860886 -0.3580354 -2316.352 0 1829100 -2316.352 -2316.352 -0.33226249 -0.047021332 -0.42631074 -0.5234554 -2316.352 0 1829200 -2316.352 -2316.352 -0.0010734992 0.00089576712 -0.0017233438 -0.002392921 -2316.352 0 1829282 -2316.352 -2316.352 -0.00061472993 -0.0030332528 0.0013141434 -0.00012508048 -2316.352 0 Loop time of 1.45785 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2316.05845607 -2316.35195039 -2316.35195039 Force two-norm initial, final = 34.479 3.60563e-06 Force max component initial, final = 32.8824 3.27838e-06 Final line search alpha, max atom move = 1 3.27838e-06 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0514 | 1.0514 | 1.0514 | 0.0 | 72.12 Neigh | 0.235 | 0.235 | 0.235 | 0.0 | 16.12 Comm | 0.056451 | 0.056451 | 0.056451 | 0.0 | 3.87 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.05 Other | | 0.114 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 262 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829282 -2314.1423 -2314.1423 10218.6 1126.8768 -873.40785 30402.332 -2314.1423 0 1829300 -2314.3884 -2314.3884 -5714.6598 -7643.2722 -7253.8001 -2246.9072 -2314.3884 0 1829400 -2314.4262 -2314.4262 18.131451 69.725358 52.991747 -68.322751 -2314.4262 0 1829500 -2314.4267 -2314.4267 -17.467174 0.098340503 -4.1327643 -48.367098 -2314.4267 0 1829600 -2314.4268 -2314.4268 -2.8773478 -21.565165 32.149955 -19.216833 -2314.4268 0 1829700 -2314.4268 -2314.4268 0.71260354 24.255534 -35.388738 13.271015 -2314.4268 0 1829800 -2314.4268 -2314.4268 -0.5207458 -0.4592902 -1.0263254 -0.076621809 -2314.4268 0 1829900 -2314.4268 -2314.4268 0.054448708 -0.45554239 0.01274375 0.60614476 -2314.4268 0 1829924 -2314.4268 -2314.4268 0.30147377 0.26439458 0.084982531 0.5550442 -2314.4268 0 Loop time of 1.14321 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2314.1423081 -2314.42677464 -2314.42677464 Force two-norm initial, final = 34.2869 0.000681818 Force max component initial, final = 32.8555 0.000599789 Final line search alpha, max atom move = 1 0.000599789 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72099 | 0.72099 | 0.72099 | 0.0 | 63.07 Neigh | 0.29475 | 0.29475 | 0.29475 | 0.0 | 25.78 Comm | 0.048058 | 0.048058 | 0.048058 | 0.0 | 4.20 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.05 Other | | 0.07874 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 327 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829924 -2312.4033 -2312.4033 9478.7349 117.24814 -458.22448 28777.181 -2312.4033 0 1830000 -2312.6497 -2312.6497 205.40465 282.97143 170.06236 163.18017 -2312.6497 0 1830100 -2312.6543 -2312.6543 -239.22161 -208.00131 -271.8366 -237.82693 -2312.6543 0 1830200 -2312.6544 -2312.6544 -23.791174 -20.499616 -57.218182 6.3442767 -2312.6544 0 1830300 -2312.6544 -2312.6544 0.053851242 0.23350206 1.4960348 -1.5679832 -2312.6544 0 1830400 -2312.6544 -2312.6544 0.18350049 -0.059475655 -0.24346459 0.85344173 -2312.6544 0 1830402 -2312.6544 -2312.6544 -0.085039692 -0.091905169 -0.078182354 -0.085031552 -2312.6544 0 Loop time of 0.810492 on 1 procs for 478 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2312.40334299 -2312.6543658 -2312.6543658 Force two-norm initial, final = 32.4008 0.000216925 Force max component initial, final = 31.1191 9.9457e-05 Final line search alpha, max atom move = 1 9.9457e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53563 | 0.53563 | 0.53563 | 0.0 | 66.09 Neigh | 0.18182 | 0.18182 | 0.18182 | 0.0 | 22.43 Comm | 0.033303 | 0.033303 | 0.033303 | 0.0 | 4.11 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.05 Other | | 0.05925 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 201 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830402 -2310.8709 -2310.8709 8618.8687 -279.13746 -174.62216 26310.366 -2310.8709 0 1830500 -2311.0766 -2311.0766 -253.12356 -383.3586 -273.91245 -102.09964 -2311.0766 0 1830600 -2311.0785 -2311.0785 30.072614 -80.383218 46.99516 123.6059 -2311.0785 0 1830700 -2311.0786 -2311.0786 -68.784111 -64.385532 -48.067712 -93.899089 -2311.0786 0 1830800 -2311.0786 -2311.0786 4.0652035 4.8893285 4.1670646 3.1392173 -2311.0786 0 1830900 -2311.0786 -2311.0786 -0.61044024 -3.4146008 -8.3268579 9.910138 -2311.0786 0 1831000 -2311.0786 -2311.0786 -0.38799829 -0.48504518 -1.4054 0.72645031 -2311.0786 0 1831100 -2311.0786 -2311.0786 0.0031679942 -0.13621328 0.18685736 -0.041140105 -2311.0786 0 1831200 -2311.0786 -2311.0786 0.27483344 0.41563643 0.45682762 -0.047963726 -2311.0786 0 1831300 -2311.0786 -2311.0786 -0.0048824126 -0.0071250638 0.0017647001 -0.0092868741 -2311.0786 0 1831400 -2311.0786 -2311.0786 -0.0022276036 -0.0021930388 -0.0045917282 0.00010195606 -2311.0786 0 1831500 -2311.0786 -2311.0786 0.0014434321 0.0013056554 0.0052916599 -0.0022670189 -2311.0786 0 1831600 -2311.0786 -2311.0786 0.00038549104 0.0015877176 0.0019655232 -0.0023967676 -2311.0786 0 1831700 -2311.0786 -2311.0786 0.00014026884 0.001675899 0.0012964038 -0.0025514962 -2311.0786 0 1831800 -2311.0786 -2311.0786 0.00016130001 0.0014322758 0.0011201765 -0.0020685522 -2311.0786 0 1831900 -2311.0786 -2311.0786 -4.2216816e-07 -1.9531128e-07 -7.9291985e-07 -2.7827334e-07 -2311.0786 0 1831980 -2311.0786 -2311.0786 8.7800971e-08 1.0151421e-07 -2.9827029e-09 1.6487141e-07 -2311.0786 0 Loop time of 2.30329 on 1 procs for 1578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.87091448 -2311.07863304 -2311.07863304 Force two-norm initial, final = 29.5933 2.50732e-10 Force max component initial, final = 28.4691 1.78395e-10 Final line search alpha, max atom move = 1 1.78395e-10 Iterations, force evaluations = 1578 3156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7536 | 1.7536 | 1.7536 | 0.0 | 76.14 Neigh | 0.26799 | 0.26799 | 0.26799 | 0.0 | 11.64 Comm | 0.087044 | 0.087044 | 0.087044 | 0.0 | 3.78 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Modify | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 0.06 Other | | 0.193 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 299 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831980 -2309.5529 -2309.5529 7505.267 -730.96115 27.468646 23219.294 -2309.5529 0 1832000 -2309.6958 -2309.6958 -1286.4361 2012.3923 -2622.2541 -3249.4465 -2309.6958 0 1832100 -2309.7145 -2309.7145 89.651913 35.070487 152.8486 81.036654 -2309.7145 0 1832200 -2309.7147 -2309.7147 2.188551 153.82042 -36.954049 -110.30071 -2309.7147 0 1832300 -2309.7147 -2309.7147 -1.2958442 -4.5985651 0.18960257 0.52142978 -2309.7147 0 1832400 -2309.7148 -2309.7148 0.26625236 0.07611258 -4.7565477 5.4791922 -2309.7148 0 1832500 -2309.7148 -2309.7148 0.11502247 0.058226625 0.21327355 0.07356725 -2309.7148 0 1832515 -2309.7148 -2309.7148 -0.035830171 0.10333181 -0.14995922 -0.060863111 -2309.7148 0 Loop time of 0.892855 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.55288535 -2309.71475259 -2309.71475259 Force two-norm initial, final = 26.1103 0.000409897 Force max component initial, final = 25.1392 0.000162435 Final line search alpha, max atom move = 1 0.000162435 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5963 | 0.5963 | 0.5963 | 0.0 | 66.79 Neigh | 0.19303 | 0.19303 | 0.19303 | 0.0 | 21.62 Comm | 0.03681 | 0.03681 | 0.03681 | 0.0 | 4.12 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.05 Other | | 0.06611 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59572 ave 59572 max 59572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59572 Ave neighs/atom = 513.552 Neighbor list builds = 214 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832515 -2308.4396 -2308.4396 6283.0641 -1006.6792 8.7917967 19847.08 -2308.4396 0 1832600 -2308.558 -2308.558 1381.6076 1719.9242 845.25408 1579.6443 -2308.558 0 1832700 -2308.5591 -2308.5591 96.322309 130.43057 164.8297 -6.2933474 -2308.5591 0 1832800 -2308.5592 -2308.5592 -56.802621 -59.350505 -67.346965 -43.710392 -2308.5592 0 1832900 -2308.5592 -2308.5592 5.0331436 6.413133 -17.573543 26.259841 -2308.5592 0 1833000 -2308.5592 -2308.5592 -2.2216272 -4.6121426 -1.874949 -0.17778992 -2308.5592 0 1833100 -2308.5592 -2308.5592 0.33236501 -0.27379515 0.2755809 0.99530928 -2308.5592 0 1833200 -2308.5592 -2308.5592 -0.005895255 0.0072111704 -0.054457678 0.029560743 -2308.5592 0 1833300 -2308.5592 -2308.5592 -1.3278955e-06 -1.2506948e-06 -1.3746146e-06 -1.358377e-06 -2308.5592 0 1833361 -2308.5592 -2308.5592 -1.1774066e-06 -1.4724209e-06 -8.8444912e-07 -1.1753499e-06 -2308.5592 0 Loop time of 1.32322 on 1 procs for 846 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.43959708 -2308.5592351 -2308.5592351 Force two-norm initial, final = 22.3299 2.29498e-09 Force max component initial, final = 21.4996 1.59584e-09 Final line search alpha, max atom move = 1 1.59584e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94258 | 0.94258 | 0.94258 | 0.0 | 71.23 Neigh | 0.2249 | 0.2249 | 0.2249 | 0.0 | 17.00 Comm | 0.052009 | 0.052009 | 0.052009 | 0.0 | 3.93 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.05 Other | | 0.1028 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 250 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833361 -2307.5182 -2307.5182 5189.2956 -1039.9346 45.732023 16562.089 -2307.5182 0 1833400 -2307.5979 -2307.5979 -437.65507 -490.22015 -89.324187 -733.42088 -2307.5979 0 1833500 -2307.6024 -2307.6024 25.733141 89.951717 -33.179303 20.427011 -2307.6024 0 1833600 -2307.6024 -2307.6024 4.1306015 2.1477332 6.3407523 3.9033188 -2307.6024 0 1833700 -2307.6024 -2307.6024 -6.7137887 -3.1668695 -15.606528 -1.3679686 -2307.6024 0 1833800 -2307.6024 -2307.6024 -5.4959648 -1.2786404 -8.8622765 -6.3469773 -2307.6024 0 1833900 -2307.6024 -2307.6024 -0.19036097 -0.72765954 -0.023880622 0.18045725 -2307.6024 0 1834000 -2307.6024 -2307.6024 0.29061529 0.21604056 0.48129694 0.17450837 -2307.6024 0 1834100 -2307.6024 -2307.6024 -0.0626217 -0.07940074 -0.068813964 -0.039650398 -2307.6024 0 1834200 -2307.6024 -2307.6024 -0.0015405849 0.00033286164 -0.00049955124 -0.004455065 -2307.6024 0 1834300 -2307.6024 -2307.6024 -4.9445612e-05 -5.7865482e-05 -9.9408186e-06 -8.0530534e-05 -2307.6024 0 1834400 -2307.6024 -2307.6024 -5.9584402e-07 -3.3391222e-07 -6.1502938e-07 -8.3859047e-07 -2307.6024 0 1834448 -2307.6024 -2307.6024 5.5326642e-09 5.6074008e-08 -8.2836883e-08 4.3360867e-08 -2307.6024 0 Loop time of 1.59635 on 1 procs for 1087 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.51824792 -2307.60240878 -2307.60240878 Force two-norm initial, final = 18.6395 1.77076e-10 Force max component initial, final = 17.9494 8.98075e-11 Final line search alpha, max atom move = 1 8.98075e-11 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2091 | 1.2091 | 1.2091 | 0.0 | 75.74 Neigh | 0.19445 | 0.19445 | 0.19445 | 0.0 | 12.18 Comm | 0.060009 | 0.060009 | 0.060009 | 0.0 | 3.76 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.06 Other | | 0.1317 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 217 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834448 -2306.7789 -2306.7789 4045.3803 -1136.386 -26.973761 13299.501 -2306.7789 0 1834500 -2306.8313 -2306.8313 6.1576665 251.44418 29.018548 -261.98972 -2306.8313 0 1834600 -2306.834 -2306.834 -18.89207 -28.144448 5.4949174 -34.02668 -2306.834 0 1834700 -2306.8341 -2306.8341 0.40064471 9.3475337 -4.0699494 -4.0756501 -2306.8341 0 1834800 -2306.8341 -2306.8341 -0.99003594 0.86932384 0.7911718 -4.6306035 -2306.8341 0 1834900 -2306.8341 -2306.8341 1.1824625 -0.39287304 -4.0263998 7.9666604 -2306.8341 0 1835000 -2306.8341 -2306.8341 -0.0069359103 -0.013133915 0.0037202075 -0.011394024 -2306.8341 0 1835100 -2306.8341 -2306.8341 -0.013791153 -0.019637424 0.0073590049 -0.029095041 -2306.8341 0 1835200 -2306.8341 -2306.8341 -0.016477685 -0.023452183 -0.02283198 -0.0031488898 -2306.8341 0 1835300 -2306.8341 -2306.8341 0.00067776383 -0.00051723661 0.00012799133 0.0024225368 -2306.8341 0 1835400 -2306.8341 -2306.8341 9.0630869e-05 0.00012441392 0.00011951907 2.7959618e-05 -2306.8341 0 1835500 -2306.8341 -2306.8341 -8.3222708e-08 1.6604799e-06 6.6103067e-07 -2.5711787e-06 -2306.8341 0 1835574 -2306.8341 -2306.8341 3.5492312e-08 6.633443e-08 -1.6070469e-07 2.008472e-07 -2306.8341 0 Loop time of 1.6742 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.77894951 -2306.83409005 -2306.83409005 Force two-norm initial, final = 14.9897 2.93437e-10 Force max component initial, final = 14.4193 2.17758e-10 Final line search alpha, max atom move = 1 2.17758e-10 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.254 | 1.254 | 1.254 | 0.0 | 74.90 Neigh | 0.21903 | 0.21903 | 0.21903 | 0.0 | 13.08 Comm | 0.063708 | 0.063708 | 0.063708 | 0.0 | 3.81 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.06 Other | | 0.1363 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 244 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835574 -2306.2111 -2306.2111 3134.0087 -841.65063 -14.935917 10258.613 -2306.2111 0 1835600 -2306.2407 -2306.2407 245.44327 255.17477 509.36501 -28.20995 -2306.2407 0 1835700 -2306.2442 -2306.2442 -16.449129 19.00212 -90.633739 22.284232 -2306.2442 0 1835800 -2306.2443 -2306.2443 -30.053901 -41.514627 -2.0855072 -46.561569 -2306.2443 0 1835900 -2306.2443 -2306.2443 4.2968124 2.7438114 5.3714949 4.775131 -2306.2443 0 1836000 -2306.2443 -2306.2443 -0.036085584 0.62177693 -0.46863612 -0.26139756 -2306.2443 0 1836100 -2306.2443 -2306.2443 -0.075299628 0.0081821135 -0.1834012 -0.050679802 -2306.2443 0 1836200 -2306.2443 -2306.2443 0.038343413 -0.035217596 0.08438458 0.065863255 -2306.2443 0 1836300 -2306.2443 -2306.2443 0.1293591 -0.001622035 0.12599815 0.26370118 -2306.2443 0 1836341 -2306.2443 -2306.2443 -0.0025767608 -0.0023426702 -0.0022951973 -0.003092415 -2306.2443 0 Loop time of 1.19029 on 1 procs for 767 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 = -2306.21112541 -2306.24427447 -2306.24427447 Force two-norm initial, final = 11.5548 8.80295e-06 Force max component initial, final = 11.1259 3.35388e-06 Final line search alpha, max atom move = 1 3.35388e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85445 | 0.85445 | 0.85445 | 0.0 | 71.79 Neigh | 0.19531 | 0.19531 | 0.19531 | 0.0 | 16.41 Comm | 0.046515 | 0.046515 | 0.046515 | 0.0 | 3.91 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.05 Other | | 0.0932 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 513.138 Neighbor list builds = 218 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836341 -2305.8059 -2305.8059 2243.5096 -608.65829 85.574613 7253.6124 -2305.8059 0 1836400 -2305.8225 -2305.8225 279.90848 200.83528 228.31616 410.57401 -2305.8225 0 1836500 -2305.8229 -2305.8229 58.377631 -3.8916023 -109.14464 288.16914 -2305.8229 0 1836600 -2305.823 -2305.823 -5.1393307 -1.7986286 -9.5571158 -4.0622476 -2305.823 0 1836700 -2305.823 -2305.823 -0.42616516 -1.5726409 0.18224814 0.11189729 -2305.823 0 1836800 -2305.823 -2305.823 -0.30818276 1.0796773 -1.3490943 -0.65513123 -2305.823 0 1836900 -2305.823 -2305.823 0.01725757 -0.1175677 0.012978017 0.15636239 -2305.823 0 1836975 -2305.823 -2305.823 -0.019112539 0.84143096 -0.32572439 -0.57304418 -2305.823 0 Loop time of 1.02032 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.80590451 -2305.8229687 -2305.8229687 Force two-norm initial, final = 8.17357 0.00120584 Force max component initial, final = 7.86887 0.000912985 Final line search alpha, max atom move = 1 0.000912985 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70562 | 0.70562 | 0.70562 | 0.0 | 69.16 Neigh | 0.19591 | 0.19591 | 0.19591 | 0.0 | 19.20 Comm | 0.041091 | 0.041091 | 0.041091 | 0.0 | 4.03 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.05 Other | | 0.07705 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 218 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836975 -2305.5599 -2305.5599 1272.5815 -482.29331 14.422609 4285.6152 -2305.5599 0 1837000 -2305.5655 -2305.5655 95.335243 41.064079 156.10533 88.836317 -2305.5655 0 1837100 -2305.566 -2305.566 -62.184824 132.26422 -179.50362 -139.31507 -2305.566 0 1837200 -2305.5661 -2305.5661 0.8647009 1.0688518 -0.21158116 1.736832 -2305.5661 0 1837300 -2305.5661 -2305.5661 -1.6324485 -6.3132155 4.5710074 -3.1551373 -2305.5661 0 1837400 -2305.5661 -2305.5661 -0.020186918 -0.012778732 0.0056708923 -0.053452914 -2305.5661 0 1837500 -2305.5661 -2305.5661 -0.00011582948 -0.00098750666 0.00012922617 0.00051079205 -2305.5661 0 1837600 -2305.5661 -2305.5661 -1.1381046e-05 -3.5272168e-06 -1.2863644e-05 -1.7752278e-05 -2305.5661 0 1837646 -2305.5661 -2305.5661 -1.08013e-06 9.9221226e-06 -8.3552657e-06 -4.8072468e-06 -2305.5661 0 Loop time of 0.995819 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 = -2305.5598543 -2305.56610685 -2305.56610685 Force two-norm initial, final = 4.84954 1.53918e-08 Force max component initial, final = 4.65 1.0767e-08 Final line search alpha, max atom move = 1 1.0767e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74679 | 0.74679 | 0.74679 | 0.0 | 74.99 Neigh | 0.12818 | 0.12818 | 0.12818 | 0.0 | 12.87 Comm | 0.03818 | 0.03818 | 0.03818 | 0.0 | 3.83 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.06 Other | | 0.08197 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59433 ave 59433 max 59433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59433 Ave neighs/atom = 512.353 Neighbor list builds = 142 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 : 1837646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837646 -2305.4661 -2305.4661 586.45102 0.63597735 19.618478 1739.0986 -2305.4661 0 1837700 -2305.4671 -2305.4671 29.264497 142.77903 46.4081 -101.39364 -2305.4671 0 1837800 -2305.4671 -2305.4671 -10.970081 -4.6473711 -21.647968 -6.6149038 -2305.4671 0 1837900 -2305.4671 -2305.4671 -0.39388937 0.96908634 -1.144651 -1.0061034 -2305.4671 0 1838000 -2305.4671 -2305.4671 -0.46634349 -0.44360507 -0.44766951 -0.50775589 -2305.4671 0 1838076 -2305.4671 -2305.4671 -0.10594234 -0.10366968 -0.1511799 -0.06297745 -2305.4671 0 Loop time of 0.655086 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 = -2305.46613431 -2305.46710937 -2305.46710937 Force two-norm initial, final = 1.94959 0.000241122 Force max component initial, final = 1.88717 0.000164059 Final line search alpha, max atom move = 1 0.000164059 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4706 | 0.4706 | 0.4706 | 0.0 | 71.84 Neigh | 0.10475 | 0.10475 | 0.10475 | 0.0 | 15.99 Comm | 0.026368 | 0.026368 | 0.026368 | 0.0 | 4.03 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.05 Other | | 0.05293 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 118 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 : 1838076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838076 -2305.5244 -2305.5244 -368.26316 20.127816 -96.779339 -1028.138 -2305.5244 0 1838100 -2305.5247 -2305.5247 153.01462 123.6519 176.77363 158.61833 -2305.5247 0 1838200 -2305.5247 -2305.5247 3.267447 2.1242601 0.14772232 7.5303586 -2305.5247 0 1838300 -2305.5247 -2305.5247 1.5901635 1.3745137 1.4182914 1.9776854 -2305.5247 0 1838400 -2305.5247 -2305.5247 -0.16792133 -0.79223487 0.99220329 -0.70373241 -2305.5247 0 1838500 -2305.5247 -2305.5247 0.02704434 0.018791673 -0.040829425 0.10317077 -2305.5247 0 1838522 -2305.5247 -2305.5247 0.019063307 0.016789538 0.025861869 0.014538513 -2305.5247 0 Loop time of 0.659983 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2305.52438706 -2305.52472836 -2305.52472836 Force two-norm initial, final = 1.15648 3.70378e-05 Force max component initial, final = 1.11573 2.80645e-05 Final line search alpha, max atom move = 1 2.80645e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48688 | 0.48688 | 0.48688 | 0.0 | 73.77 Neigh | 0.092198 | 0.092198 | 0.092198 | 0.0 | 13.97 Comm | 0.025865 | 0.025865 | 0.025865 | 0.0 | 3.92 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.06 Other | | 0.05455 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59419 ave 59419 max 59419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59419 Ave neighs/atom = 512.233 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838522 -2305.7354 -2305.7354 -1166.1655 290.98466 -159.12634 -3630.3547 -2305.7354 0 1838600 -2305.7398 -2305.7398 -154.02129 -130.66917 -100.59761 -230.79709 -2305.7398 0 1838700 -2305.7399 -2305.7399 0.16807966 -2.8418243 -1.5700144 4.9160777 -2305.7399 0 1838800 -2305.7399 -2305.7399 1.095244 8.7082385 -8.2236257 2.8011194 -2305.7399 0 1838829 -2305.7399 -2305.7399 0.096121167 0.14938905 0.062728941 0.07624551 -2305.7399 0 Loop time of 0.544438 on 1 procs for 307 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 = -2305.7354173 -2305.73988821 -2305.73988821 Force two-norm initial, final = 4.08832 0.000517802 Force max component initial, final = 3.93953 0.000162094 Final line search alpha, max atom move = 1 0.000162094 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33663 | 0.33663 | 0.33663 | 0.0 | 61.83 Neigh | 0.14749 | 0.14749 | 0.14749 | 0.0 | 27.09 Comm | 0.022412 | 0.022412 | 0.022412 | 0.0 | 4.12 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.05 Other | | 0.03758 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59483 ave 59483 max 59483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59483 Ave neighs/atom = 512.784 Neighbor list builds = 166 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838829 -2306.1044 -2306.1044 -1836.7609 521.41214 -39.986799 -5991.7081 -2306.1044 0 1838900 -2306.1169 -2306.1169 -4.1889929 -59.816354 37.660354 9.5890209 -2306.1169 0 1839000 -2306.1174 -2306.1174 -0.93902771 1.5282225 0.74265892 -5.0879646 -2306.1174 0 1839100 -2306.1174 -2306.1174 -0.95356571 -0.41381313 -1.0921436 -1.3547404 -2306.1174 0 1839200 -2306.1174 -2306.1174 1.242378 1.1525794 0.47275543 2.101799 -2306.1174 0 1839300 -2306.1174 -2306.1174 0.16337868 -0.091879406 -0.20667665 0.7886921 -2306.1174 0 1839400 -2306.1174 -2306.1174 0.027629285 0.042235329 0.030962836 0.0096896898 -2306.1174 0 1839500 -2306.1174 -2306.1174 -0.0040432854 -0.030940033 -0.00019846958 0.019008647 -2306.1174 0 1839509 -2306.1174 -2306.1174 0.0045749452 -0.00084776172 -0.0021016835 0.016674281 -2306.1174 0 Loop time of 1.02639 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 = -2306.10440809 -2306.11739042 -2306.11739042 Force two-norm initial, final = 6.75995 1.9156e-05 Force max component initial, final = 6.50133 1.80924e-05 Final line search alpha, max atom move = 1 1.80924e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74225 | 0.74225 | 0.74225 | 0.0 | 72.32 Neigh | 0.16075 | 0.16075 | 0.16075 | 0.0 | 15.66 Comm | 0.040209 | 0.040209 | 0.040209 | 0.0 | 3.92 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.06 Other | | 0.08242 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59499 ave 59499 max 59499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59499 Ave neighs/atom = 512.922 Neighbor list builds = 180 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839509 -2306.6357 -2306.6357 -2675.8498 673.6838 -49.311616 -8651.9217 -2306.6357 0 1839600 -2306.6622 -2306.6622 20.711754 -48.56629 -65.218134 175.91969 -2306.6622 0 1839700 -2306.6624 -2306.6624 -4.5185629 -6.7095324 0.53564639 -7.3818026 -2306.6624 0 1839800 -2306.6624 -2306.6624 3.5088498 5.0438901 2.8860158 2.5966434 -2306.6624 0 1839900 -2306.6624 -2306.6624 -0.13968287 -0.74223597 0.41850627 -0.09531891 -2306.6624 0 1839967 -2306.6624 -2306.6624 0.66951505 0.16897421 0.72681597 1.112755 -2306.6624 0 Loop time of 0.777804 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.63570362 -2306.66243207 -2306.66243207 Force two-norm initial, final = 9.74056 0.00146175 Force max component initial, final = 9.38627 0.00120719 Final line search alpha, max atom move = 1 0.00120719 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50143 | 0.50143 | 0.50143 | 0.0 | 64.47 Neigh | 0.18705 | 0.18705 | 0.18705 | 0.0 | 24.05 Comm | 0.032799 | 0.032799 | 0.032799 | 0.0 | 4.22 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.05 Other | | 0.05602 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59451 ave 59451 max 59451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59451 Ave neighs/atom = 512.509 Neighbor list builds = 210 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839967 -2307.3372 -2307.3372 -3431.4928 821.20272 14.386575 -11130.068 -2307.3372 0 1840000 -2307.379 -2307.379 -1149.6478 -1775.1875 -1086.6972 -587.05864 -2307.379 0 1840100 -2307.3823 -2307.3823 -159.83971 -300.46015 -74.611975 -104.44701 -2307.3823 0 1840200 -2307.3824 -2307.3824 8.0617145 -20.891563 46.905012 -1.8283049 -2307.3824 0 1840300 -2307.3824 -2307.3824 0.57263453 1.237115 0.53723748 -0.056448941 -2307.3824 0 1840400 -2307.3824 -2307.3824 0.97382205 2.8783925 -0.42082644 0.46390012 -2307.3824 0 1840500 -2307.3824 -2307.3824 -0.09488742 -0.1969602 0.016978696 -0.10468076 -2307.3824 0 1840600 -2307.3824 -2307.3824 0.016222074 0.038791795 0.0073919979 0.0024824306 -2307.3824 0 1840700 -2307.3824 -2307.3824 0.00032689967 0.00029353522 0.0003984885 0.00028867531 -2307.3824 0 1840800 -2307.3824 -2307.3824 -5.6030758e-06 9.345654e-06 -1.7221041e-05 -8.93384e-06 -2307.3824 0 1840854 -2307.3824 -2307.3824 -2.4141041e-08 -2.6128254e-08 -3.1533742e-08 -1.4761127e-08 -2307.3824 0 Loop time of 1.30935 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.33721949 -2307.38241098 -2307.38241098 Force two-norm initial, final = 12.5287 8.60945e-11 Force max component initial, final = 12.0719 3.41926e-11 Final line search alpha, max atom move = 1 3.41926e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96811 | 0.96811 | 0.96811 | 0.0 | 73.94 Neigh | 0.18197 | 0.18197 | 0.18197 | 0.0 | 13.90 Comm | 0.050778 | 0.050778 | 0.050778 | 0.0 | 3.88 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.06 Other | | 0.1076 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59451 ave 59451 max 59451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59451 Ave neighs/atom = 512.509 Neighbor list builds = 205 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840854 -2308.2188 -2308.2188 -4196.6471 946.54865 9.9147817 -13546.405 -2308.2188 0 1840900 -2308.2834 -2308.2834 330.8965 56.770751 438.24458 497.67417 -2308.2834 0 1841000 -2308.2874 -2308.2874 6.994459 5.394704 -4.4168324 20.005505 -2308.2874 0 1841100 -2308.2874 -2308.2874 -3.0541588 -3.8677806 -3.7567711 -1.5379247 -2308.2874 0 1841200 -2308.2874 -2308.2874 -1.4700619 -4.8285271 26.287261 -25.86892 -2308.2874 0 1841300 -2308.2874 -2308.2874 1.4999648 0.86046701 1.8903621 1.7490652 -2308.2874 0 1841400 -2308.2874 -2308.2874 -0.8076149 -0.31576055 -1.2442062 -0.86287793 -2308.2874 0 1841500 -2308.2874 -2308.2874 0.20239169 0.30386807 0.21935286 0.083954154 -2308.2874 0 1841600 -2308.2874 -2308.2874 -0.0036345882 -0.0017273243 -0.0032634113 -0.0059130291 -2308.2874 0 1841700 -2308.2874 -2308.2874 -0.0012515192 -0.0038553834 -0.00081174961 0.00091257558 -2308.2874 0 1841800 -2308.2874 -2308.2874 0.00045129437 0.00052025234 0.00091694455 -8.331376e-05 -2308.2874 0 1841900 -2308.2874 -2308.2874 -0.00037341469 -0.00048621335 -5.2406417e-05 -0.00058162431 -2308.2874 0 1841990 -2308.2874 -2308.2874 3.0773032e-07 -6.7820786e-07 2.6144925e-06 -1.0130937e-06 -2308.2874 0 Loop time of 1.63976 on 1 procs for 1136 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2308.21876015 -2308.28742186 -2308.28742186 Force two-norm initial, final = 15.2503 3.13512e-09 Force max component initial, final = 14.6882 2.8339e-09 Final line search alpha, max atom move = 1 2.8339e-09 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2409 | 1.2409 | 1.2409 | 0.0 | 75.67 Neigh | 0.19769 | 0.19769 | 0.19769 | 0.0 | 12.06 Comm | 0.062535 | 0.062535 | 0.062535 | 0.0 | 3.81 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.06 Other | | 0.1375 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59403 ave 59403 max 59403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59403 Ave neighs/atom = 512.095 Neighbor list builds = 222 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841990 -2309.2921 -2309.2921 -5005.0921 916.17284 28.634012 -15960.083 -2309.2921 0 1842000 -2309.365 -2309.365 -5327.7946 -12788.971 -2646.679 -547.7336 -2309.365 0 1842100 -2309.3892 -2309.3892 140.59482 437.00084 -37.128412 21.912021 -2309.3892 0 1842200 -2309.3895 -2309.3895 3.6290161 6.0551941 -11.193159 16.025013 -2309.3895 0 1842300 -2309.3895 -2309.3895 -26.632871 -42.084022 -20.758818 -17.055772 -2309.3895 0 1842400 -2309.3895 -2309.3895 2.1818765 1.1678456 3.369292 2.008492 -2309.3895 0 1842500 -2309.3895 -2309.3895 -0.0038011 0.017211643 0.022929562 -0.051544505 -2309.3895 0 1842600 -2309.3895 -2309.3895 -0.074416006 -0.063456904 -0.10875603 -0.051035083 -2309.3895 0 1842700 -2309.3895 -2309.3895 -0.010014176 -0.0084579392 -0.0099421826 -0.011642406 -2309.3895 0 1842800 -2309.3895 -2309.3895 -1.8165388e-05 0.00030136343 -0.00026062431 -9.5235284e-05 -2309.3895 0 1842886 -2309.3895 -2309.3895 2.6156161e-06 1.0945443e-06 1.547302e-06 5.205002e-06 -2309.3895 0 Loop time of 1.33511 on 1 procs for 896 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2309.2920983 -2309.38953005 -2309.38953005 Force two-norm initial, final = 17.9583 6.0966e-09 Force max component initial, final = 17.2987 5.64159e-09 Final line search alpha, max atom move = 1 5.64159e-09 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97787 | 0.97787 | 0.97787 | 0.0 | 73.24 Neigh | 0.19362 | 0.19362 | 0.19362 | 0.0 | 14.50 Comm | 0.053025 | 0.053025 | 0.053025 | 0.0 | 3.97 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.06 Other | | 0.1096 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59499 ave 59499 max 59499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59499 Ave neighs/atom = 512.922 Neighbor list builds = 218 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842886 -2310.5658 -2310.5658 -5877.592 678.84559 15.177797 -18326.799 -2310.5658 0 1842900 -2310.6703 -2310.6703 -176.46931 2927.3099 -2187.3397 -1269.3782 -2310.6703 0 1843000 -2310.6964 -2310.6964 465.84724 -117.09339 1048.5316 466.1035 -2310.6964 0 1843100 -2310.697 -2310.697 -6.9721623 21.68275 -30.525723 -12.073514 -2310.697 0 1843200 -2310.697 -2310.697 5.0960798 -17.812379 1.9734731 31.127145 -2310.697 0 1843300 -2310.697 -2310.697 -0.34357297 0.12966423 0.16728806 -1.3276712 -2310.697 0 1843400 -2310.697 -2310.697 -0.74612892 0.51541767 -0.87792924 -1.8758752 -2310.697 0 1843500 -2310.697 -2310.697 0.98455663 0.019878173 1.791495 1.1422967 -2310.697 0 1843600 -2310.697 -2310.697 0.22156978 0.44021014 0.076814721 0.14768449 -2310.697 0 1843700 -2310.697 -2310.697 0.10250175 0.038592059 0.1463051 0.12260808 -2310.697 0 Loop time of 1.28906 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2310.56577209 -2310.69699659 -2310.69699659 Force two-norm initial, final = 20.6066 0.000220469 Force max component initial, final = 19.8552 0.000158435 Final line search alpha, max atom move = 1 0.000158435 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89091 | 0.89091 | 0.89091 | 0.0 | 69.11 Neigh | 0.24429 | 0.24429 | 0.24429 | 0.0 | 18.95 Comm | 0.052684 | 0.052684 | 0.052684 | 0.0 | 4.09 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.06 Other | | 0.1003 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59499 ave 59499 max 59499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59499 Ave neighs/atom = 512.922 Neighbor list builds = 272 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843700 -2312.0463 -2312.0463 -6728.1076 366.82451 107.14813 -20658.296 -2312.0463 0 1843800 -2312.2142 -2312.2142 -74.611014 -213.66898 37.904767 -48.068824 -2312.2142 0 1843900 -2312.215 -2312.215 0.061121778 -23.243461 3.3052138 20.121613 -2312.215 0 1844000 -2312.2151 -2312.2151 9.7477434 18.145417 11.031172 0.066640648 -2312.2151 0 1844100 -2312.2151 -2312.2151 3.810488 4.7424596 -1.8397356 8.52874 -2312.2151 0 1844200 -2312.2151 -2312.2151 1.6940872 1.8414264 0.22509281 3.0157426 -2312.2151 0 1844300 -2312.2151 -2312.2151 -0.37073362 1.1248959 -0.91507834 -1.3220184 -2312.2151 0 1844400 -2312.2151 -2312.2151 -0.17581928 0.0052897095 0.071622897 -0.60437046 -2312.2151 0 1844488 -2312.2151 -2312.2151 -0.00089806206 0.0066889889 -0.0028056326 -0.0065775425 -2312.2151 0 Loop time of 1.2308 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 = -2312.04634012 -2312.21506569 -2312.21506569 Force two-norm initial, final = 23.2131 1.21063e-05 Force max component initial, final = 22.3696 7.23836e-06 Final line search alpha, max atom move = 1 7.23836e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85555 | 0.85555 | 0.85555 | 0.0 | 69.51 Neigh | 0.22761 | 0.22761 | 0.22761 | 0.0 | 18.49 Comm | 0.049984 | 0.049984 | 0.049984 | 0.0 | 4.06 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.06 Other | | 0.09682 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 258 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844488 -2313.7294 -2313.7294 -7441.6965 -161.64245 209.70913 -22373.156 -2313.7294 0 1844500 -2313.8919 -2313.8919 794.36604 -246.04275 1242.57 1386.5708 -2313.8919 0 1844600 -2313.9334 -2313.9334 398.17441 509.49052 299.49855 385.53417 -2313.9334 0 1844700 -2313.9344 -2313.9344 34.46244 168.98688 -11.170453 -54.429106 -2313.9344 0 1844800 -2313.9344 -2313.9344 -7.2230237 -14.783864 -1.106525 -5.7786825 -2313.9344 0 1844900 -2313.9344 -2313.9344 -0.24629626 1.5227949 -0.53598073 -1.725703 -2313.9344 0 1845000 -2313.9344 -2313.9344 -0.36245317 -0.31930367 -0.8706218 0.10256595 -2313.9344 0 1845100 -2313.9344 -2313.9344 -0.10531169 -0.20662203 -0.0078734448 -0.1014396 -2313.9344 0 1845200 -2313.9344 -2313.9344 0.0073442759 0.0054220215 0.012579935 0.0040308711 -2313.9344 0 1845253 -2313.9344 -2313.9344 0.062789497 0.052594344 0.06382667 0.071947478 -2313.9344 0 Loop time of 1.18897 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2313.72943506 -2313.93438345 -2313.93438345 Force two-norm initial, final = 25.1617 0.000119171 Force max component initial, final = 24.2127 7.78658e-05 Final line search alpha, max atom move = 1 7.78658e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83127 | 0.83127 | 0.83127 | 0.0 | 69.91 Neigh | 0.21579 | 0.21579 | 0.21579 | 0.0 | 18.15 Comm | 0.048053 | 0.048053 | 0.048053 | 0.0 | 4.04 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.05 Other | | 0.09307 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 244 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845253 -2315.587 -2315.587 -7930.7309 -741.92853 547.21544 -23597.48 -2315.587 0 1845300 -2315.8044 -2315.8044 -628.75295 1375.2636 -2748.1389 -513.38355 -2315.8044 0 1845400 -2315.8207 -2315.8207 -52.77557 7.1985107 -40.676496 -124.84872 -2315.8207 0 1845500 -2315.8212 -2315.8212 21.712725 31.399529 18.873146 14.865499 -2315.8212 0 1845600 -2315.8212 -2315.8212 14.613466 3.9803342 25.197821 14.662244 -2315.8212 0 1845700 -2315.8212 -2315.8212 -8.1325292 -18.660175 1.7993219 -7.5367341 -2315.8212 0 1845800 -2315.8212 -2315.8212 0.12740734 0.091447199 0.16832934 0.12244548 -2315.8212 0 1845852 -2315.8212 -2315.8212 0.15046633 -0.015760053 -0.0074209803 0.47458003 -2315.8212 0 Loop time of 1.03092 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 = -2315.58703831 -2315.82119316 -2315.82119316 Force two-norm initial, final = 26.575 0.000532289 Force max component initial, final = 25.522 0.000513316 Final line search alpha, max atom move = 1 0.000513316 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65425 | 0.65425 | 0.65425 | 0.0 | 63.46 Neigh | 0.25841 | 0.25841 | 0.25841 | 0.0 | 25.07 Comm | 0.04404 | 0.04404 | 0.04404 | 0.0 | 4.27 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.05 Other | | 0.0736 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 292 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845852 -2317.5518 -2317.5518 -8191.4952 -1662.7768 997.16651 -23908.875 -2317.5518 0 1845900 -2317.7858 -2317.7858 419.6468 1029.3588 1276.2195 -1046.6379 -2317.7858 0 1846000 -2317.7979 -2317.7979 -371.21725 -112.86777 -372.67907 -628.1049 -2317.7979 0 1846100 -2317.7981 -2317.7981 -91.132164 -93.585903 -144.85447 -34.956119 -2317.7981 0 1846200 -2317.7981 -2317.7981 -8.4793244 -17.336994 0.082541743 -8.1835213 -2317.7981 0 1846300 -2317.7981 -2317.7981 4.0722455 5.921337 4.3364645 1.9589349 -2317.7981 0 1846400 -2317.7981 -2317.7981 -0.76500445 -1.5032697 -0.69312143 -0.098622193 -2317.7981 0 1846500 -2317.7981 -2317.7981 -0.071733213 0.013275732 -0.039173646 -0.18930173 -2317.7981 0 1846522 -2317.7981 -2317.7981 -0.27636626 -0.15311572 -0.21083331 -0.46514974 -2317.7981 0 Loop time of 1.10917 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 = -2317.55181017 -2317.79810631 -2317.79810631 Force two-norm initial, final = 27.0083 0.000712829 Force max component initial, final = 25.8423 0.000502811 Final line search alpha, max atom move = 1 0.000502811 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73176 | 0.73176 | 0.73176 | 0.0 | 65.97 Neigh | 0.24858 | 0.24858 | 0.24858 | 0.0 | 22.41 Comm | 0.046303 | 0.046303 | 0.046303 | 0.0 | 4.17 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.05 Other | | 0.08179 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 280 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846522 -2319.5028 -2319.5028 -7964.1791 -2809.3089 1688.9479 -22772.176 -2319.5028 0 1846600 -2319.726 -2319.726 382.42685 832.15726 580.01536 -264.89206 -2319.726 0 1846700 -2319.7303 -2319.7303 59.962893 6.1750308 13.298492 160.41516 -2319.7303 0 1846800 -2319.7304 -2319.7304 -57.103671 -31.510018 -41.123412 -98.677582 -2319.7304 0 1846900 -2319.7304 -2319.7304 -9.4202238 -7.2580964 -12.708821 -8.2937537 -2319.7304 0 1847000 -2319.7305 -2319.7305 5.3064577 0.92270972 5.4527971 9.5438663 -2319.7305 0 1847100 -2319.7305 -2319.7305 -0.35852041 -0.41029101 -0.11462581 -0.5506444 -2319.7305 0 1847161 -2319.7305 -2319.7305 -0.13688838 -0.14250298 -0.06162275 -0.20653941 -2319.7305 0 Loop time of 1.10973 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.5027501 -2319.73045156 -2319.73045156 Force two-norm initial, final = 25.9114 0.00032186 Force max component initial, final = 24.598 0.000223125 Final line search alpha, max atom move = 1 0.000223125 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69932 | 0.69932 | 0.69932 | 0.0 | 63.02 Neigh | 0.28381 | 0.28381 | 0.28381 | 0.0 | 25.57 Comm | 0.047402 | 0.047402 | 0.047402 | 0.0 | 4.27 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.05 Other | | 0.07852 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 321 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847161 -2321.2465 -2321.2465 -7141.8046 -4119.8177 2638.8346 -19944.431 -2321.2465 0 1847200 -2321.4066 -2321.4066 96.620552 -4003.2709 191.12978 4102.0028 -2321.4066 0 1847300 -2321.4174 -2321.4174 223.85236 461.16083 130.86748 79.52877 -2321.4174 0 1847400 -2321.4179 -2321.4179 1.4458575 -3.9841145 3.9741142 4.3475728 -2321.4179 0 1847500 -2321.4179 -2321.4179 -5.3596842 -19.230695 8.2336994 -5.0820571 -2321.4179 0 1847600 -2321.4179 -2321.4179 7.8720158 25.972998 -8.3193638 5.9624131 -2321.4179 0 1847700 -2321.4179 -2321.4179 0.14167592 -1.964736 2.4477685 -0.058004772 -2321.4179 0 1847800 -2321.4179 -2321.4179 0.68720592 0.042326578 1.2419783 0.77731283 -2321.4179 0 1847849 -2321.4179 -2321.4179 -0.14892686 -0.062468027 0.077816602 -0.46212915 -2321.4179 0 Loop time of 1.08635 on 1 procs for 688 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.24647794 -2321.41792452 -2321.41792452 Force two-norm initial, final = 23.0838 0.000555899 Force max component initial, final = 21.5309 0.000498952 Final line search alpha, max atom move = 1 0.000498952 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75339 | 0.75339 | 0.75339 | 0.0 | 69.35 Neigh | 0.2046 | 0.2046 | 0.2046 | 0.0 | 18.83 Comm | 0.043877 | 0.043877 | 0.043877 | 0.0 | 4.04 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.06 Other | | 0.08373 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 Neighbor list builds = 230 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847849 -2322.5492 -2322.5492 -5383.3773 -5623.6696 3862.6802 -14389.143 -2322.5492 0 1847900 -2322.6332 -2322.6332 -75.286425 -285.55758 -482.08026 541.77857 -2322.6332 0 1848000 -2322.6385 -2322.6385 -133.06947 22.895594 -101.80971 -320.29429 -2322.6385 0 1848100 -2322.6385 -2322.6385 0.25372044 -2.1918104 -10.07457 13.027541 -2322.6385 0 1848200 -2322.6386 -2322.6386 1.0655867 1.6320278 -0.22243684 1.7871693 -2322.6386 0 1848300 -2322.6386 -2322.6386 -1.5943753 -3.7649269 0.060898396 -1.0790973 -2322.6386 0 1848400 -2322.6386 -2322.6386 0.71434618 2.5505109 0.39745125 -0.80492362 -2322.6386 0 1848500 -2322.6386 -2322.6386 -0.010931428 -0.21591425 -0.11524086 0.29836083 -2322.6386 0 1848525 -2322.6386 -2322.6386 0.039164904 -0.12847317 -0.1149587 0.36092658 -2322.6386 0 Loop time of 1.10173 on 1 procs for 676 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.54917726 -2322.63855951 -2322.63855951 Force two-norm initial, final = 17.8229 0.000518185 Force max component initial, final = 15.5261 0.000389483 Final line search alpha, max atom move = 1 0.000389483 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7404 | 0.7404 | 0.7404 | 0.0 | 67.20 Neigh | 0.23117 | 0.23117 | 0.23117 | 0.0 | 20.98 Comm | 0.045954 | 0.045954 | 0.045954 | 0.0 | 4.17 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.05 Other | | 0.08348 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 259 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848525 -2323.2169 -2323.2169 -2627.4409 -5971.9116 5175.6622 -7086.0733 -2323.2169 0 1848600 -2323.2393 -2323.2393 -186.06171 488.26069 -748.65106 -297.79477 -2323.2393 0 1848700 -2323.2396 -2323.2396 16.008708 110.41058 -59.55094 -2.8335176 -2323.2396 0 1848800 -2323.2396 -2323.2396 1.2967121 4.3725581 -0.18650984 -0.29591206 -2323.2396 0 1848900 -2323.2396 -2323.2396 1.5995054 -0.2303464 3.7609533 1.2679094 -2323.2396 0 1849000 -2323.2396 -2323.2396 -0.094325321 -0.34863481 0.20066478 -0.13500593 -2323.2396 0 1849100 -2323.2396 -2323.2396 -0.0076236676 -0.033655227 0.013194969 -0.002410745 -2323.2396 0 1849200 -2323.2396 -2323.2396 -0.0020743602 -0.006666859 -0.0015189122 0.0019626906 -2323.2396 0 1849300 -2323.2396 -2323.2396 -0.00016777423 -0.00023761545 -0.00013444997 -0.00013125727 -2323.2396 0 1849304 -2323.2396 -2323.2396 -4.7611246e-05 -0.00011805247 2.3543144e-05 -4.8324414e-05 -2323.2396 0 Loop time of 1.17656 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 = -2323.21691505 -2323.23961229 -2323.23961229 Force two-norm initial, final = 11.6943 1.61776e-07 Force max component initial, final = 7.64337 1.27344e-07 Final line search alpha, max atom move = 1 1.27344e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84993 | 0.84993 | 0.84993 | 0.0 | 72.24 Neigh | 0.18339 | 0.18339 | 0.18339 | 0.0 | 15.59 Comm | 0.046936 | 0.046936 | 0.046936 | 0.0 | 3.99 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.05 Other | | 0.0955 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 206 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849304 -2323.2239 -2323.2239 72.864721 -6092.5208 6124.178 186.93693 -2323.2239 0 1849400 -2323.2258 -2323.2258 3.4171133 7.8168148 3.4545149 -1.01999 -2323.2258 0 1849500 -2323.2258 -2323.2258 -0.067356318 0.23365882 -0.21580316 -0.21992462 -2323.2258 0 1849600 -2323.2258 -2323.2258 -0.010033798 -0.013351827 -0.0074215739 -0.0093279928 -2323.2258 0 1849692 -2323.2258 -2323.2258 7.7948202e-07 5.4106962e-05 7.7216655e-06 -5.9490181e-05 -2323.2258 0 Loop time of 0.527331 on 1 procs for 388 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.22394295 -2323.22576274 -2323.22576274 Force two-norm initial, final = 9.31887 1.6121e-07 Force max component initial, final = 6.60479 6.41588e-08 Final line search alpha, max atom move = 1 6.41588e-08 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4283 | 0.4283 | 0.4283 | 0.0 | 81.22 Neigh | 0.032017 | 0.032017 | 0.032017 | 0.0 | 6.07 Comm | 0.019157 | 0.019157 | 0.019157 | 0.0 | 3.63 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.06 Other | | 0.04748 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 36 Dangerous builds = 20 All done Total wall time: 0:50:24 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.90574 3.90574 3.90574 Created orthogonal box = (0 0 0) to (4.78353 2.76178 130.789) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.37805 5.52355 6.76494 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 = 12.1206 ghost atom cutoff = 12.1206 binsize = 6.0603, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2278.9159 -2278.9159 190106.97 -15004.282 -15004.282 600329.47 -2278.9159 0 100 -2314.0589 -2314.0589 304.68649 536.23297 2.4191611 375.40734 -2314.0589 0 200 -2314.2885 -2314.2885 564.42125 1598.8966 -2576.7226 2671.0898 -2314.2885 0 300 -2314.3161 -2314.3161 998.19385 1003.0741 403.84421 1587.6632 -2314.3161 0 400 -2314.3508 -2314.3508 39.585476 7.0412442 95.399939 16.315244 -2314.3508 0 500 -2314.3553 -2314.3553 25.260377 14.171309 51.551424 10.058397 -2314.3553 0 600 -2314.3553 -2314.3553 6.5044123 13.82967 -10.271936 15.955503 -2314.3553 0 700 -2314.7075 -2314.7075 1328.9755 1060.7457 4038.0938 -1111.9128 -2314.7075 0 800 -2320.5781 -2320.5781 4843.4143 8054.1469 12998.421 -6522.3248 -2320.5781 0 900 -2321.6992 -2321.6992 7661.6657 15303.426 -5234.4017 12915.973 -2321.6992 0 1000 -2322.1063 -2322.1063 -1289.624 -3674.9529 -2761.7656 2567.8466 -2322.1063 0 1100 -2322.3794 -2322.3794 -3343.2572 -963.02301 -6455.3635 -2611.3852 -2322.3794 0 1200 -2322.5963 -2322.5963 -2866.4686 -8850.218 2372.0662 -2121.254 -2322.5963 0 1300 -2322.7426 -2322.7426 681.99661 -1528.8499 1894.6741 1680.1656 -2322.7426 0 1400 -2322.7567 -2322.7567 -169.22897 248.50084 -547.47706 -208.71069 -2322.7567 0 1500 -2322.7656 -2322.7656 85.35202 174.67677 -1053.2537 1134.6329 -2322.7656 0 1600 -2322.7703 -2322.7703 -43.723614 -40.467565 20.798104 -111.50138 -2322.7703 0 1700 -2322.7775 -2322.7775 -119.1209 247.72491 -696.4753 91.387686 -2322.7775 0 1800 -2322.7781 -2322.7781 9.1465588 11.4552 -1.0326391 17.017116 -2322.7781 0 1900 -2322.7781 -2322.7781 -6.5474241 -3.6585695 -11.452603 -4.5311001 -2322.7781 0 2000 -2322.7781 -2322.7781 -8.0567078 -23.402133 1.2919942 -2.0599842 -2322.7781 0 2100 -2322.7781 -2322.7781 3.9986207 5.1367421 2.2577249 4.6013951 -2322.7781 0 2200 -2322.7781 -2322.7781 18.163758 34.811402 -7.9744678 27.65434 -2322.7781 0 2300 -2322.7781 -2322.7781 -4.8241576 -2.5699659 -2.547163 -9.3553438 -2322.7781 0 2400 -2322.7781 -2322.7781 2.1633037 0.51602785 -0.29162463 6.265508 -2322.7781 0 2500 -2322.7781 -2322.7781 -0.3168698 -0.53170507 -0.20353394 -0.2153704 -2322.7781 0 2600 -2322.7781 -2322.7781 -0.38549902 -0.42924593 -0.64233589 -0.084915245 -2322.7781 0 2700 -2322.7781 -2322.7781 -0.12585246 -0.090767772 -0.1242507 -0.16253892 -2322.7781 0 2800 -2322.7781 -2322.7781 -0.32771346 -0.27738953 -0.37470541 -0.33104545 -2322.7781 0 2846 -2322.7781 -2322.7781 0.25974455 0.24315051 0.13567019 0.40041295 -2322.7781 0 Loop time of 5.09273 on 1 procs for 2846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2278.91594814 -2322.77813379 -2322.77813379 Force two-norm initial, final = 708.501 0.0005447 Force max component initial, final = 647.422 0.000431824 Final line search alpha, max atom move = 1 0.000431824 Iterations, force evaluations = 2846 5687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1773 | 3.1773 | 3.1773 | 0.0 | 62.39 Neigh | 1.3468 | 1.3468 | 1.3468 | 0.0 | 26.45 Comm | 0.21491 | 0.21491 | 0.21491 | 0.0 | 4.22 Output | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3531 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1436 Dangerous builds = 894 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2846 -2278.6574 -2278.6574 189138.62 39450.291 -67872.312 595837.88 -2278.6574 0 2900 -2312.7102 -2312.7102 2155.4232 2491.0452 791.26277 3183.9616 -2312.7102 0 3000 -2313.4928 -2313.4928 -8472.3286 -6813.0632 -17975.215 -628.70779 -2313.4928 0 3100 -2314.2034 -2314.2034 2686.7435 -7261.1734 15421.908 -100.50396 -2314.2034 0 3200 -2320.6628 -2320.6628 511.68873 1432.8076 1317.3838 -1215.1252 -2320.6628 0 3300 -2322.2236 -2322.2236 783.1328 102.35377 3120.3342 -873.28959 -2322.2236 0 3400 -2322.6111 -2322.6111 -201.65886 1325.1292 -1092.5665 -837.53929 -2322.6111 0 3500 -2322.878 -2322.878 2612.6416 4537.1653 -2041.124 5341.8834 -2322.878 0 3600 -2323.0894 -2323.0894 508.46799 237.84652 189.18154 1098.3759 -2323.0894 0 3700 -2323.1588 -2323.1588 -522.17695 -495.203 -614.34645 -456.98141 -2323.1588 0 3800 -2323.1979 -2323.1979 1024.9861 654.68074 2056.05 364.22772 -2323.1979 0 3900 -2323.2987 -2323.2987 -11.786121 -133.66238 -92.869996 191.17401 -2323.2987 0 4000 -2323.301 -2323.301 -50.307721 38.065587 12.455693 -201.44444 -2323.301 0 4100 -2323.3018 -2323.3018 63.845267 -132.89761 -164.95355 489.38696 -2323.3018 0 4200 -2323.3028 -2323.3028 -62.687952 -60.086144 -11.904533 -116.07318 -2323.3028 0 4300 -2323.3028 -2323.3028 -11.494588 -6.8192192 -1.1190287 -26.545515 -2323.3028 0 4400 -2323.3028 -2323.3028 -7.9948573 -21.870594 -13.635966 11.521988 -2323.3028 0 4500 -2323.3028 -2323.3028 -4.4315681 -8.5492619 -0.53469064 -4.2107518 -2323.3028 0 4600 -2323.3028 -2323.3028 15.266384 18.881754 24.381562 2.5358367 -2323.3028 0 4700 -2323.3028 -2323.3028 -4.2707161 0.16003812 -4.1274851 -8.8447014 -2323.3028 0 4800 -2323.3028 -2323.3028 0.17331376 0.62776029 -0.28135727 0.17353825 -2323.3028 0 4900 -2323.3028 -2323.3028 -1.0132375 -0.58366107 -1.0004125 -1.4556388 -2323.3028 0 5000 -2323.3028 -2323.3028 0.024864817 0.051366885 -0.13621057 0.15943813 -2323.3028 0 5100 -2323.3028 -2323.3028 0.018187864 0.023956771 0.01956124 0.011045581 -2323.3028 0 5200 -2323.3028 -2323.3028 0.00012478278 0.00048424906 -0.00041067992 0.0003007792 -2323.3028 0 5300 -2323.3028 -2323.3028 0.0010899168 0.0015932627 0.0010282528 0.00064823484 -2323.3028 0 5400 -2323.3028 -2323.3028 -1.6793906e-07 -7.7851174e-06 6.6499422e-06 6.3135802e-07 -2323.3028 0 5434 -2323.3028 -2323.3028 -8.1960485e-06 -3.3753881e-05 1.0094793e-05 -9.2905774e-07 -2323.3028 0 Loop time of 4.37805 on 1 procs for 2588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2278.65743188 -2323.30281456 -2323.30281456 Force two-norm initial, final = 707.224 4.02487e-08 Force max component initial, final = 642.667 3.63207e-08 Final line search alpha, max atom move = 1 3.63207e-08 Iterations, force evaluations = 2588 5172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8744 | 2.8744 | 2.8744 | 0.0 | 65.66 Neigh | 1.0011 | 1.0011 | 1.0011 | 0.0 | 22.87 Comm | 0.18096 | 0.18096 | 0.18096 | 0.0 | 4.13 Output | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3209 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1079 Dangerous builds = 688 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5434 -2323.2953 -2323.2953 34.028149 -1000.7374 1012.4493 90.372577 -2323.2953 0 5500 -2323.2954 -2323.2954 -0.46508918 -0.14955049 1.3363146 -2.5820316 -2323.2954 0 5600 -2323.2954 -2323.2954 -0.71005968 -0.82048333 -0.11270553 -1.1969902 -2323.2954 0 5700 -2323.2954 -2323.2954 0.076620908 0.25077076 -0.17735431 0.15644628 -2323.2954 0 5800 -2323.2954 -2323.2954 -0.005214988 -0.0030731988 -0.0021576961 -0.010414069 -2323.2954 0 5892 -2323.2954 -2323.2954 -0.0053061654 -0.010691181 -0.0040760069 -0.0011513084 -2323.2954 0 Loop time of 0.623367 on 1 procs for 458 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.2953305 -2323.29538292 -2323.29538292 Force two-norm initial, final = 1.53865 3.41841e-05 Force max component initial, final = 1.09189 1.15306e-05 Final line search alpha, max atom move = 1 1.15306e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51837 | 0.51837 | 0.51837 | 0.0 | 83.16 Neigh | 0.026276 | 0.026276 | 0.026276 | 0.0 | 4.22 Comm | 0.022012 | 0.022012 | 0.022012 | 0.0 | 3.53 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.07 Other | | 0.0562 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 5892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5892 -2323.2735 -2323.2735 99.395747 -989.0391 1023.4622 263.76412 -2323.2735 0 5900 -2323.2736 -2323.2736 -12.598616 -23.883568 -26.506774 12.594495 -2323.2736 0 6000 -2323.2736 -2323.2736 1.562429 1.6282265 -1.9577407 5.0168011 -2323.2736 0 6100 -2323.2736 -2323.2736 -0.067271014 -0.16541369 0.0028670677 -0.039266421 -2323.2736 0 6200 -2323.2736 -2323.2736 -0.0035190333 0.011233248 -0.01105862 -0.010731728 -2323.2736 0 6300 -2323.2736 -2323.2736 -0.00010393093 -0.00023284749 -0.0010729367 0.00099399136 -2323.2736 0 6321 -2323.2736 -2323.2736 2.1773987e-08 -9.0561595e-07 -2.5319346e-07 1.2241314e-06 -2323.2736 0 Loop time of 0.613055 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.27352507 -2323.27360217 -2323.27360217 Force two-norm initial, final = 1.56361 1.20225e-08 Force max component initial, final = 1.10377 2.68417e-09 Final line search alpha, max atom move = 1 2.68417e-09 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48489 | 0.48489 | 0.48489 | 0.0 | 79.09 Neigh | 0.052303 | 0.052303 | 0.052303 | 0.0 | 8.53 Comm | 0.022516 | 0.022516 | 0.022516 | 0.0 | 3.67 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.06 Other | | 0.05285 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 6321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6321 -2323.2382 -2323.2382 161.24271 -975.3664 1031.7181 427.37643 -2323.2382 0 6400 -2323.2383 -2323.2383 -4.2416893 -0.33561542 -6.8001114 -5.5893412 -2323.2383 0 6500 -2323.2383 -2323.2383 -0.66190832 -0.70971422 -1.596665 0.3206543 -2323.2383 0 6600 -2323.2383 -2323.2383 -0.14177963 -0.59325843 -0.34795478 0.51587432 -2323.2383 0 6700 -2323.2383 -2323.2383 -0.068024286 0.040372752 -0.22273696 -0.021708647 -2323.2383 0 6800 -2323.2383 -2323.2383 -0.075808221 -0.020654104 -0.075446085 -0.13132447 -2323.2383 0 6900 -2323.2383 -2323.2383 -0.052052464 -0.060110251 -0.057172962 -0.038874179 -2323.2383 0 7000 -2323.2383 -2323.2383 -0.0022849321 -0.0025135254 -0.0047338759 0.00039260488 -2323.2383 0 7100 -2323.2383 -2323.2383 -6.1686188e-06 -6.4010369e-06 -5.3451769e-06 -6.7596427e-06 -2323.2383 0 7200 -2323.2383 -2323.2383 6.8530674e-08 5.5677761e-08 -6.8295434e-07 8.328686e-07 -2323.2383 0 7201 -2323.2383 -2323.2383 -5.8404865e-07 -3.3026387e-07 -7.4251625e-07 -6.7936583e-07 -2323.2383 0 Loop time of 1.18332 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.23816939 -2323.23829172 -2323.23829172 Force two-norm initial, final = 1.60557 1.15015e-09 Force max component initial, final = 1.11268 8.00753e-10 Final line search alpha, max atom move = 1 8.00753e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99233 | 0.99233 | 0.99233 | 0.0 | 83.86 Neigh | 0.040964 | 0.040964 | 0.040964 | 0.0 | 3.46 Comm | 0.041703 | 0.041703 | 0.041703 | 0.0 | 3.52 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.07 Other | | 0.1073 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 7201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7201 -2323.1901 -2323.1901 219.29985 -959.94751 1037.216 580.63108 -2323.1901 0 7300 -2323.1903 -2323.1903 17.935352 25.747668 -0.44947846 28.507868 -2323.1903 0 7400 -2323.1903 -2323.1903 -0.32685594 -1.1412089 -0.15249704 0.31313813 -2323.1903 0 7500 -2323.1903 -2323.1903 0.52236882 0.33613305 0.92406051 0.3069129 -2323.1903 0 7600 -2323.1903 -2323.1903 0.026956609 -0.066446091 0.17743287 -0.030116957 -2323.1903 0 7607 -2323.1903 -2323.1903 -0.025840625 -0.055466206 -0.014001487 -0.0080541831 -2323.1903 0 Loop time of 0.622118 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 = -2323.19013994 -2323.19032374 -2323.19032374 Force two-norm initial, final = 1.65944 7.18127e-05 Force max component initial, final = 1.11861 5.98226e-05 Final line search alpha, max atom move = 1 5.98226e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45843 | 0.45843 | 0.45843 | 0.0 | 73.69 Neigh | 0.08909 | 0.08909 | 0.08909 | 0.0 | 14.32 Comm | 0.024031 | 0.024031 | 0.024031 | 0.0 | 3.86 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.06 Other | | 0.05008 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7607 -2323.1304 -2323.1304 273.35276 -943.02414 1039.9871 723.09532 -2323.1304 0 7700 -2323.1306 -2323.1306 5.2810934 -11.216913 19.514975 7.5452181 -2323.1306 0 7800 -2323.1306 -2323.1306 1.6966761 3.8653118 1.0956054 0.12911092 -2323.1306 0 7900 -2323.1306 -2323.1306 -0.068098122 0.56143828 -0.40429667 -0.36143598 -2323.1306 0 8000 -2323.1306 -2323.1306 -0.010910127 -0.016225864 -0.022888116 0.0063835993 -2323.1306 0 8100 -2323.1306 -2323.1306 -0.0049654169 -0.0070619269 -0.0086728174 0.00083849373 -2323.1306 0 8200 -2323.1306 -2323.1306 -3.4455611e-05 -4.3086158e-05 -4.0591061e-05 -1.9689614e-05 -2323.1306 0 8300 -2323.1306 -2323.1306 -4.9638776e-07 -1.8679281e-07 -6.7866796e-07 -6.2370252e-07 -2323.1306 0 8363 -2323.1306 -2323.1306 -1.7282841e-07 -2.0036388e-07 -1.0761647e-07 -2.1050487e-07 -2323.1306 0 Loop time of 1.05246 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 = -2323.13035205 -2323.13060938 -2323.13060938 Force two-norm initial, final = 1.72053 3.86369e-10 Force max component initial, final = 1.12162 2.27027e-10 Final line search alpha, max atom move = 1 2.27027e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85158 | 0.85158 | 0.85158 | 0.0 | 80.91 Neigh | 0.069414 | 0.069414 | 0.069414 | 0.0 | 6.60 Comm | 0.038168 | 0.038168 | 0.038168 | 0.0 | 3.63 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.07 Other | | 0.09244 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 8363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8363 -2323.0597 -2323.0597 323.3433 -924.62554 1040.1431 854.51232 -2323.0597 0 8400 -2323.0601 -2323.0601 -35.125654 -83.142313 -23.681357 1.4467074 -2323.0601 0 8500 -2323.0601 -2323.0601 1.7991669 5.4075457 4.7114541 -4.721499 -2323.0601 0 8600 -2323.0601 -2323.0601 0.89627606 3.1632971 1.1588844 -1.6333533 -2323.0601 0 8700 -2323.0601 -2323.0601 -0.061505259 -1.0790346 0.82285779 0.071660987 -2323.0601 0 8800 -2323.0601 -2323.0601 -0.024937252 -0.098718512 0.025969871 -0.002063114 -2323.0601 0 8900 -2323.0601 -2323.0601 4.7975435e-06 0.00014187126 -5.6976838e-05 -7.0501793e-05 -2323.0601 0 9000 -2323.0601 -2323.0601 3.4773277e-06 4.3245755e-05 -3.8437765e-05 5.6239929e-06 -2323.0601 0 9064 -2323.0601 -2323.0601 7.2485011e-07 -1.2045317e-06 2.3515305e-06 1.0275516e-06 -2323.0601 0 Loop time of 0.997718 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 = -2323.05974639 -2323.06008545 -2323.06008545 Force two-norm initial, final = 1.78479 3.06993e-09 Force max component initial, final = 1.1218 2.53609e-09 Final line search alpha, max atom move = 1 2.53609e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79184 | 0.79184 | 0.79184 | 0.0 | 79.37 Neigh | 0.082513 | 0.082513 | 0.082513 | 0.0 | 8.27 Comm | 0.036762 | 0.036762 | 0.036762 | 0.0 | 3.68 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.07 Other | | 0.08577 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 9064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9064 -2322.9793 -2322.9793 369.11134 -905.10188 1037.7286 974.70732 -2322.9793 0 9100 -2322.9797 -2322.9797 -10.450299 3.0933246 -27.185735 -7.2584866 -2322.9797 0 9200 -2322.9797 -2322.9797 2.1873595 -13.083086 0.097233978 19.54793 -2322.9797 0 9300 -2322.9797 -2322.9797 -0.35815346 1.2467058 -1.6292451 -0.69192109 -2322.9797 0 9400 -2322.9797 -2322.9797 0.46841665 3.1281287 0.35889873 -2.0817775 -2322.9797 0 9500 -2322.9797 -2322.9797 -0.059813554 -0.10737811 0.11016561 -0.18222816 -2322.9797 0 9600 -2322.9797 -2322.9797 -0.052419967 -0.072963019 -0.058969872 -0.02532701 -2322.9797 0 9700 -2322.9797 -2322.9797 -0.045470122 -0.052122679 -0.045407546 -0.038880141 -2322.9797 0 9701 -2322.9797 -2322.9797 0.038327117 0.04539606 0.076079989 -0.0064946975 -2322.9797 0 Loop time of 0.948181 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.97927692 -2322.97970212 -2322.97970212 Force two-norm initial, final = 1.84902 0.000125028 Force max component initial, final = 1.11922 8.20531e-05 Final line search alpha, max atom move = 1 8.20531e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72051 | 0.72051 | 0.72051 | 0.0 | 75.99 Neigh | 0.11261 | 0.11261 | 0.11261 | 0.0 | 11.88 Comm | 0.035741 | 0.035741 | 0.035741 | 0.0 | 3.77 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.07 Other | | 0.07853 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 120 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 : 9701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9701 -2322.8899 -2322.8899 410.6891 -884.52966 1032.9418 1083.6552 -2322.8899 0 9800 -2322.8904 -2322.8904 -25.410164 65.636155 -74.935896 -66.930752 -2322.8904 0 9900 -2322.8904 -2322.8904 0.19966515 2.5069287 -1.9387264 0.030793093 -2322.8904 0 10000 -2322.8904 -2322.8904 0.17488171 0.28669259 -0.27924368 0.51719622 -2322.8904 0 10100 -2322.8904 -2322.8904 0.010574107 0.2671769 -0.17612077 -0.059333811 -2322.8904 0 10172 -2322.8904 -2322.8904 -0.0028008453 -0.011475388 -0.00030542075 0.0033782732 -2322.8904 0 Loop time of 0.720597 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.88989916 -2322.89041169 -2322.89041169 Force two-norm initial, final = 1.91073 1.41798e-05 Force max component initial, final = 1.16878 1.23776e-05 Final line search alpha, max atom move = 1 1.23776e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53128 | 0.53128 | 0.53128 | 0.0 | 73.73 Neigh | 0.10273 | 0.10273 | 0.10273 | 0.0 | 14.26 Comm | 0.027839 | 0.027839 | 0.027839 | 0.0 | 3.86 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.07 Other | | 0.05819 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60042 Ave neighs/atom = 517.603 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10172 -2322.7926 -2322.7926 447.97154 -863.22183 1025.6761 1181.4603 -2322.7926 0 10200 -2322.7931 -2322.7931 75.856961 124.87454 -59.288436 161.98478 -2322.7931 0 10300 -2322.7932 -2322.7932 0.062423589 0.91138004 -0.70161158 -0.022497701 -2322.7932 0 10400 -2322.7932 -2322.7932 0.21916186 0.16099065 0.45800869 0.038486251 -2322.7932 0 10500 -2322.7932 -2322.7932 0.057322532 0.0066284143 -0.09344599 0.25878517 -2322.7932 0 10600 -2322.7932 -2322.7932 -0.032421955 -0.10315991 0.0048016398 0.001092407 -2322.7932 0 10653 -2322.7932 -2322.7932 0.012253336 0.016903017 0.0081116202 0.01174537 -2322.7932 0 Loop time of 0.707014 on 1 procs for 481 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.7925604 -2322.7931586 -2322.7931586 Force two-norm initial, final = 1.96798 2.61565e-05 Force max component initial, final = 1.2743 1.82324e-05 Final line search alpha, max atom move = 1 1.82324e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54307 | 0.54307 | 0.54307 | 0.0 | 76.81 Neigh | 0.078309 | 0.078309 | 0.078309 | 0.0 | 11.08 Comm | 0.026403 | 0.026403 | 0.026403 | 0.0 | 3.73 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.06 Other | | 0.05868 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10653 -2322.6882 -2322.6882 481.14657 -841.1437 1016.302 1268.2815 -2322.6882 0 10700 -2322.6888 -2322.6888 -4.4434435 55.263703 44.410647 -113.00468 -2322.6888 0 10800 -2322.6889 -2322.6889 1.9274595 2.4038524 0.46584121 2.912685 -2322.6889 0 10900 -2322.6889 -2322.6889 -0.4376648 0.34316292 -1.2092357 -0.44692162 -2322.6889 0 11000 -2322.6889 -2322.6889 -0.033684006 -0.097400543 -0.12289408 0.11924261 -2322.6889 0 11012 -2322.6889 -2322.6889 0.14112981 0.15144366 0.18247 0.089475778 -2322.6889 0 Loop time of 0.56662 on 1 procs for 359 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.68819099 -2322.68887082 -2322.68887082 Force two-norm initial, final = 2.0195 0.000313873 Force max component initial, final = 1.36797 0.000196812 Final line search alpha, max atom move = 1 0.000196812 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40529 | 0.40529 | 0.40529 | 0.0 | 71.53 Neigh | 0.094896 | 0.094896 | 0.094896 | 0.0 | 16.75 Comm | 0.022209 | 0.022209 | 0.022209 | 0.0 | 3.92 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.06 Other | | 0.04379 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11012 -2322.5777 -2322.5777 510.35793 -818.41387 1005.041 1344.4467 -2322.5777 0 11100 -2322.5784 -2322.5784 -76.804076 -61.377117 -64.75798 -104.27713 -2322.5784 0 11200 -2322.5785 -2322.5785 0.92135692 1.463716 0.38695382 0.91340094 -2322.5785 0 11300 -2322.5785 -2322.5785 -0.10870583 0.15121158 -1.0680991 0.59077006 -2322.5785 0 11400 -2322.5785 -2322.5785 -0.40551185 -0.52342475 0.36387528 -1.0569861 -2322.5785 0 11500 -2322.5785 -2322.5785 -0.38307678 -0.24730395 -0.76588226 -0.13604412 -2322.5785 0 11585 -2322.5785 -2322.5785 0.067859031 0.035289442 0.14822196 0.020065694 -2322.5785 0 Loop time of 0.847444 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.57769703 -2322.57845257 -2322.57845257 Force two-norm initial, final = 2.06445 0.00019501 Force max component initial, final = 1.45017 0.000159877 Final line search alpha, max atom move = 1 0.000159877 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64463 | 0.64463 | 0.64463 | 0.0 | 76.07 Neigh | 0.10063 | 0.10063 | 0.10063 | 0.0 | 11.87 Comm | 0.031894 | 0.031894 | 0.031894 | 0.0 | 3.76 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.06 Other | | 0.06965 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11585 -2322.462 -2322.462 570.10573 -714.07361 1009.0988 1415.292 -2322.462 0 11600 -2322.4627 -2322.4627 44.913596 -104.82443 29.093194 210.47203 -2322.4627 0 11700 -2322.4628 -2322.4628 -3.2564546 23.787008 -1.519129 -32.037243 -2322.4628 0 11800 -2322.4629 -2322.4629 0.25193607 -0.74262491 2.8555582 -1.3571251 -2322.4629 0 11900 -2322.4629 -2322.4629 0.93689991 2.5671846 1.1321166 -0.88860142 -2322.4629 0 11910 -2322.4629 -2322.4629 0.23688364 -0.38779816 1.2482445 -0.14979543 -2322.4629 0 Loop time of 0.54084 on 1 procs for 325 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.46202484 -2322.46285175 -2322.46285175 Force two-norm initial, final = 2.08201 0.00147968 Force max component initial, final = 1.52663 0.00134644 Final line search alpha, max atom move = 1 0.00134644 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36806 | 0.36806 | 0.36806 | 0.0 | 68.05 Neigh | 0.11045 | 0.11045 | 0.11045 | 0.0 | 20.42 Comm | 0.021817 | 0.021817 | 0.021817 | 0.0 | 4.03 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.06 Other | | 0.04011 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11910 -2322.342 -2322.342 556.55977 -773.17653 977.40814 1465.4477 -2322.342 0 12000 -2322.3429 -2322.3429 19.033089 -10.005978 71.501959 -4.3967144 -2322.3429 0 12100 -2322.3429 -2322.3429 2.5399505 0.94106361 4.9653918 1.7133959 -2322.3429 0 12200 -2322.3429 -2322.3429 -0.43116108 -0.36616523 -0.47138817 -0.45592984 -2322.3429 0 12300 -2322.3429 -2322.3429 -0.60912435 -0.89980758 0.090627673 -1.0181931 -2322.3429 0 12400 -2322.3429 -2322.3429 -0.050104137 -0.28356137 0.24386944 -0.11062048 -2322.3429 0 12500 -2322.3429 -2322.3429 -0.037670557 -0.11490326 0.02537901 -0.023487425 -2322.3429 0 12567 -2322.3429 -2322.3429 0.12949853 0.42775358 -0.24013359 0.20087561 -2322.3429 0 Loop time of 1.00162 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.34203812 -2322.34292091 -2322.34292091 Force two-norm initial, final = 2.13261 0.000631494 Force max component initial, final = 1.58078 0.00046145 Final line search alpha, max atom move = 1 0.00046145 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74141 | 0.74141 | 0.74141 | 0.0 | 74.02 Neigh | 0.141 | 0.141 | 0.141 | 0.0 | 14.08 Comm | 0.038334 | 0.038334 | 0.038334 | 0.0 | 3.83 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.06 Other | | 0.08016 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59898 ave 59898 max 59898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59898 Ave neighs/atom = 516.362 Neighbor list builds = 152 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12567 -2322.2188 -2322.2188 677.94965 -582.79429 964.99569 1651.6476 -2322.2188 0 12600 -2322.2197 -2322.2197 -20.54502 -29.329172 -27.897293 -4.4085945 -2322.2197 0 12700 -2322.2198 -2322.2198 -8.1600695 -5.7682498 -16.112985 -2.598974 -2322.2198 0 12800 -2322.2198 -2322.2198 -1.9342078 -0.69214214 -3.4312713 -1.6792101 -2322.2198 0 12900 -2322.2198 -2322.2198 -1.1280654 -0.8229768 -1.3773185 -1.1839008 -2322.2198 0 13000 -2322.2198 -2322.2198 0.0015087388 0.0082873706 -0.0079900589 0.0042289046 -2322.2198 0 13016 -2322.2198 -2322.2198 -0.032459756 -0.012248744 -0.039082264 -0.046048261 -2322.2198 0 Loop time of 0.697089 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 = -2322.2187736 -2322.21976109 -2322.21976109 Force two-norm initial, final = 2.21711 6.68119e-05 Force max component initial, final = 1.78169 4.96736e-05 Final line search alpha, max atom move = 1 4.96736e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50504 | 0.50504 | 0.50504 | 0.0 | 72.45 Neigh | 0.10976 | 0.10976 | 0.10976 | 0.0 | 15.75 Comm | 0.027142 | 0.027142 | 0.027142 | 0.0 | 3.89 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.06 Other | | 0.05463 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59819 ave 59819 max 59819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59819 Ave neighs/atom = 515.681 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13016 -2322.0928 -2322.0928 587.08706 -726.04875 940.69302 1546.6169 -2322.0928 0 13100 -2322.0938 -2322.0938 -6.2854373 -4.6968758 -2.5187276 -11.640708 -2322.0938 0 13200 -2322.0938 -2322.0938 2.0525575 0.94239226 2.5434545 2.6718256 -2322.0938 0 13300 -2322.0938 -2322.0938 1.284569 5.1887115 -1.840689 0.50568473 -2322.0938 0 13400 -2322.0938 -2322.0938 -0.32879079 -0.16204848 0.8257158 -1.6500397 -2322.0938 0 13500 -2322.0938 -2322.0938 -0.011284956 0.11033493 0.16978974 -0.31397954 -2322.0938 0 13600 -2322.0938 -2322.0938 -0.14362191 -0.098475222 -0.23187076 -0.10051975 -2322.0938 0 13700 -2322.0938 -2322.0938 0.11047382 0.16976698 0.13487839 0.026776106 -2322.0938 0 13713 -2322.0938 -2322.0938 -0.0047645283 -0.033955264 0.055493406 -0.035831728 -2322.0938 0 Loop time of 1.01328 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.09282686 -2322.09379974 -2322.09379974 Force two-norm initial, final = 2.16697 0.000139653 Force max component initial, final = 1.66846 5.98657e-05 Final line search alpha, max atom move = 1 5.98657e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78471 | 0.78471 | 0.78471 | 0.0 | 77.44 Neigh | 0.10531 | 0.10531 | 0.10531 | 0.0 | 10.39 Comm | 0.037718 | 0.037718 | 0.037718 | 0.0 | 3.72 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.07 Other | | 0.08471 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59819 ave 59819 max 59819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59819 Ave neighs/atom = 515.681 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13713 -2321.9647 -2321.9647 597.90675 -702.37435 921.2703 1574.8243 -2321.9647 0 13800 -2321.9657 -2321.9657 29.779983 11.100357 0.07667187 78.16292 -2321.9657 0 13900 -2321.9657 -2321.9657 -0.46280553 -0.83694116 -0.29103167 -0.26044377 -2321.9657 0 14000 -2321.9657 -2321.9657 1.3427568 0.92842573 2.2749384 0.82490623 -2321.9657 0 14100 -2321.9657 -2321.9657 0.3316028 0.21102097 0.42060398 0.36318345 -2321.9657 0 14200 -2321.9657 -2321.9657 -0.0018445822 0.0058840909 -0.007231264 -0.0041865736 -2321.9657 0 14300 -2321.9657 -2321.9657 0.0051509089 -0.001463411 0.0066710146 0.010245123 -2321.9657 0 14400 -2321.9657 -2321.9657 -0.00016784153 -0.00014571695 -0.00018968633 -0.0001681213 -2321.9657 0 14500 -2321.9657 -2321.9657 -1.077312e-07 -1.1537356e-07 -1.6122709e-07 -4.6592937e-08 -2321.9657 0 14530 -2321.9657 -2321.9657 3.30704e-09 1.0730698e-08 1.3163302e-08 -1.397288e-08 -2321.9657 0 Loop time of 1.1688 on 1 procs for 817 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.96469842 -2321.96570168 -2321.96570168 Force two-norm initial, final = 2.17402 4.4344e-11 Force max component initial, final = 1.69894 1.5074e-11 Final line search alpha, max atom move = 1 1.5074e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92117 | 0.92117 | 0.92117 | 0.0 | 78.81 Neigh | 0.10485 | 0.10485 | 0.10485 | 0.0 | 8.97 Comm | 0.042924 | 0.042924 | 0.042924 | 0.0 | 3.67 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.07 Other | | 0.09891 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59819 ave 59819 max 59819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59819 Ave neighs/atom = 515.681 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14530 -2321.8352 -2321.8352 675.02421 -609.1466 997.50413 1636.7151 -2321.8352 0 14600 -2321.8362 -2321.8362 1.1865754 -7.6028869 -5.6832629 16.845876 -2321.8362 0 14700 -2321.8363 -2321.8363 -3.8811543 -2.4940528 -11.429372 2.2799624 -2321.8363 0 14800 -2321.8363 -2321.8363 0.45215373 0.70347197 0.38232355 0.27066567 -2321.8363 0 14900 -2321.8363 -2321.8363 0.34454152 0.26011761 0.56369932 0.20980763 -2321.8363 0 15000 -2321.8363 -2321.8363 0.039732639 0.039494316 0.057658383 0.022045218 -2321.8363 0 15038 -2321.8363 -2321.8363 0.0019366425 0.0050827707 -0.0010080747 0.0017352315 -2321.8363 0 Loop time of 0.772031 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.83522175 -2321.83627372 -2321.83627372 Force two-norm initial, final = 2.23521 7.68685e-06 Force max component initial, final = 1.76578 5.48394e-06 Final line search alpha, max atom move = 1 5.48394e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57071 | 0.57071 | 0.57071 | 0.0 | 73.92 Neigh | 0.10935 | 0.10935 | 0.10935 | 0.0 | 14.16 Comm | 0.029586 | 0.029586 | 0.029586 | 0.0 | 3.83 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.06 Other | | 0.0618 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59851 ave 59851 max 59851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59851 Ave neighs/atom = 515.957 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15038 -2321.7051 -2321.7051 609.75708 -655.0392 877.81065 1606.4998 -2321.7051 0 15100 -2321.7061 -2321.7061 -290.20436 -209.06868 -583.38539 -78.159015 -2321.7061 0 15200 -2321.7062 -2321.7062 5.2578694 -5.2304267 5.9809245 15.02311 -2321.7062 0 15300 -2321.7062 -2321.7062 -0.083354317 0.15017674 0.55889771 -0.95913739 -2321.7062 0 15370 -2321.7062 -2321.7062 0.052654348 -0.1244671 0.083800456 0.19862969 -2321.7062 0 Loop time of 0.542444 on 1 procs for 332 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 = -2321.70508314 -2321.7061586 -2321.7061586 Force two-norm initial, final = 2.16531 0.000347892 Force max component initial, final = 1.73325 0.000214299 Final line search alpha, max atom move = 1 0.000214299 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37465 | 0.37465 | 0.37465 | 0.0 | 69.07 Neigh | 0.10491 | 0.10491 | 0.10491 | 0.0 | 19.34 Comm | 0.02184 | 0.02184 | 0.02184 | 0.0 | 4.03 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.06 Other | | 0.04066 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15370 -2321.5751 -2321.5751 610.96345 -631.37878 854.14156 1610.1276 -2321.5751 0 15400 -2321.576 -2321.576 184.91001 300.8769 16.473102 237.38003 -2321.576 0 15500 -2321.5761 -2321.5761 -1.7633083 -2.1436938 -1.7680121 -1.3782189 -2321.5761 0 15600 -2321.5761 -2321.5761 2.5382953 3.2667347 -0.37392779 4.722079 -2321.5761 0 15700 -2321.5761 -2321.5761 0.36846995 0.1201138 0.6612729 0.32402315 -2321.5761 0 15800 -2321.5761 -2321.5761 0.02949837 0.027322809 0.025314309 0.035857991 -2321.5761 0 15900 -2321.5761 -2321.5761 0.017700292 0.0081386958 0.042476388 0.0024857909 -2321.5761 0 16000 -2321.5761 -2321.5761 -0.00024409753 -0.00027341659 -0.00046431529 5.4392905e-06 -2321.5761 0 16100 -2321.5761 -2321.5761 3.9276487e-07 -1.6285522e-05 -1.2488689e-05 2.9952506e-05 -2321.5761 0 16152 -2321.5761 -2321.5761 -7.9413051e-08 -2.2001984e-06 1.4311213e-06 5.3083799e-07 -2321.5761 0 Loop time of 1.1131 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.57505576 -2321.57609307 -2321.57609307 Force two-norm initial, final = 2.14947 2.91803e-09 Force max component initial, final = 1.73723 2.37403e-09 Final line search alpha, max atom move = 1 2.37403e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87926 | 0.87926 | 0.87926 | 0.0 | 78.99 Neigh | 0.096858 | 0.096858 | 0.096858 | 0.0 | 8.70 Comm | 0.040897 | 0.040897 | 0.040897 | 0.0 | 3.67 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.06 Other | | 0.0952 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16152 -2321.4454 -2321.4454 749.42239 -532.50792 838.27048 1942.5046 -2321.4454 0 16200 -2321.4464 -2321.4464 2.7224012 -32.333173 44.212101 -3.711725 -2321.4464 0 16300 -2321.4465 -2321.4465 -13.244173 12.138038 -34.50229 -17.368268 -2321.4465 0 16400 -2321.4465 -2321.4465 -1.5976206 -2.4361449 -0.45855556 -1.8981614 -2321.4465 0 16500 -2321.4465 -2321.4465 -0.011783674 0.013428567 -0.010461555 -0.038318034 -2321.4465 0 16600 -2321.4465 -2321.4465 0.0039108369 -0.0057288594 0.010495825 0.0069655451 -2321.4465 0 16700 -2321.4465 -2321.4465 1.3649233e-05 5.4138008e-05 0.00019828764 -0.00021147794 -2321.4465 0 16800 -2321.4465 -2321.4465 -2.4013866e-07 -2.6274381e-07 -2.2715196e-07 -2.3052021e-07 -2321.4465 0 16807 -2321.4465 -2321.4465 5.5383059e-07 -1.1045111e-06 1.8346646e-06 9.3133825e-07 -2321.4465 0 Loop time of 0.986912 on 1 procs for 655 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.44536386 -2321.44651265 -2321.44651265 Force two-norm initial, final = 2.41586 2.5375e-09 Force max component initial, final = 2.09592 1.97963e-09 Final line search alpha, max atom move = 1 1.97963e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73404 | 0.73404 | 0.73404 | 0.0 | 74.38 Neigh | 0.1346 | 0.1346 | 0.1346 | 0.0 | 13.64 Comm | 0.037749 | 0.037749 | 0.037749 | 0.0 | 3.82 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.06 Other | | 0.07978 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 144 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16807 -2321.317 -2321.317 606.13018 -584.13451 805.41141 1597.1137 -2321.317 0 16900 -2321.318 -2321.318 12.879358 12.490114 12.789087 13.358874 -2321.318 0 17000 -2321.318 -2321.318 -5.9492688 -16.563584 -0.78661945 -0.49760296 -2321.318 0 17100 -2321.318 -2321.318 -0.69476227 0.43799348 -1.4281591 -1.0941212 -2321.318 0 17200 -2321.318 -2321.318 0.42886111 0.69077629 -1.2776489 1.8734559 -2321.318 0 17300 -2321.318 -2321.318 -0.10317047 -0.12174127 0.038752496 -0.22652262 -2321.318 0 17400 -2321.318 -2321.318 -0.0024158714 -0.0016471551 0.0015327619 -0.0071332211 -2321.318 0 17500 -2321.318 -2321.318 -0.014474912 -0.007944986 -0.016032466 -0.019447283 -2321.318 0 17600 -2321.318 -2321.318 7.2160185e-05 0.00029830512 0.00020308263 -0.0002849072 -2321.318 0 17700 -2321.318 -2321.318 8.12522e-06 2.8624165e-05 -1.499158e-05 1.0743075e-05 -2321.318 0 17733 -2321.318 -2321.318 1.0261454e-06 2.5017263e-06 -6.0262118e-07 1.179331e-06 -2321.318 0 Loop time of 1.28798 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 = -2321.31696542 -2321.31798158 -2321.31798158 Force two-norm initial, final = 2.09903 3.24426e-09 Force max component initial, final = 1.72333 2.6996e-09 Final line search alpha, max atom move = 1 2.6996e-09 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0394 | 1.0394 | 1.0394 | 0.0 | 80.70 Neigh | 0.089015 | 0.089015 | 0.089015 | 0.0 | 6.91 Comm | 0.046464 | 0.046464 | 0.046464 | 0.0 | 3.61 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.07 Other | | 0.1121 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 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 : 17733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17733 -2321.1897 -2321.1897 600.81627 -561.23467 780.48157 1583.2019 -2321.1897 0 17800 -2321.1907 -2321.1907 10.98436 8.5499141 -7.9187842 32.321951 -2321.1907 0 17900 -2321.1907 -2321.1907 -1.6532428 -4.4664398 -6.3553717 5.8620832 -2321.1907 0 18000 -2321.1907 -2321.1907 -0.73000556 -2.4626453 -4.2146583 4.4872869 -2321.1907 0 18100 -2321.1907 -2321.1907 0.35809166 0.64106181 0.34054008 0.092673101 -2321.1907 0 18200 -2321.1907 -2321.1907 -0.0034083764 -0.0094441647 -0.015973224 0.015192259 -2321.1907 0 18300 -2321.1907 -2321.1907 -0.0037839701 -0.010226371 0.019092683 -0.020218223 -2321.1907 0 18400 -2321.1907 -2321.1907 -0.00078615372 0.0025518778 -0.0014166145 -0.0034937244 -2321.1907 0 18500 -2321.1907 -2321.1907 -0.0001349666 -0.00010291782 -8.8894754e-05 -0.00021308724 -2321.1907 0 18520 -2321.1907 -2321.1907 -0.00016348936 -0.00017628581 -0.0001597619 -0.00015442039 -2321.1907 0 Loop time of 1.12116 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.18973837 -2321.19073397 -2321.19073397 Force two-norm initial, final = 2.06702 3.07895e-07 Force max component initial, final = 1.70838 1.90235e-07 Final line search alpha, max atom move = 1 1.90235e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88392 | 0.88392 | 0.88392 | 0.0 | 78.84 Neigh | 0.099353 | 0.099353 | 0.099353 | 0.0 | 8.86 Comm | 0.041153 | 0.041153 | 0.041153 | 0.0 | 3.67 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.06 Other | | 0.09585 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 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 : 18520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18520 -2321.0642 -2321.0642 593.42741 -538.55938 754.99189 1563.8497 -2321.0642 0 18600 -2321.0652 -2321.0652 13.336522 -29.752537 30.026471 39.735632 -2321.0652 0 18700 -2321.0652 -2321.0652 0.093044337 -12.730514 9.4051037 3.6045431 -2321.0652 0 18800 -2321.0652 -2321.0652 3.2331695 3.2216628 5.6004692 0.87737645 -2321.0652 0 18900 -2321.0652 -2321.0652 0.020538598 -0.035635068 0.20996254 -0.11271168 -2321.0652 0 18914 -2321.0652 -2321.0652 0.013241889 0.075501944 0.049101004 -0.084877282 -2321.0652 0 Loop time of 0.635454 on 1 procs for 394 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.06423292 -2321.0652017 -2321.0652017 Force two-norm initial, final = 2.02977 0.000243385 Force max component initial, final = 1.68756 9.15908e-05 Final line search alpha, max atom move = 1 9.15908e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44241 | 0.44241 | 0.44241 | 0.0 | 69.62 Neigh | 0.11909 | 0.11909 | 0.11909 | 0.0 | 18.74 Comm | 0.02544 | 0.02544 | 0.02544 | 0.0 | 4.00 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.06 Other | | 0.04807 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18914 -2320.9408 -2320.9408 584.13585 -516.04646 729.07235 1539.3817 -2320.9408 0 19000 -2320.9418 -2320.9418 -72.804395 -224.48455 113.97731 -107.90594 -2320.9418 0 19100 -2320.9418 -2320.9418 2.8012366 -1.4179205 4.4936757 5.3279546 -2320.9418 0 19200 -2320.9418 -2320.9418 -0.072017649 -0.79941427 -0.088164018 0.67152534 -2320.9418 0 19300 -2320.9418 -2320.9418 0.0065587081 0.017656509 0.017111131 -0.015091515 -2320.9418 0 19385 -2320.9418 -2320.9418 -0.0003174091 -0.0011505743 0.00078565837 -0.00058731132 -2320.9418 0 Loop time of 0.732318 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.94084485 -2320.94178145 -2320.94178145 Force two-norm initial, final = 1.98757 1.70859e-06 Force max component initial, final = 1.66121 1.2417e-06 Final line search alpha, max atom move = 1 1.2417e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52883 | 0.52883 | 0.52883 | 0.0 | 72.21 Neigh | 0.11711 | 0.11711 | 0.11711 | 0.0 | 15.99 Comm | 0.028482 | 0.028482 | 0.028482 | 0.0 | 3.89 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.07 Other | | 0.05732 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59803 ave 59803 max 59803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59803 Ave neighs/atom = 515.543 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19385 -2320.8199 -2320.8199 573.0492 -493.93111 702.64521 1510.4335 -2320.8199 0 19400 -2320.8207 -2320.8207 -431.12262 -835.85145 -402.94768 -54.568728 -2320.8207 0 19500 -2320.8208 -2320.8208 22.970488 -24.800159 47.877257 45.834365 -2320.8208 0 19600 -2320.8208 -2320.8208 -4.4266139 -5.8564357 -4.7329233 -2.6904826 -2320.8208 0 19700 -2320.8208 -2320.8208 -0.20427884 -0.054263349 -0.16909971 -0.38947346 -2320.8208 0 19800 -2320.8208 -2320.8208 0.0012593418 0.029385991 -0.059266356 0.033658391 -2320.8208 0 19900 -2320.8208 -2320.8208 -0.003463372 -0.011081768 0.025912502 -0.02522085 -2320.8208 0 20000 -2320.8208 -2320.8208 0.028525794 0.075070925 0.0017225277 0.0087839284 -2320.8208 0 20100 -2320.8208 -2320.8208 -0.010298593 -0.0038890625 0.017103326 -0.044110042 -2320.8208 0 20200 -2320.8208 -2320.8208 -0.00026397237 0.00087624415 4.1144725e-05 -0.001709306 -2320.8208 0 20300 -2320.8208 -2320.8208 -0.00015811688 -0.00011432232 0.00019690071 -0.00055692902 -2320.8208 0 20400 -2320.8208 -2320.8208 -2.0847031e-05 -2.4976192e-05 -1.6627216e-05 -2.0937686e-05 -2320.8208 0 20422 -2320.8208 -2320.8208 -2.100098e-06 -1.9137432e-06 8.4425174e-06 -1.2829068e-05 -2320.8208 0 Loop time of 1.43789 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.81993731 -2320.8208367 -2320.8208367 Force two-norm initial, final = 1.941 1.70299e-08 Force max component initial, final = 1.63003 1.38448e-08 Final line search alpha, max atom move = 1 1.38448e-08 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1626 | 1.1626 | 1.1626 | 0.0 | 80.85 Neigh | 0.096687 | 0.096687 | 0.096687 | 0.0 | 6.72 Comm | 0.051879 | 0.051879 | 0.051879 | 0.0 | 3.61 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.06 Other | | 0.1256 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20422 -2320.702 -2320.702 629.77496 -445.65438 815.56185 1519.4174 -2320.702 0 20500 -2320.7028 -2320.7028 -29.624871 -69.234226 -22.802062 3.1616767 -2320.7028 0 20600 -2320.7028 -2320.7028 3.6311563 1.8210835 4.43654 4.6358455 -2320.7028 0 20700 -2320.7028 -2320.7028 -0.33693489 0.12227567 -1.7576387 0.62455838 -2320.7028 0 20800 -2320.7028 -2320.7028 -0.76341911 -0.3267605 -1.2376375 -0.72585938 -2320.7028 0 20900 -2320.7028 -2320.7028 0.15151952 0.12954204 0.18755566 0.13746087 -2320.7028 0 21000 -2320.7028 -2320.7028 -0.03038083 -0.025156066 0.061462999 -0.12744942 -2320.7028 0 21092 -2320.7028 -2320.7028 0.069695122 0.11385743 0.0042192173 0.091008719 -2320.7028 0 Loop time of 0.977331 on 1 procs for 670 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.70195278 -2320.70283796 -2320.70283796 Force two-norm initial, final = 1.98451 0.000164749 Force max component initial, final = 1.63978 0.000122884 Final line search alpha, max atom move = 1 0.000122884 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75194 | 0.75194 | 0.75194 | 0.0 | 76.94 Neigh | 0.10656 | 0.10656 | 0.10656 | 0.0 | 10.90 Comm | 0.036691 | 0.036691 | 0.036691 | 0.0 | 3.75 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.06 Other | | 0.0814 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21092 -2320.5871 -2320.5871 545.88583 -449.98264 648.15424 1439.4859 -2320.5871 0 21100 -2320.5877 -2320.5877 -170.72858 -70.270372 -273.38286 -168.5325 -2320.5877 0 21200 -2320.588 -2320.588 9.8268947 -0.0034679493 15.547336 13.936815 -2320.588 0 21300 -2320.588 -2320.588 -0.47758407 -1.4083673 -1.2324578 1.2080729 -2320.588 0 21400 -2320.588 -2320.588 2.5774217 4.717534 0.94617885 2.0685521 -2320.588 0 21500 -2320.588 -2320.588 -0.91691948 -1.4507128 -0.34916687 -0.95087872 -2320.588 0 21600 -2320.588 -2320.588 0.016764991 0.015019696 0.0056437123 0.029631565 -2320.588 0 21700 -2320.588 -2320.588 0.00026278113 0.00071173339 -5.7109994e-05 0.00013372 -2320.588 0 21799 -2320.588 -2320.588 4.4866193e-06 1.2680464e-05 9.4550111e-06 -8.6756171e-06 -2320.588 0 Loop time of 1.01628 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.58714896 -2320.58796269 -2320.58796269 Force two-norm initial, final = 1.83471 2.27771e-08 Force max component initial, final = 1.55358 1.36862e-08 Final line search alpha, max atom move = 1 1.36862e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79121 | 0.79121 | 0.79121 | 0.0 | 77.85 Neigh | 0.10107 | 0.10107 | 0.10107 | 0.0 | 9.94 Comm | 0.037727 | 0.037727 | 0.037727 | 0.0 | 3.71 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.06 Other | | 0.0855 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59771 ave 59771 max 59771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59771 Ave neighs/atom = 515.267 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 : 21799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21799 -2320.4757 -2320.4757 530.2665 -428.67056 620.91852 1398.5515 -2320.4757 0 21800 -2320.4758 -2320.4758 -373.90079 -544.77703 -269.21066 -307.71468 -2320.4758 0 21900 -2320.4765 -2320.4765 -37.978699 -8.7983445 -11.730485 -93.407268 -2320.4765 0 22000 -2320.4765 -2320.4765 -0.40942679 -1.3809568 -1.6270169 1.7796934 -2320.4765 0 22100 -2320.4765 -2320.4765 -0.16752926 -0.19936393 0.086733377 -0.38995721 -2320.4765 0 22200 -2320.4765 -2320.4765 -0.022446301 -0.42491514 -0.057775149 0.41535138 -2320.4765 0 22300 -2320.4765 -2320.4765 -0.01168936 -0.001218516 -0.016143646 -0.01770592 -2320.4765 0 22400 -2320.4765 -2320.4765 -0.00039389398 -0.00056555598 0.0002507384 -0.00086686435 -2320.4765 0 22414 -2320.4765 -2320.4765 -7.4637453e-06 1.8469235e-05 -7.7039708e-06 -3.31565e-05 -2320.4765 0 Loop time of 0.909272 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.475706 -2320.4764728 -2320.4764728 Force two-norm initial, final = 1.77647 1.00243e-07 Force max component initial, final = 1.50945 3.57854e-08 Final line search alpha, max atom move = 1 3.57854e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68911 | 0.68911 | 0.68911 | 0.0 | 75.79 Neigh | 0.11029 | 0.11029 | 0.11029 | 0.0 | 12.13 Comm | 0.034477 | 0.034477 | 0.034477 | 0.0 | 3.79 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.07 Other | | 0.0746 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59771 ave 59771 max 59771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59771 Ave neighs/atom = 515.267 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22414 -2320.368 -2320.368 617.7692 -382.66168 739.28066 1496.6886 -2320.368 0 22500 -2320.3687 -2320.3687 55.252604 71.953969 38.752072 55.051771 -2320.3687 0 22600 -2320.3687 -2320.3687 -0.61471192 -7.406613 5.7065244 -0.1440472 -2320.3687 0 22700 -2320.3687 -2320.3687 -0.39333455 0.76664894 -2.3153311 0.3686785 -2320.3687 0 22800 -2320.3687 -2320.3687 -0.21386219 -0.44004714 -0.043430785 -0.15810864 -2320.3687 0 22900 -2320.3687 -2320.3687 0.089185627 -0.22482785 0.36676949 0.12561524 -2320.3687 0 23000 -2320.3687 -2320.3687 0.0048178109 -0.010119497 0.013883781 0.010689149 -2320.3687 0 23100 -2320.3687 -2320.3687 0.0061970879 0.0023765535 0.0079805985 0.0082341118 -2320.3687 0 23200 -2320.3687 -2320.3687 2.185948e-07 1.1137743e-07 3.1827736e-07 2.261296e-07 -2320.3687 0 23283 -2320.3687 -2320.3687 -1.2117263e-07 -1.0259506e-07 -1.7341941e-07 -8.7503409e-08 -2320.3687 0 Loop time of 1.21581 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.36797248 -2320.36874594 -2320.36874594 Force two-norm initial, final = 1.90322 2.94409e-10 Force max component initial, final = 1.61542 1.87182e-10 Final line search alpha, max atom move = 1 1.87182e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97332 | 0.97332 | 0.97332 | 0.0 | 80.06 Neigh | 0.091288 | 0.091288 | 0.091288 | 0.0 | 7.51 Comm | 0.044511 | 0.044511 | 0.044511 | 0.0 | 3.66 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.07 Other | | 0.1057 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23283 -2320.2643 -2320.2643 495.02831 -386.18889 565.12977 1306.144 -2320.2643 0 23300 -2320.2649 -2320.2649 254.79252 350.50573 192.77753 221.09431 -2320.2649 0 23400 -2320.265 -2320.265 -14.992978 -10.981297 -34.176518 0.17888019 -2320.265 0 23500 -2320.265 -2320.265 2.983984 1.1737334 3.2207067 4.5575119 -2320.265 0 23600 -2320.265 -2320.265 -0.49428832 -0.25774246 -0.8920575 -0.33306499 -2320.265 0 23700 -2320.265 -2320.265 -0.028726648 -0.0083314114 -0.055078811 -0.022769723 -2320.265 0 23800 -2320.265 -2320.265 -2.9914203e-05 -4.4147764e-05 6.5610535e-05 -0.00011120538 -2320.265 0 23900 -2320.265 -2320.265 -3.4378934e-06 -7.5963664e-07 -5.5150151e-06 -4.0390284e-06 -2320.265 0 23939 -2320.265 -2320.265 6.1270254e-07 1.4134534e-06 1.3188048e-07 2.9277374e-07 -2320.265 0 Loop time of 0.949161 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.26428791 -2320.26495523 -2320.26495523 Force two-norm initial, final = 1.64915 2.081e-09 Force max component initial, final = 1.40981 1.52571e-09 Final line search alpha, max atom move = 1 1.52571e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73362 | 0.73362 | 0.73362 | 0.0 | 77.29 Neigh | 0.099278 | 0.099278 | 0.099278 | 0.0 | 10.46 Comm | 0.035487 | 0.035487 | 0.035487 | 0.0 | 3.74 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.07 Other | | 0.07998 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23939 -2320.1646 -2320.1646 476.0666 -365.51308 537.46821 1256.2447 -2320.1646 0 24000 -2320.1652 -2320.1652 -66.991944 -44.546422 -146.92157 -9.5078348 -2320.1652 0 24100 -2320.1652 -2320.1652 1.107134 1.4319864 -0.76236544 2.6517809 -2320.1652 0 24200 -2320.1652 -2320.1652 -0.044530818 0.30425748 0.11815565 -0.55600558 -2320.1652 0 24300 -2320.1652 -2320.1652 0.037393257 0.031955623 0.049668765 0.030555384 -2320.1652 0 24400 -2320.1652 -2320.1652 -0.0018965275 0.036193492 -0.0020677831 -0.039815292 -2320.1652 0 24438 -2320.1652 -2320.1652 -0.0008542885 -0.007799348 -0.0012007971 0.0064372796 -2320.1652 0 Loop time of 0.710102 on 1 procs for 499 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.16461375 -2320.16523022 -2320.16523022 Force two-norm initial, final = 1.58208 1.69036e-05 Force max component initial, final = 1.356 8.419e-06 Final line search alpha, max atom move = 1 8.419e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56071 | 0.56071 | 0.56071 | 0.0 | 78.96 Neigh | 0.062175 | 0.062175 | 0.062175 | 0.0 | 8.76 Comm | 0.026196 | 0.026196 | 0.026196 | 0.0 | 3.69 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.07 Other | | 0.06044 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 24438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24438 -2320.0692 -2320.0692 456.16324 -345.0785 509.72465 1203.8436 -2320.0692 0 24500 -2320.0697 -2320.0697 -48.631591 -63.007711 -29.365257 -53.521805 -2320.0697 0 24600 -2320.0698 -2320.0698 1.9716967 1.5253893 3.1489708 1.2407299 -2320.0698 0 24700 -2320.0698 -2320.0698 -0.50936077 -0.13572932 0.31736923 -1.7097222 -2320.0698 0 24800 -2320.0698 -2320.0698 -0.11754538 -0.095753611 -0.10882799 -0.14805456 -2320.0698 0 24900 -2320.0698 -2320.0698 0.19944138 0.24104859 0.24557678 0.11169876 -2320.0698 0 25000 -2320.0698 -2320.0698 -0.00038531235 -0.00018984034 -0.00061697397 -0.00034912273 -2320.0698 0 25100 -2320.0698 -2320.0698 4.5925082e-06 7.0836152e-06 2.9024643e-06 3.7914452e-06 -2320.0698 0 25200 -2320.0698 -2320.0698 3.3943461e-07 2.6484167e-07 4.6188456e-07 2.9157759e-07 -2320.0698 0 25203 -2320.0698 -2320.0698 -3.7457144e-07 -5.5483524e-07 -6.3965961e-07 7.0780536e-08 -2320.0698 0 Loop time of 1.06311 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.06919063 -2320.06975606 -2320.06975606 Force two-norm initial, final = 1.51256 1.43701e-09 Force max component initial, final = 1.29947 6.90486e-10 Final line search alpha, max atom move = 1 6.90486e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8568 | 0.8568 | 0.8568 | 0.0 | 80.59 Neigh | 0.074084 | 0.074084 | 0.074084 | 0.0 | 6.97 Comm | 0.038786 | 0.038786 | 0.038786 | 0.0 | 3.65 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.07 Other | | 0.09254 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 25203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25203 -2319.9782 -2319.9782 435.40885 -324.85348 481.92917 1149.1509 -2319.9782 0 25300 -2319.9787 -2319.9787 4.4251732 8.3254421 2.656506 2.2935714 -2319.9787 0 25400 -2319.9787 -2319.9787 -0.74459831 -0.32855311 -3.355847 1.4506051 -2319.9787 0 25500 -2319.9787 -2319.9787 -0.64421394 -1.3766052 -0.62968969 0.073653093 -2319.9787 0 25600 -2319.9787 -2319.9787 0.068781363 -0.23891924 0.26868047 0.17658286 -2319.9787 0 25700 -2319.9787 -2319.9787 0.022553183 0.12605539 -0.074639436 0.016243592 -2319.9787 0 25800 -2319.9787 -2319.9787 -0.0083198067 0.0046208321 -0.055035913 0.025455661 -2319.9787 0 25900 -2319.9787 -2319.9787 0.0083420072 0.012877156 -0.0034064954 0.015555361 -2319.9787 0 26000 -2319.9787 -2319.9787 -3.944017e-06 -2.8138054e-06 -2.2210407e-06 -6.7972048e-06 -2319.9787 0 26034 -2319.9787 -2319.9787 2.3140764e-08 -1.3498036e-07 2.4899951e-07 -4.4596865e-08 -2319.9787 0 Loop time of 1.19449 on 1 procs for 831 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.97818481 -2319.97869948 -2319.97869948 Force two-norm initial, final = 1.44079 1.45035e-09 Force max component initial, final = 1.24047 3.3022e-10 Final line search alpha, max atom move = 1 3.3022e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93195 | 0.93195 | 0.93195 | 0.0 | 78.02 Neigh | 0.11582 | 0.11582 | 0.11582 | 0.0 | 9.70 Comm | 0.044596 | 0.044596 | 0.044596 | 0.0 | 3.73 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.07 Other | | 0.1011 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26034 -2319.8917 -2319.8917 413.88236 -304.8522 454.10058 1092.3987 -2319.8917 0 26100 -2319.8922 -2319.8922 -5.2105209 9.9675012 -17.484926 -8.1141381 -2319.8922 0 26200 -2319.8922 -2319.8922 -2.2963049 -1.5729813 -5.2225834 -0.093349842 -2319.8922 0 26300 -2319.8922 -2319.8922 0.18415657 0.091875636 0.13418913 0.32640494 -2319.8922 0 26400 -2319.8922 -2319.8922 -0.036057052 -0.050577325 -0.019377728 -0.038216104 -2319.8922 0 26500 -2319.8922 -2319.8922 -1.095583e-06 -1.4001162e-07 -8.232538e-07 -2.3234835e-06 -2319.8922 0 26600 -2319.8922 -2319.8922 -3.6260571e-08 -1.187419e-07 -7.8818585e-08 8.8778775e-08 -2319.8922 0 26622 -2319.8922 -2319.8922 -1.8866692e-08 -5.9505688e-08 -2.396745e-10 3.1452862e-09 -2319.8922 0 Loop time of 0.857107 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 = -2319.8917457 -2319.89221036 -2319.89221036 Force two-norm initial, final = 1.36701 8.10442e-11 Force max component initial, final = 1.17924 6.42383e-11 Final line search alpha, max atom move = 1 6.42383e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6578 | 0.6578 | 0.6578 | 0.0 | 76.75 Neigh | 0.094897 | 0.094897 | 0.094897 | 0.0 | 11.07 Comm | 0.032327 | 0.032327 | 0.032327 | 0.0 | 3.77 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.07 Other | | 0.07139 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 26622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26622 -2319.81 -2319.81 391.66012 -285.05703 426.25905 1033.7783 -2319.81 0 26700 -2319.8104 -2319.8104 -4.0095073 3.9012671 -8.4241025 -7.5056864 -2319.8104 0 26800 -2319.8104 -2319.8104 -0.45424065 -1.111398 -0.57517237 0.32384839 -2319.8104 0 26900 -2319.8104 -2319.8104 0.00075140177 0.036838514 0.060070783 -0.094655092 -2319.8104 0 27000 -2319.8104 -2319.8104 0.078215801 0.070247476 0.070372696 0.094027232 -2319.8104 0 27100 -2319.8104 -2319.8104 0.00018925999 0.0026273856 0.00077457557 -0.0028341812 -2319.8104 0 27159 -2319.8104 -2319.8104 -0.00036172256 -0.00083164639 -0.0001454717 -0.00010804959 -2319.8104 0 Loop time of 0.76923 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.81000728 -2319.81042307 -2319.81042307 Force two-norm initial, final = 1.2914 9.37892e-07 Force max component initial, final = 1.11599 8.97811e-07 Final line search alpha, max atom move = 1 8.97811e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60201 | 0.60201 | 0.60201 | 0.0 | 78.26 Neigh | 0.072396 | 0.072396 | 0.072396 | 0.0 | 9.41 Comm | 0.028755 | 0.028755 | 0.028755 | 0.0 | 3.74 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.07 Other | | 0.06544 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 27159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27159 -2319.7331 -2319.7331 368.81163 -265.45838 398.42014 973.47312 -2319.7331 0 27200 -2319.7334 -2319.7334 38.710447 -115.50056 109.38164 122.25026 -2319.7334 0 27300 -2319.7335 -2319.7335 -1.838593 -4.7589676 -6.5452903 5.788479 -2319.7335 0 27400 -2319.7335 -2319.7335 0.44799534 1.4948872 -0.55265402 0.40175286 -2319.7335 0 27500 -2319.7335 -2319.7335 0.097114786 0.10700633 0.089813235 0.094524789 -2319.7335 0 27600 -2319.7335 -2319.7335 -0.006084016 -0.0033789196 -0.0034100133 -0.011463115 -2319.7335 0 27700 -2319.7335 -2319.7335 -2.8143775e-05 -0.00015043515 -0.00014490477 0.0002109086 -2319.7335 0 27752 -2319.7335 -2319.7335 -2.2627839e-05 -2.2470809e-05 -2.0719663e-05 -2.4693044e-05 -2319.7335 0 Loop time of 0.869938 on 1 procs for 593 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.73308936 -2319.73345781 -2319.73345781 Force two-norm initial, final = 1.21414 7.70244e-08 Force max component initial, final = 1.05091 2.66572e-08 Final line search alpha, max atom move = 1 2.66572e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66442 | 0.66442 | 0.66442 | 0.0 | 76.38 Neigh | 0.099699 | 0.099699 | 0.099699 | 0.0 | 11.46 Comm | 0.032984 | 0.032984 | 0.032984 | 0.0 | 3.79 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.06 Other | | 0.07218 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 110 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 : 27752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27752 -2319.6611 -2319.6611 345.40254 -246.04296 370.59708 911.6535 -2319.6611 0 27800 -2319.6614 -2319.6614 -16.234086 -24.20083 -8.5265395 -15.97489 -2319.6614 0 27900 -2319.6614 -2319.6614 -15.990466 -16.164245 -12.042503 -19.764649 -2319.6614 0 28000 -2319.6614 -2319.6614 -0.34515115 -1.7955466 1.008964 -0.24887083 -2319.6614 0 28100 -2319.6614 -2319.6614 1.363105 1.6094834 0.15749798 2.3223336 -2319.6614 0 28200 -2319.6614 -2319.6614 0.0087812662 0.0027080158 0.013983552 0.0096522313 -2319.6614 0 28300 -2319.6614 -2319.6614 3.4221107e-06 -9.7832372e-06 1.1519718e-05 8.5298507e-06 -2319.6614 0 28400 -2319.6614 -2319.6614 1.7064011e-07 3.3848322e-07 7.8231566e-08 9.520555e-08 -2319.6614 0 Loop time of 0.90697 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 = -2319.66109881 -2319.66142177 -2319.66142177 Force two-norm initial, final = 1.13541 6.14284e-10 Force max component initial, final = 0.984197 3.65428e-10 Final line search alpha, max atom move = 1 3.65428e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72666 | 0.72666 | 0.72666 | 0.0 | 80.12 Neigh | 0.067318 | 0.067318 | 0.067318 | 0.0 | 7.42 Comm | 0.033151 | 0.033151 | 0.033151 | 0.0 | 3.66 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.07 Other | | 0.0791 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 28400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28400 -2319.5942 -2319.5942 286.63161 -323.88039 340.84861 842.92663 -2319.5942 0 28500 -2319.5944 -2319.5944 9.9103009 28.171437 6.4471185 -4.8876527 -2319.5944 0 28600 -2319.5944 -2319.5944 -0.20405684 0.48613138 -0.79114082 -0.30716107 -2319.5944 0 28700 -2319.5944 -2319.5944 -0.27972161 -0.10497869 0.2407845 -0.97497062 -2319.5944 0 28800 -2319.5944 -2319.5944 -0.061208774 0.24051986 -0.079762237 -0.34438394 -2319.5944 0 28889 -2319.5944 -2319.5944 -0.064875763 -0.012158001 0.08944934 -0.27191863 -2319.5944 0 Loop time of 0.730971 on 1 procs for 489 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.59416176 -2319.59443864 -2319.59443864 Force two-norm initial, final = 1.07824 0.000404866 Force max component initial, final = 0.910021 0.000293561 Final line search alpha, max atom move = 1 0.000293561 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54743 | 0.54743 | 0.54743 | 0.0 | 74.89 Neigh | 0.094653 | 0.094653 | 0.094653 | 0.0 | 12.95 Comm | 0.028304 | 0.028304 | 0.028304 | 0.0 | 3.87 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.06 Other | | 0.06004 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28889 -2319.5325 -2319.5325 296.7637 -208.61768 315.12207 783.78671 -2319.5325 0 28900 -2319.5327 -2319.5327 -54.959443 -88.196653 -64.314174 -12.367502 -2319.5327 0 29000 -2319.5327 -2319.5327 -17.970923 -29.573668 -18.227966 -6.1111351 -2319.5327 0 29100 -2319.5327 -2319.5327 -0.20935544 0.68754277 -2.4350364 1.1194273 -2319.5327 0 29200 -2319.5327 -2319.5327 0.058466346 -0.0079191087 0.30958551 -0.12626736 -2319.5327 0 29300 -2319.5327 -2319.5327 -0.00066148534 -0.0083225101 -0.0025490124 0.0088870665 -2319.5327 0 29400 -2319.5327 -2319.5327 0.0027336156 -0.0017264027 0.0018682022 0.0080590472 -2319.5327 0 29500 -2319.5327 -2319.5327 0.00031776858 0.00034818639 0.00041644286 0.0001886765 -2319.5327 0 29600 -2319.5327 -2319.5327 5.5194818e-06 5.4939092e-06 6.0408881e-06 5.023648e-06 -2319.5327 0 29605 -2319.5327 -2319.5327 -2.51448e-07 -9.3988299e-07 7.68917e-08 1.0864728e-07 -2319.5327 0 Loop time of 0.99336 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 = -2319.53246653 -2319.53271463 -2319.53271463 Force two-norm initial, final = 0.974115 6.96066e-09 Force max component initial, final = 0.846189 1.55301e-09 Final line search alpha, max atom move = 1 1.55301e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80096 | 0.80096 | 0.80096 | 0.0 | 80.63 Neigh | 0.067329 | 0.067329 | 0.067329 | 0.0 | 6.78 Comm | 0.036516 | 0.036516 | 0.036516 | 0.0 | 3.68 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.07 Other | | 0.08772 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 29605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29605 -2319.4763 -2319.4763 271.46541 -190.67878 287.0717 718.00332 -2319.4763 0 29700 -2319.4765 -2319.4765 24.842434 -5.6545318 55.700367 24.481466 -2319.4765 0 29800 -2319.4765 -2319.4765 -0.37123766 -2.2227371 -0.66488736 1.7739115 -2319.4765 0 29900 -2319.4765 -2319.4765 0.30618833 -0.17013161 -1.5370753 2.6257718 -2319.4765 0 30000 -2319.4765 -2319.4765 0.0059707442 -0.0061332512 0.014388171 0.0096573126 -2319.4765 0 30100 -2319.4765 -2319.4765 -0.00061858336 -0.0025265512 -0.0023043687 0.0029751698 -2319.4765 0 30200 -2319.4765 -2319.4765 -5.173077e-05 5.3161787e-05 -7.3106126e-05 -0.00013524797 -2319.4765 0 30300 -2319.4765 -2319.4765 -3.1531839e-07 6.7109985e-06 -6.3314801e-06 -1.3254736e-06 -2319.4765 0 30383 -2319.4765 -2319.4765 4.5408214e-07 1.9791272e-06 6.8123298e-07 -1.2981137e-06 -2319.4765 0 Loop time of 1.08448 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.4762782 -2319.47647853 -2319.47647853 Force two-norm initial, final = 0.891655 2.71136e-09 Force max component initial, final = 0.775185 2.13679e-09 Final line search alpha, max atom move = 1 2.13679e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87325 | 0.87325 | 0.87325 | 0.0 | 80.52 Neigh | 0.075049 | 0.075049 | 0.075049 | 0.0 | 6.92 Comm | 0.039827 | 0.039827 | 0.039827 | 0.0 | 3.67 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.07 Other | | 0.09541 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30383 -2319.4253 -2319.4253 246.37239 -171.89419 259.39796 651.61339 -2319.4253 0 30400 -2319.4255 -2319.4255 -105.59816 -247.48372 -10.928524 -58.382234 -2319.4255 0 30500 -2319.4255 -2319.4255 -0.36723379 6.8579208 -7.5000455 -0.45957665 -2319.4255 0 30600 -2319.4255 -2319.4255 0.49906618 1.3113658 -0.64114426 0.82697696 -2319.4255 0 30700 -2319.4255 -2319.4255 0.14117817 -0.174062 0.30259188 0.29500464 -2319.4255 0 30800 -2319.4255 -2319.4255 0.10779299 0.080970716 -0.062578909 0.30498717 -2319.4255 0 30900 -2319.4255 -2319.4255 0.00070912883 0.0002969615 0.00039608289 0.0014343421 -2319.4255 0 30904 -2319.4255 -2319.4255 0.00018625136 0.00026927259 -0.00033412574 0.00062360725 -2319.4255 0 Loop time of 0.75437 on 1 procs for 521 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.42532436 -2319.42548938 -2319.42548938 Force two-norm initial, final = 0.808505 9.97656e-07 Force max component initial, final = 0.70352 6.73281e-07 Final line search alpha, max atom move = 1 6.73281e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58531 | 0.58531 | 0.58531 | 0.0 | 77.59 Neigh | 0.076494 | 0.076494 | 0.076494 | 0.0 | 10.14 Comm | 0.027874 | 0.027874 | 0.027874 | 0.0 | 3.70 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.06 Other | | 0.0641 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 30904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30904 -2319.3797 -2319.3797 220.97653 -153.23649 231.76924 584.39682 -2319.3797 0 31000 -2319.3798 -2319.3798 -3.4450347 -27.254043 -4.8728576 21.791797 -2319.3798 0 31100 -2319.3798 -2319.3798 -0.43027624 -1.1173017 0.42813009 -0.60165711 -2319.3798 0 31200 -2319.3798 -2319.3798 0.055661579 -0.15772996 0.024124163 0.30059054 -2319.3798 0 31300 -2319.3798 -2319.3798 0.018097491 0.010654307 0.047036882 -0.0033987168 -2319.3798 0 31361 -2319.3798 -2319.3798 0.0057969992 0.0069228655 0.0069153302 0.0035528018 -2319.3798 0 Loop time of 0.665833 on 1 procs for 457 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.37967145 -2319.37980422 -2319.37980422 Force two-norm initial, final = 0.724562 1.55494e-05 Force max component initial, final = 0.630959 7.47458e-06 Final line search alpha, max atom move = 1 7.47458e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51239 | 0.51239 | 0.51239 | 0.0 | 76.95 Neigh | 0.071353 | 0.071353 | 0.071353 | 0.0 | 10.72 Comm | 0.025396 | 0.025396 | 0.025396 | 0.0 | 3.81 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.07 Other | | 0.05616 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31361 -2319.3394 -2319.3394 195.3245 -134.68766 204.19433 516.46684 -2319.3394 0 31400 -2319.3395 -2319.3395 -20.754159 -74.897291 25.486298 -12.851484 -2319.3395 0 31500 -2319.3395 -2319.3395 0.079043465 0.31788738 -0.15133588 0.070578897 -2319.3395 0 31600 -2319.3395 -2319.3395 -0.63672162 -0.88549646 -0.53995176 -0.48471664 -2319.3395 0 31605 -2319.3395 -2319.3395 0.74951009 0.71493507 1.2404325 0.29316273 -2319.3395 0 Loop time of 0.387306 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 = -2319.33936863 -2319.33947239 -2319.33947239 Force two-norm initial, final = 0.639939 0.00182939 Force max component initial, final = 0.557624 0.0013393 Final line search alpha, max atom move = 1 0.0013393 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27375 | 0.27375 | 0.27375 | 0.0 | 70.68 Neigh | 0.067643 | 0.067643 | 0.067643 | 0.0 | 17.46 Comm | 0.015445 | 0.015445 | 0.015445 | 0.0 | 3.99 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.06 Other | | 0.03018 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 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 : 31605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31605 -2319.3045 -2319.3045 170.18822 -115.54111 177.89197 448.2138 -2319.3045 0 31700 -2319.3045 -2319.3045 -0.90357749 1.1467665 -0.15663817 -3.7008608 -2319.3045 0 31792 -2319.3045 -2319.3045 0.14693684 -0.082763174 0.31741087 0.20616283 -2319.3045 0 Loop time of 0.309738 on 1 procs for 187 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 = -2319.30445787 -2319.30453608 -2319.30453608 Force two-norm initial, final = 0.555294 0.000707263 Force max component initial, final = 0.483938 0.000342713 Final line search alpha, max atom move = 1 0.000342713 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21123 | 0.21123 | 0.21123 | 0.0 | 68.19 Neigh | 0.062168 | 0.062168 | 0.062168 | 0.0 | 20.07 Comm | 0.012614 | 0.012614 | 0.012614 | 0.0 | 4.07 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.06 Other | | 0.02353 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 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 : 31792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31792 -2319.275 -2319.275 143.51564 -97.988634 149.47282 379.06273 -2319.275 0 31800 -2319.275 -2319.275 -26.014811 -11.976898 -50.512856 -15.55468 -2319.275 0 31899 -2319.275 -2319.275 -0.88107237 -0.70104551 -0.74957558 -1.192596 -2319.275 0 Loop time of 0.191011 on 1 procs for 107 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 = -2319.27497555 -2319.27503067 -2319.27503067 Force two-norm initial, final = 0.469365 0.00250519 Force max component initial, final = 0.40928 0.00128766 Final line search alpha, max atom move = 1 0.00128766 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12021 | 0.12021 | 0.12021 | 0.0 | 62.93 Neigh | 0.049174 | 0.049174 | 0.049174 | 0.0 | 25.74 Comm | 0.0081563 | 0.0081563 | 0.0081563 | 0.0 | 4.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.05 Other | | 0.01335 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 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 : 31899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31899 -2319.2509 -2319.2509 116.27445 -80.342805 120.96189 308.20427 -2319.2509 0 31900 -2319.2509 -2319.2509 -78.717268 -114.22338 -60.341853 -61.586574 -2319.2509 0 32000 -2319.251 -2319.251 -0.6635125 -0.38252559 -0.28025169 -1.3277602 -2319.251 0 32100 -2319.251 -2319.251 0.12304945 0.71909061 0.26044601 -0.61038826 -2319.251 0 32200 -2319.251 -2319.251 -0.60428282 -0.49025834 -0.74300239 -0.57958773 -2319.251 0 32300 -2319.251 -2319.251 0.0078710276 0.052650576 0.0084414553 -0.037478948 -2319.251 0 32400 -2319.251 -2319.251 -0.00045190138 -0.001179444 -0.00024786037 7.160018e-05 -2319.251 0 32500 -2319.251 -2319.251 -0.00014635645 -0.00019363162 -0.00010178631 -0.00014365142 -2319.251 0 32600 -2319.251 -2319.251 -1.8880013e-06 -1.4715393e-06 1.4000811e-06 -5.5925456e-06 -2319.251 0 32668 -2319.251 -2319.251 -1.4430625e-07 1.0371519e-06 -1.0832216e-06 -3.8684903e-07 -2319.251 0 Loop time of 1.03788 on 1 procs for 769 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.25094795 -2319.25098612 -2319.25098612 Force two-norm initial, final = 0.381603 1.86918e-09 Force max component initial, final = 0.332776 1.16959e-09 Final line search alpha, max atom move = 1 1.16959e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86036 | 0.86036 | 0.86036 | 0.0 | 82.90 Neigh | 0.045677 | 0.045677 | 0.045677 | 0.0 | 4.40 Comm | 0.03717 | 0.03717 | 0.03717 | 0.0 | 3.58 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.07 Other | | 0.09377 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 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 : 32668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32668 -2319.2324 -2319.2324 90.815995 -61.438992 94.296953 239.59002 -2319.2324 0 32700 -2319.2324 -2319.2324 8.5822526 11.755107 22.806244 -8.8145925 -2319.2324 0 32800 -2319.2324 -2319.2324 -0.14266719 -0.12412189 -0.23255236 -0.071327324 -2319.2324 0 32900 -2319.2324 -2319.2324 0.026887979 0.0032709222 0.047603277 0.029789737 -2319.2324 0 33000 -2319.2324 -2319.2324 0.00022559644 0.00014946015 0.00024860768 0.00027872151 -2319.2324 0 33100 -2319.2324 -2319.2324 1.6481382e-07 -3.9313944e-06 -2.1980235e-06 6.6238594e-06 -2319.2324 0 33134 -2319.2324 -2319.2324 3.7946407e-07 2.567017e-07 3.3597193e-07 5.457186e-07 -2319.2324 0 Loop time of 0.633867 on 1 procs for 466 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.2324028 -2319.23242531 -2319.23242531 Force two-norm initial, final = 0.296569 8.92974e-10 Force max component initial, final = 0.258693 5.8923e-10 Final line search alpha, max atom move = 1 5.8923e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51978 | 0.51978 | 0.51978 | 0.0 | 82.00 Neigh | 0.034525 | 0.034525 | 0.034525 | 0.0 | 5.45 Comm | 0.022561 | 0.022561 | 0.022561 | 0.0 | 3.56 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.06 Other | | 0.0565 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 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 : 33134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33134 -2319.2195 -2319.2195 -5.5578733 -174.48952 31.643421 126.17248 -2319.2195 0 33200 -2319.2196 -2319.2196 -1.2192103 -1.8516295 -0.36954351 -1.436458 -2319.2196 0 33279 -2319.2196 -2319.2196 0.46728964 0.44928055 0.25697459 0.69561376 -2319.2196 0 Loop time of 0.214887 on 1 procs for 145 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 = -2319.21954625 -2319.21955534 -2319.21955534 Force two-norm initial, final = 0.240853 0.0010333 Force max component initial, final = 0.188403 0.000751078 Final line search alpha, max atom move = 1 0.000751078 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16243 | 0.16243 | 0.16243 | 0.0 | 75.59 Neigh | 0.02624 | 0.02624 | 0.02624 | 0.0 | 12.21 Comm | 0.0083091 | 0.0083091 | 0.0083091 | 0.0 | 3.87 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.07 Other | | 0.01774 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59755 ave 59755 max 59755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59755 Ave neighs/atom = 515.129 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 : 33279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33279 -2319.2123 -2319.2123 37.860163 -25.535241 39.486693 99.629038 -2319.2123 0 33300 -2319.2123 -2319.2123 9.6028119 -1.1571829 13.042864 16.922754 -2319.2123 0 33355 -2319.2123 -2319.2123 0.22933826 0.083967366 0.006670776 0.59737663 -2319.2123 0 Loop time of 0.113654 on 1 procs for 76 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21228904 -2319.21229286 -2319.21229286 Force two-norm initial, final = 0.123537 0.00110536 Force max component initial, final = 0.107573 0.000645011 Final line search alpha, max atom move = 1 0.000645011 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087143 | 0.087143 | 0.087143 | 0.0 | 76.67 Neigh | 0.012853 | 0.012853 | 0.012853 | 0.0 | 11.31 Comm | 0.0042517 | 0.0042517 | 0.0042517 | 0.0 | 3.74 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.02 Modify | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.07 Other | | 0.009307 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 33355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33355 -2319.2106 -2319.2106 11.105813 -7.8297721 11.906754 29.240455 -2319.2106 0 33400 -2319.2106 -2319.2106 0.33715243 0.20917418 0.46924599 0.33303711 -2319.2106 0 33500 -2319.2106 -2319.2106 0.33702791 0.64551499 0.020681361 0.34488736 -2319.2106 0 33507 -2319.2106 -2319.2106 -0.098365961 -0.38768554 0.2974354 -0.20484774 -2319.2106 0 Loop time of 0.205594 on 1 procs for 152 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21055549 -2319.2105559 -2319.2105559 Force two-norm initial, final = 0.036526 0.000641574 Force max component initial, final = 0.0315721 0.000418601 Final line search alpha, max atom move = 1 0.000418601 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17426 | 0.17426 | 0.17426 | 0.0 | 84.76 Neigh | 0.0055408 | 0.0055408 | 0.0055408 | 0.0 | 2.70 Comm | 0.0071476 | 0.0071476 | 0.0071476 | 0.0 | 3.48 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.07 Other | | 0.01846 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 33507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33507 -2319.2143 -2319.2143 -15.736402 9.7503954 -15.111765 -41.847837 -2319.2143 0 33600 -2319.2143 -2319.2143 0.039449845 0.63038732 0.65754756 -1.1695853 -2319.2143 0 33675 -2319.2143 -2319.2143 -0.064669494 -0.36759456 -0.1031192 0.27670528 -2319.2143 0 Loop time of 0.232724 on 1 procs for 168 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21434618 -2319.21434681 -2319.21434681 Force two-norm initial, final = 0.0507758 0.000574779 Force max component initial, final = 0.0451849 0.000396907 Final line search alpha, max atom move = 1 0.000396907 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19268 | 0.19268 | 0.19268 | 0.0 | 82.80 Neigh | 0.011069 | 0.011069 | 0.011069 | 0.0 | 4.76 Comm | 0.0082211 | 0.0082211 | 0.0082211 | 0.0 | 3.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.06 Other | | 0.02057 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59675 ave 59675 max 59675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59675 Ave neighs/atom = 514.44 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 : 33675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33675 -2319.2237 -2319.2237 -42.185946 27.815225 -42.805836 -111.56723 -2319.2237 0 33700 -2319.2237 -2319.2237 -2.5923542 -4.235929 -1.2038514 -2.3372823 -2319.2237 0 33800 -2319.2237 -2319.2237 0.13056868 -0.0021212263 0.16463268 0.2291946 -2319.2237 0 33900 -2319.2237 -2319.2237 0.0020753814 0.0039674731 -0.0019562511 0.004214922 -2319.2237 0 34000 -2319.2237 -2319.2237 0.00070153935 0.0034727741 0.0039718309 -0.0053399869 -2319.2237 0 34100 -2319.2237 -2319.2237 1.6777709e-07 -1.2878778e-07 -5.1094497e-08 6.8321355e-07 -2319.2237 0 34176 -2319.2237 -2319.2237 6.2291539e-08 3.5687297e-08 8.5265893e-08 6.5921426e-08 -2319.2237 0 Loop time of 0.679951 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.2236584 -2319.22366302 -2319.22366302 Force two-norm initial, final = 0.137155 1.65128e-10 Force max component initial, final = 0.120464 9.20649e-11 Final line search alpha, max atom move = 1 9.20649e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57389 | 0.57389 | 0.57389 | 0.0 | 84.40 Neigh | 0.0202 | 0.0202 | 0.0202 | 0.0 | 2.97 Comm | 0.023743 | 0.023743 | 0.023743 | 0.0 | 3.49 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.07 Other | | 0.06152 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59675 ave 59675 max 59675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59675 Ave neighs/atom = 514.44 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 : 34176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34176 -2319.2385 -2319.2385 -68.543337 46.231955 -69.984578 -181.87739 -2319.2385 0 34200 -2319.2385 -2319.2385 -1.32439 -41.261892 47.831815 -10.543093 -2319.2385 0 34300 -2319.2385 -2319.2385 -0.52170829 -0.73272683 -1.6448663 0.81246823 -2319.2385 0 34400 -2319.2385 -2319.2385 -0.44902477 -1.0288353 0.11044996 -0.42868898 -2319.2385 0 34500 -2319.2385 -2319.2385 0.17931568 0.5583002 -0.00059365162 -0.019759504 -2319.2385 0 34600 -2319.2385 -2319.2385 0.0031544773 -0.0010561401 0.0087273526 0.0017922194 -2319.2385 0 34700 -2319.2385 -2319.2385 2.8506847e-06 4.2414262e-06 -2.4611998e-06 6.7718277e-06 -2319.2385 0 34707 -2319.2385 -2319.2385 -5.2389063e-05 -0.00016865836 -0.00019529801 0.00020678918 -2319.2385 0 Loop time of 0.743996 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.23848433 -2319.23849685 -2319.23849685 Force two-norm initial, final = 0.224006 3.67186e-07 Force max component initial, final = 0.19638 2.23278e-07 Final line search alpha, max atom move = 1 2.23278e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60764 | 0.60764 | 0.60764 | 0.0 | 81.67 Neigh | 0.044102 | 0.044102 | 0.044102 | 0.0 | 5.93 Comm | 0.026652 | 0.026652 | 0.026652 | 0.0 | 3.58 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.07 Other | | 0.06498 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59675 ave 59675 max 59675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59675 Ave neighs/atom = 514.44 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 : 34707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34707 -2319.2588 -2319.2588 -94.87534 64.297916 -97.260493 -251.66344 -2319.2588 0 34800 -2319.2588 -2319.2588 2.9787853 3.060048 2.9609995 2.9153082 -2319.2588 0 34900 -2319.2588 -2319.2588 -0.76565297 -1.1919052 -2.0627225 0.95766878 -2319.2588 0 35000 -2319.2588 -2319.2588 -0.031574654 -0.029497763 -0.080119663 0.014893464 -2319.2588 0 35100 -2319.2588 -2319.2588 5.0314896e-05 0.00015915835 -7.0585939e-05 6.2372276e-05 -2319.2588 0 35186 -2319.2588 -2319.2588 1.6174672e-07 2.6271803e-07 4.4479004e-08 1.7804311e-07 -2319.2588 0 Loop time of 0.687783 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.25881128 -2319.25883542 -2319.25883542 Force two-norm initial, final = 0.310291 5.85631e-10 Force max component initial, final = 0.27173 2.83663e-10 Final line search alpha, max atom move = 1 2.83663e-10 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54832 | 0.54832 | 0.54832 | 0.0 | 79.72 Neigh | 0.055236 | 0.055236 | 0.055236 | 0.0 | 8.03 Comm | 0.025019 | 0.025019 | 0.025019 | 0.0 | 3.64 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.07 Other | | 0.05864 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 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 : 35186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35186 -2319.2846 -2319.2846 -121.08674 82.393197 -124.53417 -321.11926 -2319.2846 0 35200 -2319.2847 -2319.2847 -91.7839 -62.440693 -163.99877 -48.912242 -2319.2847 0 35300 -2319.2847 -2319.2847 5.4608437 7.9722551 -2.4768556 10.887132 -2319.2847 0 35400 -2319.2847 -2319.2847 0.29129673 -0.019452607 0.56717424 0.32616855 -2319.2847 0 35500 -2319.2847 -2319.2847 0.09304915 -0.096769566 0.33492283 0.040994186 -2319.2847 0 35600 -2319.2847 -2319.2847 -0.0070419479 0.020223245 -0.061639035 0.020289947 -2319.2847 0 35700 -2319.2847 -2319.2847 -0.0032863457 -0.0040492515 -0.0032709804 -0.0025388053 -2319.2847 0 35800 -2319.2847 -2319.2847 2.4805055e-05 0.00048925046 0.00042096212 -0.00083579741 -2319.2847 0 35900 -2319.2847 -2319.2847 4.0519933e-07 1.5514519e-05 1.4539197e-05 -2.8838118e-05 -2319.2847 0 36000 -2319.2847 -2319.2847 -3.3562012e-08 2.6098902e-08 -2.7303297e-09 -1.2405461e-07 -2319.2847 0 36032 -2319.2847 -2319.2847 -2.8673774e-07 2.7665062e-09 -2.7538893e-07 -5.8759081e-07 -2319.2847 0 Loop time of 1.16294 on 1 procs for 846 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.28462106 -2319.28466052 -2319.28466052 Force two-norm initial, final = 0.396243 7.34393e-10 Force max component initial, final = 0.346721 6.34439e-10 Final line search alpha, max atom move = 1 6.34439e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96976 | 0.96976 | 0.96976 | 0.0 | 83.39 Neigh | 0.047757 | 0.047757 | 0.047757 | 0.0 | 4.11 Comm | 0.040893 | 0.040893 | 0.040893 | 0.0 | 3.52 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.07 Other | | 0.1036 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 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 : 36032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36032 -2319.3159 -2319.3159 -147.14658 100.52947 -151.8103 -390.15892 -2319.3159 0 36100 -2319.3159 -2319.3159 -11.637844 -3.2155456 -23.428702 -8.2692845 -2319.3159 0 36200 -2319.3159 -2319.3159 -1.2419166 -0.8659171 -2.088923 -0.77090969 -2319.3159 0 36300 -2319.3159 -2319.3159 0.05586238 0.052814493 -0.12163923 0.23641187 -2319.3159 0 36400 -2319.3159 -2319.3159 0.092151714 0.100393 0.10444911 0.071613037 -2319.3159 0 36500 -2319.3159 -2319.3159 0.0028449618 -0.010467621 0.034165717 -0.01516321 -2319.3159 0 36525 -2319.3159 -2319.3159 0.00060677213 0.0013912957 0.0014758386 -0.0010468178 -2319.3159 0 Loop time of 0.716348 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.31588993 -2319.31594837 -2319.31594837 Force two-norm initial, final = 0.481781 4.33133e-06 Force max component initial, final = 0.421262 1.59348e-06 Final line search alpha, max atom move = 1 1.59348e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56403 | 0.56403 | 0.56403 | 0.0 | 78.74 Neigh | 0.064628 | 0.064628 | 0.064628 | 0.0 | 9.02 Comm | 0.026352 | 0.026352 | 0.026352 | 0.0 | 3.68 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.07 Other | | 0.06074 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36525 -2319.3526 -2319.3526 -173.02187 118.72051 -179.0908 -458.69533 -2319.3526 0 36600 -2319.3527 -2319.3527 -3.096965 5.5421056 2.0784454 -16.911446 -2319.3527 0 36700 -2319.3527 -2319.3527 1.8148441 2.2276991 0.29270405 2.9241292 -2319.3527 0 36800 -2319.3527 -2319.3527 0.71235526 0.84440422 1.1468389 0.14582266 -2319.3527 0 36900 -2319.3527 -2319.3527 -0.15456592 0.079302247 -0.39071788 -0.15228212 -2319.3527 0 37000 -2319.3527 -2319.3527 -0.0014126984 0.00016152443 -0.0086045124 0.0042048929 -2319.3527 0 37084 -2319.3527 -2319.3527 -1.8751898e-05 -6.009741e-05 7.0870679e-05 -6.7028963e-05 -2319.3527 0 Loop time of 0.785571 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 = -2319.35258832 -2319.35266928 -2319.35266928 Force two-norm initial, final = 0.566819 3.14153e-07 Force max component initial, final = 0.495258 7.6519e-08 Final line search alpha, max atom move = 1 7.6519e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64037 | 0.64037 | 0.64037 | 0.0 | 81.52 Neigh | 0.047888 | 0.047888 | 0.047888 | 0.0 | 6.10 Comm | 0.028181 | 0.028181 | 0.028181 | 0.0 | 3.59 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.06 Other | | 0.06851 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37084 -2319.3947 -2319.3947 -198.68063 136.97437 -206.38295 -526.63331 -2319.3947 0 37100 -2319.3948 -2319.3948 -0.68158794 7.7219512 -3.9715309 -5.7951841 -2319.3948 0 37200 -2319.3948 -2319.3948 -1.5481955 -1.8026874 -0.35114304 -2.4907562 -2319.3948 0 37300 -2319.3948 -2319.3948 -0.36504093 -1.0540698 -0.77402341 0.73297045 -2319.3948 0 37376 -2319.3948 -2319.3948 -0.40533995 -0.18154168 -0.31771569 -0.71676248 -2319.3948 0 Loop time of 0.458142 on 1 procs for 292 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 = -2319.39468043 -2319.39478736 -2319.39478736 Force two-norm initial, final = 0.651265 0.00104873 Force max component initial, final = 0.568605 0.000773888 Final line search alpha, max atom move = 1 0.000773888 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33461 | 0.33461 | 0.33461 | 0.0 | 73.04 Neigh | 0.069655 | 0.069655 | 0.069655 | 0.0 | 15.20 Comm | 0.017707 | 0.017707 | 0.017707 | 0.0 | 3.86 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.06 Other | | 0.03581 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 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 : 37376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37376 -2319.4421 -2319.4421 -224.4876 155.12371 -233.99866 -594.58786 -2319.4421 0 37400 -2319.4422 -2319.4422 -70.540756 -153.10833 -22.821645 -35.69229 -2319.4422 0 37500 -2319.4423 -2319.4423 -3.4662244 0.66105986 -0.48794194 -10.571791 -2319.4423 0 37600 -2319.4423 -2319.4423 0.10446846 0.46889524 -1.0786465 0.92315665 -2319.4423 0 37700 -2319.4423 -2319.4423 -0.010852068 0.0059565936 -0.033136558 -0.0053762393 -2319.4423 0 37800 -2319.4423 -2319.4423 -0.00049251673 -0.00020775149 0.00040156945 -0.0016713681 -2319.4423 0 37900 -2319.4423 -2319.4423 5.4505146e-06 3.7919248e-05 -5.0277833e-05 2.8710129e-05 -2319.4423 0 37965 -2319.4423 -2319.4423 -6.1007242e-08 -1.5788671e-07 -2.3344491e-08 -1.7905257e-09 -2319.4423 0 Loop time of 0.868943 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.44212306 -2319.44226003 -2319.44226003 Force two-norm initial, final = 0.735801 2.99981e-10 Force max component initial, final = 0.641967 1.70465e-10 Final line search alpha, max atom move = 1 1.70465e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67585 | 0.67585 | 0.67585 | 0.0 | 77.78 Neigh | 0.087698 | 0.087698 | 0.087698 | 0.0 | 10.09 Comm | 0.032254 | 0.032254 | 0.032254 | 0.0 | 3.71 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.07 Other | | 0.07245 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 94 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 : 37965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37965 -2319.4949 -2319.4949 -249.19892 173.73137 -260.99836 -660.32978 -2319.4949 0 38000 -2319.495 -2319.495 43.477015 -73.923805 127.53585 76.818997 -2319.495 0 38100 -2319.495 -2319.495 -0.19288226 2.1990456 -3.3274201 0.54972772 -2319.495 0 38200 -2319.495 -2319.495 1.0770126 -0.25182963 0.43924092 3.0436266 -2319.495 0 38300 -2319.495 -2319.495 -0.24724663 0.46527609 -1.1709515 -0.036064444 -2319.495 0 38400 -2319.495 -2319.495 -0.2421208 0.20150938 -1.4078437 0.47997188 -2319.495 0 38500 -2319.495 -2319.495 -0.016793268 -0.051524904 -0.023036939 0.024182039 -2319.495 0 38600 -2319.495 -2319.495 -0.0098822507 -0.038562353 -0.002375707 0.011291308 -2319.495 0 38700 -2319.495 -2319.495 -6.0394362e-05 -0.00023387094 -4.4924364e-05 9.7612217e-05 -2319.495 0 38800 -2319.495 -2319.495 3.772427e-07 6.7283286e-07 2.5412708e-07 2.0476816e-07 -2319.495 0 38838 -2319.495 -2319.495 1.6677684e-08 5.3842268e-07 -3.9073326e-07 -9.7656372e-08 -2319.495 0 Loop time of 1.19885 on 1 procs for 873 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.49486874 -2319.49503748 -2319.49503748 Force two-norm initial, final = 0.818004 8.22543e-10 Force max component initial, final = 0.712937 5.81306e-10 Final line search alpha, max atom move = 1 5.81306e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99907 | 0.99907 | 0.99907 | 0.0 | 83.34 Neigh | 0.051432 | 0.051432 | 0.051432 | 0.0 | 4.29 Comm | 0.041911 | 0.041911 | 0.041911 | 0.0 | 3.50 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.06 Other | | 0.1055 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 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 : 38838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38838 -2319.5529 -2319.5529 -273.98119 192.25776 -288.32416 -725.87717 -2319.5529 0 38900 -2319.5531 -2319.5531 26.622422 64.167935 -16.489362 32.188692 -2319.5531 0 39000 -2319.5531 -2319.5531 -0.4634411 -0.079154332 -0.97464761 -0.33652136 -2319.5531 0 39100 -2319.5531 -2319.5531 0.81706537 1.0116741 -0.17303366 1.6125556 -2319.5531 0 39200 -2319.5531 -2319.5531 0.026918604 0.17076735 0.12237827 -0.2123898 -2319.5531 0 39300 -2319.5531 -2319.5531 0.065864435 0.36172588 -0.10745545 -0.056677122 -2319.5531 0 39400 -2319.5531 -2319.5531 0.052053005 -0.0023527278 0.14301383 0.015497907 -2319.5531 0 39500 -2319.5531 -2319.5531 -0.02484912 -0.010386811 -0.027833744 -0.036326804 -2319.5531 0 39600 -2319.5531 -2319.5531 0.0015981007 -0.0014509039 0.0054773403 0.00076786558 -2319.5531 0 39700 -2319.5531 -2319.5531 1.0711315e-06 2.1329132e-06 -4.261796e-07 1.5066608e-06 -2319.5531 0 39800 -2319.5531 -2319.5531 -2.9395137e-08 1.3177294e-07 -1.2472317e-07 -9.5235179e-08 -2319.5531 0 39841 -2319.5531 -2319.5531 1.0475521e-07 2.0184564e-07 1.3233857e-07 -1.9918597e-08 -2319.5531 0 Loop time of 1.4064 on 1 procs for 1003 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.55285791 -2319.55306217 -2319.55306217 Force two-norm initial, final = 0.900092 2.80157e-10 Force max component initial, final = 0.783694 2.17918e-10 Final line search alpha, max atom move = 1 2.17918e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1484 | 1.1484 | 1.1484 | 0.0 | 81.65 Neigh | 0.085464 | 0.085464 | 0.085464 | 0.0 | 6.08 Comm | 0.049858 | 0.049858 | 0.049858 | 0.0 | 3.55 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.07 Other | | 0.1215 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39841 -2319.6163 -2319.6163 -403.32937 93.32518 -368.58349 -934.72979 -2319.6163 0 39900 -2319.6166 -2319.6166 57.797327 80.224605 31.294844 61.872531 -2319.6166 0 40000 -2319.6166 -2319.6166 -4.9060616 -7.6111037 0.97991266 -8.0869939 -2319.6166 0 40100 -2319.6166 -2319.6166 -0.40089314 -0.31283073 -0.50175119 -0.38809751 -2319.6166 0 40200 -2319.6166 -2319.6166 0.27600545 0.17863471 0.26911533 0.38026632 -2319.6166 0 40300 -2319.6166 -2319.6166 -0.0052669041 -0.015311797 0.012116612 -0.012605527 -2319.6166 0 40400 -2319.6166 -2319.6166 5.1551374e-05 9.3755206e-06 -3.4397932e-05 0.00017967653 -2319.6166 0 40405 -2319.6166 -2319.6166 2.1183118e-05 2.5812502e-05 2.0764898e-05 1.6971955e-05 -2319.6166 0 Loop time of 0.853509 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.61631515 -2319.61659043 -2319.61659043 Force two-norm initial, final = 1.12084 6.50031e-08 Force max component initial, final = 1.00917 2.78673e-08 Final line search alpha, max atom move = 1 2.78673e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64622 | 0.64622 | 0.64622 | 0.0 | 75.71 Neigh | 0.10595 | 0.10595 | 0.10595 | 0.0 | 12.41 Comm | 0.032034 | 0.032034 | 0.032034 | 0.0 | 3.75 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.06 Other | | 0.06866 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40405 -2319.6851 -2319.6851 -288.61162 325.63661 -341.67039 -849.80108 -2319.6851 0 40500 -2319.6854 -2319.6854 -2.9956808 -3.7622079 3.531396 -8.7562306 -2319.6854 0 40600 -2319.6854 -2319.6854 2.8433818 -6.6791857 11.545042 3.664289 -2319.6854 0 40700 -2319.6854 -2319.6854 -0.029984041 1.1825541 -1.0362581 -0.23624808 -2319.6854 0 40800 -2319.6854 -2319.6854 -0.020450401 -0.00099397058 -0.030843104 -0.029514128 -2319.6854 0 40875 -2319.6854 -2319.6854 0.035801074 -0.042963073 0.24416391 -0.093797614 -2319.6854 0 Loop time of 0.736044 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.68513408 -2319.6854153 -2319.6854153 Force two-norm initial, final = 1.08546 0.000287536 Force max component initial, final = 0.91745 0.000263597 Final line search alpha, max atom move = 1 0.000263597 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53658 | 0.53658 | 0.53658 | 0.0 | 72.90 Neigh | 0.11297 | 0.11297 | 0.11297 | 0.0 | 15.35 Comm | 0.02866 | 0.02866 | 0.02866 | 0.0 | 3.89 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.06 Other | | 0.05732 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40875 -2319.759 -2319.759 -346.92539 247.50441 -370.72051 -917.56007 -2319.759 0 40900 -2319.7592 -2319.7592 -27.262909 -26.777142 -104.60592 49.594336 -2319.7592 0 41000 -2319.7593 -2319.7593 2.8696259 1.8221747 -1.403688 8.1903911 -2319.7593 0 41100 -2319.7593 -2319.7593 0.5968826 -2.3245196 2.4759424 1.639225 -2319.7593 0 41200 -2319.7593 -2319.7593 0.34404813 0.75754063 -0.0061268019 0.28073055 -2319.7593 0 41300 -2319.7593 -2319.7593 0.029869657 0.035574661 0.056285922 -0.0022516129 -2319.7593 0 41400 -2319.7593 -2319.7593 0.0011016228 0.00064591059 0.0017926387 0.0008663193 -2319.7593 0 41500 -2319.7593 -2319.7593 9.401046e-07 1.0862946e-06 1.1221696e-06 6.1184955e-07 -2319.7593 0 41528 -2319.7593 -2319.7593 -3.1131621e-07 2.3279203e-06 -1.244453e-07 -3.1374236e-06 -2319.7593 0 Loop time of 0.930305 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.75895264 -2319.75927999 -2319.75927999 Force two-norm initial, final = 1.1413 4.30262e-09 Force max component initial, final = 0.990585 3.38713e-09 Final line search alpha, max atom move = 1 3.38713e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74717 | 0.74717 | 0.74717 | 0.0 | 80.31 Neigh | 0.069954 | 0.069954 | 0.069954 | 0.0 | 7.52 Comm | 0.033441 | 0.033441 | 0.033441 | 0.0 | 3.59 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.06 Other | | 0.07899 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41528 -2319.8377 -2319.8377 -369.96768 266.62797 -398.32871 -978.20229 -2319.8377 0 41600 -2319.8381 -2319.8381 -10.395216 6.4575952 -0.62292974 -37.020312 -2319.8381 0 41700 -2319.8381 -2319.8381 0.074094981 2.897516 -1.2878329 -1.3873983 -2319.8381 0 41800 -2319.8381 -2319.8381 -0.71804579 -0.23595563 -1.7704272 -0.14775458 -2319.8381 0 41900 -2319.8381 -2319.8381 -0.085478405 -0.15252506 -0.08164634 -0.022263814 -2319.8381 0 42000 -2319.8381 -2319.8381 -0.00023382914 0.00052707806 -0.00048615852 -0.00074240696 -2319.8381 0 42038 -2319.8381 -2319.8381 -0.001449347 0.0028155317 -0.0050013094 -0.0021622633 -2319.8381 0 Loop time of 0.759362 on 1 procs for 510 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.83769923 -2319.83807203 -2319.83807203 Force two-norm initial, final = 1.21868 6.63798e-06 Force max component initial, final = 1.05603 5.39913e-06 Final line search alpha, max atom move = 1 5.39913e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58509 | 0.58509 | 0.58509 | 0.0 | 77.05 Neigh | 0.083506 | 0.083506 | 0.083506 | 0.0 | 11.00 Comm | 0.02794 | 0.02794 | 0.02794 | 0.0 | 3.68 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.07 Other | | 0.06222 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 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 : 42038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42038 -2319.9213 -2319.9213 -392.395 285.87575 -425.68706 -1037.3737 -2319.9213 0 42100 -2319.9217 -2319.9217 113.06484 135.32741 88.374718 115.49239 -2319.9217 0 42200 -2319.9217 -2319.9217 4.118776 9.6731689 -2.1164476 4.7996068 -2319.9217 0 42296 -2319.9217 -2319.9217 -0.12320578 0.24557052 -0.83074099 0.21555313 -2319.9217 0 Loop time of 0.426394 on 1 procs for 258 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 = -2319.9212632 -2319.92168323 -2319.92168323 Force two-norm initial, final = 1.29449 0.00128405 Force max component initial, final = 1.11988 0.000896799 Final line search alpha, max atom move = 1 0.000896799 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29687 | 0.29687 | 0.29687 | 0.0 | 69.62 Neigh | 0.080518 | 0.080518 | 0.080518 | 0.0 | 18.88 Comm | 0.016845 | 0.016845 | 0.016845 | 0.0 | 3.95 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.06 Other | | 0.03188 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42296 -2320.0096 -2320.0096 -379.66316 388.18001 -453.84477 -1073.3247 -2320.0096 0 42300 -2320.0098 -2320.0098 -49.847395 681.08108 427.80029 -1258.4236 -2320.0098 0 42400 -2320.0101 -2320.0101 -16.121814 -49.756101 3.1931902 -1.8025306 -2320.0101 0 42500 -2320.0101 -2320.0101 -0.6746316 -0.36800836 -0.44707817 -1.2088083 -2320.0101 0 42534 -2320.0101 -2320.0101 -0.51767076 -0.61018375 -0.164321 -0.77850752 -2320.0101 0 Loop time of 0.408894 on 1 procs for 238 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.00961458 -2320.010075 -2320.010075 Force two-norm initial, final = 1.37307 0.00123474 Force max component initial, final = 1.15867 0.000840413 Final line search alpha, max atom move = 1 0.000840413 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27307 | 0.27307 | 0.27307 | 0.0 | 66.78 Neigh | 0.089867 | 0.089867 | 0.089867 | 0.0 | 21.98 Comm | 0.016533 | 0.016533 | 0.016533 | 0.0 | 4.04 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.05 Other | | 0.02914 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 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 : 42534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42534 -2320.1026 -2320.1026 -436.01857 323.6169 -480.41846 -1151.2542 -2320.1026 0 42600 -2320.1031 -2320.1031 31.285495 59.17641 54.019015 -19.338939 -2320.1031 0 42700 -2320.1031 -2320.1031 20.671681 20.957941 -3.4403809 44.497484 -2320.1031 0 42800 -2320.1031 -2320.1031 1.848797 6.3593081 -4.9403338 4.1274168 -2320.1031 0 42900 -2320.1031 -2320.1031 0.060768397 0.72428109 0.32231809 -0.86429399 -2320.1031 0 43000 -2320.1031 -2320.1031 0.055332943 0.052060179 -0.083148186 0.19708684 -2320.1031 0 43100 -2320.1031 -2320.1031 0.063005594 0.047760178 0.10097415 0.040282454 -2320.1031 0 43200 -2320.1031 -2320.1031 0.0080496763 0.016142267 -0.013851509 0.02185827 -2320.1031 0 43300 -2320.1031 -2320.1031 3.5912487e-05 -1.7843041e-05 8.9950755e-05 3.5629748e-05 -2320.1031 0 43400 -2320.1031 -2320.1031 2.6121452e-08 7.2526237e-08 2.5659082e-08 -1.9820962e-08 -2320.1031 0 43411 -2320.1031 -2320.1031 1.4589007e-06 2.7271851e-06 3.3096943e-07 1.3185476e-06 -2320.1031 0 Loop time of 1.26927 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.10257535 -2320.10309423 -2320.10309423 Force two-norm initial, final = 1.4414 3.31601e-09 Force max component initial, final = 1.24276 2.94385e-09 Final line search alpha, max atom move = 1 2.94385e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 79.61 Neigh | 0.10411 | 0.10411 | 0.10411 | 0.0 | 8.20 Comm | 0.046043 | 0.046043 | 0.046043 | 0.0 | 3.63 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.07 Other | | 0.1076 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43411 -2320.2 -2320.2 -455.78963 344.03976 -507.49959 -1203.9091 -2320.2 0 43500 -2320.2005 -2320.2005 -0.7886324 29.568841 -26.763447 -5.1712905 -2320.2005 0 43600 -2320.2005 -2320.2005 -4.8583871 -5.0695719 0.37770801 -9.8832974 -2320.2005 0 43700 -2320.2005 -2320.2005 -0.013731915 -0.08870372 0.03004874 0.017459236 -2320.2005 0 43800 -2320.2005 -2320.2005 -0.018414404 -0.013446589 -0.016279881 -0.025516744 -2320.2005 0 43900 -2320.2005 -2320.2005 -0.00064021385 -0.0014331513 0.00034251044 -0.00083000071 -2320.2005 0 44000 -2320.2005 -2320.2005 -5.7893892e-05 -6.7390091e-05 -0.00036830117 0.00026200959 -2320.2005 0 44100 -2320.2005 -2320.2005 -4.259447e-05 -4.2574677e-06 -7.9734397e-05 -4.3791545e-05 -2320.2005 0 44200 -2320.2005 -2320.2005 1.857705e-07 4.2457816e-07 5.0373321e-07 -3.7099988e-07 -2320.2005 0 44218 -2320.2005 -2320.2005 -3.7260367e-07 -3.7441372e-07 -3.7093136e-07 -3.7246591e-07 -2320.2005 0 Loop time of 1.16156 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.19995387 -2320.2005229 -2320.2005229 Force two-norm initial, final = 1.51091 7.17555e-10 Force max component initial, final = 1.29957 4.04147e-10 Final line search alpha, max atom move = 1 4.04147e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92505 | 0.92505 | 0.92505 | 0.0 | 79.64 Neigh | 0.09527 | 0.09527 | 0.09527 | 0.0 | 8.20 Comm | 0.042033 | 0.042033 | 0.042033 | 0.0 | 3.62 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.06 Other | | 0.09831 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44218 -2320.3016 -2320.3016 -475.21699 364.06157 -534.67317 -1255.0394 -2320.3016 0 44300 -2320.3022 -2320.3022 -31.216442 14.686207 -71.083119 -37.252414 -2320.3022 0 44400 -2320.3022 -2320.3022 1.5229173 2.5131927 1.1456164 0.90994268 -2320.3022 0 44500 -2320.3022 -2320.3022 -0.11648931 -0.70399575 0.23881545 0.11571236 -2320.3022 0 44600 -2320.3022 -2320.3022 -0.19532714 -0.53985791 -0.21337709 0.16725358 -2320.3022 0 44700 -2320.3022 -2320.3022 -0.38333404 -0.75712606 -0.074241066 -0.318635 -2320.3022 0 44800 -2320.3022 -2320.3022 -0.12476981 -0.25317471 -0.0056986232 -0.11543609 -2320.3022 0 44896 -2320.3022 -2320.3022 -0.057446583 -0.037475846 -0.086854379 -0.048009523 -2320.3022 0 Loop time of 0.984017 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.30157315 -2320.30219284 -2320.30219284 Force two-norm initial, final = 1.5788 0.000154594 Force max component initial, final = 1.35472 9.37507e-05 Final line search alpha, max atom move = 1 9.37507e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77635 | 0.77635 | 0.77635 | 0.0 | 78.90 Neigh | 0.088431 | 0.088431 | 0.088431 | 0.0 | 8.99 Comm | 0.035965 | 0.035965 | 0.035965 | 0.0 | 3.65 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.07 Other | | 0.0825 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 96 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44896 -2320.4072 -2320.4072 -493.75727 384.26632 -561.84036 -1303.6978 -2320.4072 0 44900 -2320.4076 -2320.4076 -380.75302 391.13047 339.98771 -1873.3772 -2320.4076 0 45000 -2320.4079 -2320.4079 -27.381726 -32.694234 -19.533033 -29.91791 -2320.4079 0 45100 -2320.4079 -2320.4079 -0.17555709 0.37168888 -1.3978336 0.49947349 -2320.4079 0 45200 -2320.4079 -2320.4079 0.23643481 0.52359047 0.038985536 0.14672841 -2320.4079 0 45300 -2320.4079 -2320.4079 0.12909622 0.0023234915 0.20970249 0.17526267 -2320.4079 0 45400 -2320.4079 -2320.4079 0.053145782 -0.063532628 0.079495832 0.14347414 -2320.4079 0 45500 -2320.4079 -2320.4079 -0.0088625977 -0.0061241333 0.00078064406 -0.021244304 -2320.4079 0 45600 -2320.4079 -2320.4079 -3.0744478e-05 0.0010864682 -0.002770658 0.0015919564 -2320.4079 0 45700 -2320.4079 -2320.4079 2.5986537e-06 2.6847161e-06 1.7378174e-06 3.3734276e-06 -2320.4079 0 45771 -2320.4079 -2320.4079 -2.9644111e-08 -2.1853448e-08 3.3212695e-09 -7.0400156e-08 -2320.4079 0 Loop time of 1.27941 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 = -2320.40724725 -2320.40791732 -2320.40791732 Force two-norm initial, final = 1.64427 9.18474e-11 Force max component initial, final = 1.4072 7.59899e-11 Final line search alpha, max atom move = 1 7.59899e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0009 | 1.0009 | 1.0009 | 0.0 | 78.23 Neigh | 0.12411 | 0.12411 | 0.12411 | 0.0 | 9.70 Comm | 0.047114 | 0.047114 | 0.047114 | 0.0 | 3.68 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.07 Other | | 0.1062 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45771 -2320.5168 -2320.5168 -511.1469 404.77549 -588.71325 -1349.5029 -2320.5168 0 45800 -2320.5174 -2320.5174 -55.587357 -164.00105 -118.20553 115.44451 -2320.5174 0 45900 -2320.5175 -2320.5175 0.17021943 2.4549127 2.6271323 -4.5713867 -2320.5175 0 46000 -2320.5175 -2320.5175 1.862964 2.3634391 1.4939273 1.7315257 -2320.5175 0 46100 -2320.5175 -2320.5175 -0.20376102 0.42454607 0.44161517 -1.4774443 -2320.5175 0 46200 -2320.5175 -2320.5175 0.23926176 0.5177913 0.79804683 -0.59805285 -2320.5175 0 46300 -2320.5175 -2320.5175 -0.13410772 -0.19538851 0.16469698 -0.37163162 -2320.5175 0 46400 -2320.5175 -2320.5175 -0.41356472 -0.75723503 -0.29852934 -0.18492981 -2320.5175 0 46500 -2320.5175 -2320.5175 -0.0029643365 0.014335517 0.038998098 -0.062226624 -2320.5175 0 46600 -2320.5175 -2320.5175 -0.0014865692 0.0075300099 -0.020692305 0.0087025875 -2320.5175 0 46700 -2320.5175 -2320.5175 -0.0046939636 -0.0054863592 0.0015786183 -0.01017415 -2320.5175 0 46800 -2320.5175 -2320.5175 -0.0034993044 -0.00072049794 -0.0050022415 -0.0047751739 -2320.5175 0 46900 -2320.5175 -2320.5175 -1.190861e-07 1.452668e-06 8.7661762e-07 -2.6865439e-06 -2320.5175 0 47000 -2320.5175 -2320.5175 -3.0819015e-08 1.2703149e-08 -6.0963566e-08 -4.4196627e-08 -2320.5175 0 47023 -2320.5175 -2320.5175 2.7508591e-08 8.7225231e-08 -4.6631726e-08 4.1932269e-08 -2320.5175 0 Loop time of 1.767 on 1 procs for 1252 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.51676976 -2320.51748944 -2320.51748944 Force two-norm initial, final = 1.7069 1.33612e-10 Force max component initial, final = 1.4566 9.41432e-11 Final line search alpha, max atom move = 1 9.41432e-11 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4332 | 1.4332 | 1.4332 | 0.0 | 81.11 Neigh | 0.11725 | 0.11725 | 0.11725 | 0.0 | 6.64 Comm | 0.062991 | 0.062991 | 0.062991 | 0.0 | 3.56 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.07 Other | | 0.1522 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 128 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 : 47023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47023 -2320.6299 -2320.6299 -527.46063 425.48522 -615.52165 -1392.3455 -2320.6299 0 47100 -2320.6307 -2320.6307 1.3483185 -7.7643579 6.8938127 4.9155009 -2320.6307 0 47200 -2320.6307 -2320.6307 2.6766206 2.4730114 8.7634165 -3.2065662 -2320.6307 0 47291 -2320.6307 -2320.6307 0.15706242 0.24677979 0.27247735 -0.048069891 -2320.6307 0 Loop time of 0.452556 on 1 procs for 268 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 = -2320.62991253 -2320.6306804 -2320.6306804 Force two-norm initial, final = 1.76663 0.000617313 Force max component initial, final = 1.5028 0.000294085 Final line search alpha, max atom move = 1 0.000294085 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30762 | 0.30762 | 0.30762 | 0.0 | 67.97 Neigh | 0.09384 | 0.09384 | 0.09384 | 0.0 | 20.74 Comm | 0.017772 | 0.017772 | 0.017772 | 0.0 | 3.93 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.06 Other | | 0.03301 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47291 -2320.7464 -2320.7464 -542.37696 446.68509 -641.86792 -1431.9481 -2320.7464 0 47300 -2320.747 -2320.747 -194.05495 -98.225407 -150.51036 -333.42909 -2320.747 0 47400 -2320.7472 -2320.7472 1.564036 -16.48491 20.418037 0.75898138 -2320.7472 0 47500 -2320.7472 -2320.7472 -2.3228155 -0.55830092 -2.5524563 -3.8576893 -2320.7472 0 47600 -2320.7472 -2320.7472 -0.80150005 -1.0098704 -0.77917877 -0.61545099 -2320.7472 0 47700 -2320.7472 -2320.7472 0.10928433 -0.039677284 0.054667161 0.3128631 -2320.7472 0 47800 -2320.7472 -2320.7472 0.048060118 0.11764776 -0.061520337 0.088052933 -2320.7472 0 47900 -2320.7472 -2320.7472 0.00070993218 0.00024362799 0.00094403631 0.00094213225 -2320.7472 0 47927 -2320.7472 -2320.7472 -0.0016442293 -0.00012057585 2.3727243e-06 -0.0048144849 -2320.7472 0 Loop time of 0.92414 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.7464233 -2320.7472379 -2320.7472379 Force two-norm initial, final = 1.82316 5.38602e-06 Force max component initial, final = 1.54549 5.19627e-06 Final line search alpha, max atom move = 1 5.19627e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72853 | 0.72853 | 0.72853 | 0.0 | 78.83 Neigh | 0.084063 | 0.084063 | 0.084063 | 0.0 | 9.10 Comm | 0.033613 | 0.033613 | 0.033613 | 0.0 | 3.64 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.07 Other | | 0.07717 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 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 : 47927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47927 -2320.866 -2320.866 -556.26127 467.64501 -668.53586 -1467.893 -2320.866 0 48000 -2320.8669 -2320.8669 -13.462749 24.516284 -22.686417 -42.218114 -2320.8669 0 48100 -2320.8669 -2320.8669 -1.1437453 -1.7390642 -0.47061369 -1.2215581 -2320.8669 0 48200 -2320.8669 -2320.8669 -0.76023271 -0.9198814 -1.164137 -0.19667976 -2320.8669 0 48276 -2320.8669 -2320.8669 -0.41337934 -0.33729956 -0.55217502 -0.35066345 -2320.8669 0 Loop time of 0.559664 on 1 procs for 349 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 = -2320.8660261 -2320.86688381 -2320.86688381 Force two-norm initial, final = 1.87615 0.00116063 Force max component initial, final = 1.58423 0.000595924 Final line search alpha, max atom move = 1 0.000595924 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40009 | 0.40009 | 0.40009 | 0.0 | 71.49 Neigh | 0.094797 | 0.094797 | 0.094797 | 0.0 | 16.94 Comm | 0.021785 | 0.021785 | 0.021785 | 0.0 | 3.89 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.06 Other | | 0.04259 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48276 -2320.9884 -2320.9884 -568.93137 488.77327 -695.21578 -1500.3516 -2320.9884 0 48300 -2320.9892 -2320.9892 7.5900031 -38.845589 2.4598892 59.155709 -2320.9892 0 48400 -2320.9893 -2320.9893 -13.217396 -47.612392 -48.425096 56.3853 -2320.9893 0 48500 -2320.9893 -2320.9893 -0.48358023 -0.78155923 -0.40591054 -0.2632709 -2320.9893 0 48600 -2320.9893 -2320.9893 0.028504284 0.25492759 -0.069018116 -0.10039662 -2320.9893 0 48606 -2320.9893 -2320.9893 0.051841338 0.19591343 -0.14086743 0.10047802 -2320.9893 0 Loop time of 0.538236 on 1 procs for 330 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.9884163 -2320.98931295 -2320.98931295 Force two-norm initial, final = 1.92574 0.000316449 Force max component initial, final = 1.61921 0.000211422 Final line search alpha, max atom move = 1 0.000211422 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37809 | 0.37809 | 0.37809 | 0.0 | 70.25 Neigh | 0.098514 | 0.098514 | 0.098514 | 0.0 | 18.30 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 3.88 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.06 Other | | 0.04033 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 48606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48606 -2321.1133 -2321.1133 -579.10904 511.0127 -720.58465 -1527.7552 -2321.1133 0 48700 -2321.1142 -2321.1142 3.5629017 6.9066453 6.1201643 -2.3381044 -2321.1142 0 48800 -2321.1142 -2321.1142 0.49855812 2.4829648 2.6063059 -3.5935963 -2321.1142 0 48900 -2321.1142 -2321.1142 -0.13616937 -2.1197986 0.52928506 1.1820054 -2321.1142 0 49000 -2321.1142 -2321.1142 0.0055447959 0.012641439 0.014164348 -0.010171399 -2321.1142 0 49100 -2321.1142 -2321.1142 8.0720785e-06 -4.222662e-05 3.3938981e-05 3.2503875e-05 -2321.1142 0 49154 -2321.1142 -2321.1142 1.1125491e-05 1.0240299e-05 1.0557568e-05 1.2578606e-05 -2321.1142 0 Loop time of 0.821566 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 = -2321.11325535 -2321.11419028 -2321.11419028 Force two-norm initial, final = 1.97047 2.60557e-08 Force max component initial, final = 1.64873 1.35747e-08 Final line search alpha, max atom move = 1 1.35747e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62845 | 0.62845 | 0.62845 | 0.0 | 76.49 Neigh | 0.095152 | 0.095152 | 0.095152 | 0.0 | 11.58 Comm | 0.030611 | 0.030611 | 0.030611 | 0.0 | 3.73 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.06 Other | | 0.06673 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 49154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49154 -2321.2402 -2321.2402 -588.07818 532.78818 -745.85544 -1551.1673 -2321.2402 0 49200 -2321.2411 -2321.2411 -20.711667 -44.288313 -17.97978 0.13309131 -2321.2411 0 49300 -2321.2411 -2321.2411 -4.3508348 -0.20345783 1.6242372 -14.473284 -2321.2411 0 49400 -2321.2411 -2321.2411 -1.733727 -4.0273583 -2.2119902 1.0381674 -2321.2411 0 49500 -2321.2411 -2321.2411 -0.14064407 -0.26173472 -0.048677741 -0.11151973 -2321.2411 0 49600 -2321.2411 -2321.2411 0.00099795962 0.0023461253 0.0021764428 -0.0015286892 -2321.2411 0 49700 -2321.2411 -2321.2411 3.748056e-05 2.0385642e-05 4.1033624e-05 5.1022413e-05 -2321.2411 0 49770 -2321.2411 -2321.2411 -5.2476887e-08 -6.2468831e-08 1.3808376e-08 -1.0877021e-07 -2321.2411 0 Loop time of 0.923846 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.24018366 -2321.24114954 -2321.24114954 Force two-norm initial, final = 2.0111 3.40023e-10 Force max component initial, final = 1.67393 1.1738e-10 Final line search alpha, max atom move = 1 1.1738e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70616 | 0.70616 | 0.70616 | 0.0 | 76.44 Neigh | 0.1078 | 0.1078 | 0.1078 | 0.0 | 11.67 Comm | 0.03426 | 0.03426 | 0.03426 | 0.0 | 3.71 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.06 Other | | 0.07491 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49770 -2321.3688 -2321.3688 -595.11153 555.00688 -770.8144 -1569.5271 -2321.3688 0 49800 -2321.3697 -2321.3697 -24.86454 -41.961264 5.1320789 -37.764434 -2321.3697 0 49900 -2321.3698 -2321.3698 -2.1827429 19.270984 16.276221 -42.095433 -2321.3698 0 50000 -2321.3698 -2321.3698 0.64606001 1.6842723 0.017467449 0.23644033 -2321.3698 0 50100 -2321.3698 -2321.3698 0.050299008 0.032608359 0.046328445 0.071960219 -2321.3698 0 50200 -2321.3698 -2321.3698 0.0040738485 -0.027052155 0.060910925 -0.021637224 -2321.3698 0 50236 -2321.3698 -2321.3698 0.0013495764 0.0056258894 0.0029238241 -0.0045009841 -2321.3698 0 Loop time of 0.734302 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 = -2321.36879906 -2321.36979095 -2321.36979095 Force two-norm initial, final = 2.04698 1.22281e-05 Force max component initial, final = 1.69368 6.07057e-06 Final line search alpha, max atom move = 1 6.07057e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53381 | 0.53381 | 0.53381 | 0.0 | 72.70 Neigh | 0.1147 | 0.1147 | 0.1147 | 0.0 | 15.62 Comm | 0.028489 | 0.028489 | 0.028489 | 0.0 | 3.88 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.06 Other | | 0.05677 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50236 -2321.4987 -2321.4987 -600.10962 577.47278 -795.24956 -1582.5521 -2321.4987 0 50300 -2321.4997 -2321.4997 15.435629 52.795142 3.6467993 -10.135054 -2321.4997 0 50400 -2321.4997 -2321.4997 2.3084453 -2.4205859 3.3129237 6.0329981 -2321.4997 0 50500 -2321.4997 -2321.4997 0.3691416 0.75602102 -0.4369045 0.78830828 -2321.4997 0 50600 -2321.4997 -2321.4997 1.6398144 2.5532412 1.4561183 0.91008369 -2321.4997 0 50700 -2321.4997 -2321.4997 -0.12429076 -0.18201749 -0.061883149 -0.12897163 -2321.4997 0 50800 -2321.4997 -2321.4997 -0.0017588204 -0.0049809685 -0.0020107876 0.0017152949 -2321.4997 0 50900 -2321.4997 -2321.4997 -5.620667e-05 -0.0019502759 0.00062335604 0.0011582998 -2321.4997 0 51000 -2321.4997 -2321.4997 6.8701823e-06 7.2117483e-06 6.9356016e-06 6.4631969e-06 -2321.4997 0 51035 -2321.4997 -2321.4997 -3.2739415e-07 -1.5826283e-06 2.3077008e-06 -1.7072549e-06 -2321.4997 0 Loop time of 1.1874 on 1 procs for 799 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.49866767 -2321.49967934 -2321.49967934 Force two-norm initial, final = 2.07774 3.54755e-09 Force max component initial, final = 1.70768 2.49011e-09 Final line search alpha, max atom move = 1 2.49011e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91592 | 0.91592 | 0.91592 | 0.0 | 77.14 Neigh | 0.12902 | 0.12902 | 0.12902 | 0.0 | 10.87 Comm | 0.044158 | 0.044158 | 0.044158 | 0.0 | 3.72 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.07 Other | | 0.09734 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51035 -2321.6295 -2321.6295 -742.49181 525.04428 -826.90156 -1925.6181 -2321.6295 0 51100 -2321.6306 -2321.6306 116.00869 49.881261 104.51882 193.62599 -2321.6306 0 51200 -2321.6306 -2321.6306 23.396981 55.455989 15.337239 -0.60228673 -2321.6306 0 51300 -2321.6306 -2321.6306 0.099456126 1.0996604 -1.6036218 0.80232973 -2321.6306 0 51400 -2321.6306 -2321.6306 0.0012162529 0.0076180097 0.0044026144 -0.0083718656 -2321.6306 0 51500 -2321.6306 -2321.6306 0.0010086976 0.0049889586 -0.017986787 0.016023922 -2321.6306 0 51592 -2321.6306 -2321.6306 0.00020037203 -0.0012574241 5.6363329e-05 0.0018021769 -2321.6306 0 Loop time of 0.855824 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.62947532 -2321.63061843 -2321.63061843 Force two-norm initial, final = 2.39194 2.38303e-06 Force max component initial, final = 2.07779 1.94462e-06 Final line search alpha, max atom move = 1 1.94462e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6396 | 0.6396 | 0.6396 | 0.0 | 74.74 Neigh | 0.11552 | 0.11552 | 0.11552 | 0.0 | 13.50 Comm | 0.032356 | 0.032356 | 0.032356 | 0.0 | 3.78 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.06 Other | | 0.06773 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51592 -2321.7609 -2321.7609 -604.39524 623.77131 -843.04893 -1593.9081 -2321.7609 0 51600 -2321.7616 -2321.7616 66.70121 78.420195 85.08495 36.598486 -2321.7616 0 51700 -2321.762 -2321.762 -53.631024 -103.72415 -115.39354 58.224612 -2321.762 0 51800 -2321.762 -2321.762 0.47409233 0.020787187 1.064985 0.33650478 -2321.762 0 51900 -2321.762 -2321.762 -1.277135 1.7061916 -4.7135037 -0.82409289 -2321.762 0 52000 -2321.762 -2321.762 0.049781763 0.014259236 0.070762889 0.064323165 -2321.762 0 52070 -2321.762 -2321.762 -0.0007089574 -0.0048837105 -0.0064937432 0.0092505816 -2321.762 0 Loop time of 0.721427 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.76092709 -2321.76195818 -2321.76195818 Force two-norm initial, final = 2.1258 1.33068e-05 Force max component initial, final = 1.71979 9.98127e-06 Final line search alpha, max atom move = 1 9.98127e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5475 | 0.5475 | 0.5475 | 0.0 | 75.89 Neigh | 0.088229 | 0.088229 | 0.088229 | 0.0 | 12.23 Comm | 0.027108 | 0.027108 | 0.027108 | 0.0 | 3.76 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.06 Other | | 0.05802 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 52070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52070 -2321.892 -2321.892 -602.31169 646.88314 -865.45262 -1588.3656 -2321.892 0 52100 -2321.8929 -2321.8929 185.5539 210.1869 45.711905 300.76289 -2321.8929 0 52200 -2321.893 -2321.893 0.15153488 1.1423004 2.1088203 -2.7965161 -2321.893 0 52300 -2321.893 -2321.893 -1.3130973 -1.478234 -1.1185983 -1.3424596 -2321.893 0 52400 -2321.893 -2321.893 -0.24019379 -1.1107403 -0.82518197 1.2153409 -2321.893 0 52500 -2321.893 -2321.893 -0.75624196 0.27986838 -0.80910049 -1.7394938 -2321.893 0 52600 -2321.893 -2321.893 -0.17372343 -0.16546804 -0.28419426 -0.071507991 -2321.893 0 52700 -2321.893 -2321.893 -0.00083178175 -6.6879219e-06 -0.0010551977 -0.0014334596 -2321.893 0 52800 -2321.893 -2321.893 1.2858789e-06 0.00010406449 5.5845562e-05 -0.00015605241 -2321.893 0 52839 -2321.893 -2321.893 1.5429657e-07 4.7447183e-07 1.1142757e-06 -1.1258579e-06 -2321.893 0 Loop time of 1.12474 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.89198253 -2321.8930104 -2321.8930104 Force two-norm initial, final = 2.13908 1.84498e-09 Force max component initial, final = 1.71375 1.21474e-09 Final line search alpha, max atom move = 1 1.21474e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8828 | 0.8828 | 0.8828 | 0.0 | 78.49 Neigh | 0.10653 | 0.10653 | 0.10653 | 0.0 | 9.47 Comm | 0.04117 | 0.04117 | 0.04117 | 0.0 | 3.66 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.06 Other | | 0.09334 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52839 -2322.0222 -2322.0222 -597.5137 670.16234 -886.96122 -1575.7422 -2322.0222 0 52900 -2322.0231 -2322.0231 -98.32526 -54.337197 -173.52897 -67.109612 -2322.0231 0 53000 -2322.0232 -2322.0232 -1.3104457 0.24778183 -2.9445844 -1.2345346 -2322.0232 0 53100 -2322.0232 -2322.0232 -0.37772675 -0.23891782 -0.26984373 -0.6244187 -2322.0232 0 53194 -2322.0232 -2322.0232 -0.0029308012 -1.2047909 0.16454154 1.031457 -2322.0232 0 Loop time of 0.587381 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.02216503 -2322.0231808 -2322.0231808 Force two-norm initial, final = 2.14585 0.00191801 Force max component initial, final = 1.70007 0.00129976 Final line search alpha, max atom move = 1 0.00129976 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40826 | 0.40826 | 0.40826 | 0.0 | 69.51 Neigh | 0.11178 | 0.11178 | 0.11178 | 0.0 | 19.03 Comm | 0.023404 | 0.023404 | 0.023404 | 0.0 | 3.98 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.06 Other | | 0.04355 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53194 -2322.1508 -2322.1508 -589.82455 692.35169 -907.31855 -1554.5068 -2322.1508 0 53200 -2322.1515 -2322.1515 -320.93965 -273.14867 -499.06036 -190.60992 -2322.1515 0 53300 -2322.1518 -2322.1518 14.020432 4.0115911 24.004706 14.044998 -2322.1518 0 53400 -2322.1518 -2322.1518 -0.51678947 4.1205507 3.5666028 -9.237522 -2322.1518 0 53500 -2322.1518 -2322.1518 0.33317041 -1.1139999 1.1643747 0.9491365 -2322.1518 0 53600 -2322.1518 -2322.1518 -0.093885223 -0.094844987 -0.056896054 -0.12991463 -2322.1518 0 53700 -2322.1518 -2322.1518 -0.051911097 -0.016724001 -0.05606776 -0.082941531 -2322.1518 0 53800 -2322.1518 -2322.1518 -0.029027564 -0.014304853 -0.023927181 -0.048850657 -2322.1518 0 53900 -2322.1518 -2322.1518 0.10435393 0.092231761 0.12280649 0.09802353 -2322.1518 0 54000 -2322.1518 -2322.1518 3.8106436e-05 0.00041067972 -0.00017961677 -0.00011674364 -2322.1518 0 54100 -2322.1518 -2322.1518 -0.00011703061 -0.00011258792 -0.00010527848 -0.00013322543 -2322.1518 0 54165 -2322.1518 -2322.1518 2.0365249e-07 -6.3087225e-08 1.2716384e-07 5.4688085e-07 -2322.1518 0 Loop time of 1.37919 on 1 procs for 971 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.1508378 -2322.15183238 -2322.15183238 Force two-norm initial, final = 2.14441 8.59075e-10 Force max component initial, final = 1.6771 5.90015e-10 Final line search alpha, max atom move = 1 5.90015e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1138 | 1.1138 | 1.1138 | 0.0 | 80.76 Neigh | 0.096982 | 0.096982 | 0.096982 | 0.0 | 7.03 Comm | 0.049406 | 0.049406 | 0.049406 | 0.0 | 3.58 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.07 Other | | 0.1178 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54165 -2322.2773 -2322.2773 -579.05518 717.02981 -926.90161 -1527.2937 -2322.2773 0 54200 -2322.2782 -2322.2782 -196.11354 14.873421 -236.26358 -366.95046 -2322.2782 0 54300 -2322.2783 -2322.2783 -1.9686991 -2.6131434 -1.982568 -1.3103857 -2322.2783 0 54400 -2322.2783 -2322.2783 4.7061547 1.4702815 7.0071952 5.6409874 -2322.2783 0 54500 -2322.2783 -2322.2783 -0.3955863 -0.21775375 -0.43549662 -0.53350853 -2322.2783 0 54600 -2322.2783 -2322.2783 0.003966956 0.0048111048 0.0041733405 0.0029164227 -2322.2783 0 54700 -2322.2783 -2322.2783 8.8213133e-06 -2.8781907e-05 2.4141319e-05 3.1104529e-05 -2322.2783 0 54733 -2322.2783 -2322.2783 -1.240896e-05 -7.038912e-06 -9.1317346e-06 -2.1056233e-05 -2322.2783 0 Loop time of 0.831939 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.27732179 -2322.27828506 -2322.27828506 Force two-norm initial, final = 2.1386 3.09858e-08 Force max component initial, final = 1.64768 2.27162e-08 Final line search alpha, max atom move = 1 2.27162e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65229 | 0.65229 | 0.65229 | 0.0 | 78.41 Neigh | 0.079655 | 0.079655 | 0.079655 | 0.0 | 9.57 Comm | 0.030293 | 0.030293 | 0.030293 | 0.0 | 3.64 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.07 Other | | 0.06898 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 54733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54733 -2322.4009 -2322.4009 -565.02983 740.52197 -945.08732 -1490.5241 -2322.4009 0 54800 -2322.4018 -2322.4018 -9.9519682 -149.56187 42.678004 77.027962 -2322.4018 0 54900 -2322.4018 -2322.4018 -0.42471016 0.028572634 -1.4782408 0.17553767 -2322.4018 0 55000 -2322.4018 -2322.4018 -0.4476318 1.6826794 -3.0223362 -0.0032386719 -2322.4018 0 55100 -2322.4018 -2322.4018 -0.15307701 -0.17545738 -0.084975 -0.19879867 -2322.4018 0 55200 -2322.4018 -2322.4018 -0.0030457024 -0.0015788463 -0.00075551629 -0.0068027446 -2322.4018 0 55300 -2322.4018 -2322.4018 -0.00065672808 -0.000480146 -0.00095162766 -0.00053841059 -2322.4018 0 55354 -2322.4018 -2322.4018 -9.033084e-07 -1.3304092e-06 -7.047208e-07 -6.7479517e-07 -2322.4018 0 Loop time of 0.906239 on 1 procs for 621 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.40089335 -2322.40181584 -2322.40181584 Force two-norm initial, final = 2.12411 3.14685e-09 Force max component initial, final = 1.60796 1.43513e-09 Final line search alpha, max atom move = 1 1.43513e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71622 | 0.71622 | 0.71622 | 0.0 | 79.03 Neigh | 0.08057 | 0.08057 | 0.08057 | 0.0 | 8.89 Comm | 0.03299 | 0.03299 | 0.03299 | 0.0 | 3.64 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.07 Other | | 0.07574 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 55354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55354 -2322.5208 -2322.5208 -547.56856 763.96913 -961.91309 -1444.7617 -2322.5208 0 55400 -2322.5216 -2322.5216 -18.738647 -8.8604773 -9.7347918 -37.620671 -2322.5216 0 55500 -2322.5217 -2322.5217 5.2364557 34.819027 -30.949167 11.839507 -2322.5217 0 55600 -2322.5217 -2322.5217 0.099064224 1.3126227 -2.3816533 1.3662233 -2322.5217 0 55700 -2322.5217 -2322.5217 -0.38666791 -0.25540197 -0.5325538 -0.37204797 -2322.5217 0 55800 -2322.5217 -2322.5217 -0.0011672813 0.022223526 -0.015954036 -0.0097713336 -2322.5217 0 55805 -2322.5217 -2322.5217 -0.0075102043 -0.0076957163 -0.0064156829 -0.0084192139 -2322.5217 0 Loop time of 0.684728 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.52078752 -2322.52165962 -2322.52165962 Force two-norm initial, final = 2.10217 1.59669e-05 Force max component initial, final = 1.55854 9.08233e-06 Final line search alpha, max atom move = 1 9.08233e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51975 | 0.51975 | 0.51975 | 0.0 | 75.91 Neigh | 0.08298 | 0.08298 | 0.08298 | 0.0 | 12.12 Comm | 0.025801 | 0.025801 | 0.025801 | 0.0 | 3.77 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.07 Other | | 0.05564 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 55805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55805 -2322.6363 -2322.6363 -561.51365 705.21261 -994.89255 -1394.861 -2322.6363 0 55900 -2322.6371 -2322.6371 59.816725 39.941751 13.567915 125.94051 -2322.6371 0 56000 -2322.6371 -2322.6371 -2.0929488 3.629652 -6.4666567 -3.4418418 -2322.6371 0 56100 -2322.6371 -2322.6371 -0.1692668 -1.1610349 2.1361151 -1.4828807 -2322.6371 0 56200 -2322.6371 -2322.6371 0.38487742 0.8247081 0.075301752 0.25462242 -2322.6371 0 56300 -2322.6371 -2322.6371 0.23484472 -0.12941216 0.046965794 0.78698052 -2322.6371 0 56400 -2322.6371 -2322.6371 0.062775005 0.158137 0.12143855 -0.091250541 -2322.6371 0 56500 -2322.6371 -2322.6371 -0.063640368 -0.079653982 -0.22218127 0.11091415 -2322.6371 0 56600 -2322.6371 -2322.6371 3.1518661e-05 -0.00010369626 0.00018738527 1.0866974e-05 -2322.6371 0 56687 -2322.6371 -2322.6371 1.13989e-06 -3.8545426e-06 8.2670738e-06 -9.9286105e-07 -2322.6371 0 Loop time of 1.31099 on 1 procs for 882 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.63629281 -2322.63710859 -2322.63710859 Force two-norm initial, final = 2.05261 1.09956e-08 Force max component initial, final = 1.50466 8.9178e-09 Final line search alpha, max atom move = 1 8.9178e-09 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0124 | 1.0124 | 1.0124 | 0.0 | 77.22 Neigh | 0.14023 | 0.14023 | 0.14023 | 0.0 | 10.70 Comm | 0.048825 | 0.048825 | 0.048825 | 0.0 | 3.72 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.06 Other | | 0.1085 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 152 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 : 56687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56687 -2322.7465 -2322.7465 -501.97041 809.83397 -991.19369 -1324.5515 -2322.7465 0 56700 -2322.7472 -2322.7472 4.7200258 -27.594336 -11.055363 52.809776 -2322.7472 0 56800 -2322.7473 -2322.7473 -3.9369236 -5.0925654 -3.4287543 -3.2894511 -2322.7473 0 56900 -2322.7473 -2322.7473 0.12142483 -0.81074256 -1.2156731 2.3906901 -2322.7473 0 56966 -2322.7473 -2322.7473 -0.011295365 -0.023454454 -0.068297985 0.057866345 -2322.7473 0 Loop time of 0.474266 on 1 procs for 279 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 = -2322.74654138 -2322.74728594 -2322.74728594 Force two-norm initial, final = 2.03599 0.000178354 Force max component initial, final = 1.42877 7.36719e-05 Final line search alpha, max atom move = 1 7.36719e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32092 | 0.32092 | 0.32092 | 0.0 | 67.67 Neigh | 0.099372 | 0.099372 | 0.099372 | 0.0 | 20.95 Comm | 0.019182 | 0.019182 | 0.019182 | 0.0 | 4.04 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.05 Other | | 0.03449 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56966 -2322.8506 -2322.8506 -473.23486 832.60707 -1003.1918 -1249.1198 -2322.8506 0 57000 -2322.8512 -2322.8512 15.113353 -102.09626 105.42839 42.007936 -2322.8512 0 57100 -2322.8513 -2322.8513 2.9301934 2.4442718 4.0748459 2.2714624 -2322.8513 0 57200 -2322.8513 -2322.8513 0.52159214 0.78475488 0.5240892 0.25593234 -2322.8513 0 57300 -2322.8513 -2322.8513 0.85932298 0.55620104 1.644054 0.37771388 -2322.8513 0 57344 -2322.8513 -2322.8513 0.18245693 0.06806427 0.080432317 0.3988742 -2322.8513 0 Loop time of 0.588855 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.85058199 -2322.85125126 -2322.85125126 Force two-norm initial, final = 1.99223 0.000446608 Force max component initial, final = 1.34736 0.000430249 Final line search alpha, max atom move = 1 0.000430249 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43732 | 0.43732 | 0.43732 | 0.0 | 74.27 Neigh | 0.081384 | 0.081384 | 0.081384 | 0.0 | 13.82 Comm | 0.022491 | 0.022491 | 0.022491 | 0.0 | 3.82 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.06 Other | | 0.04722 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 57344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57344 -2322.9475 -2322.9475 -440.25671 855.06655 -1013.0613 -1162.7754 -2322.9475 0 57400 -2322.9481 -2322.9481 -3.7154514 -23.866719 22.653134 -9.9327691 -2322.9481 0 57500 -2322.9481 -2322.9481 -13.06316 -14.939923 -17.823467 -6.4260896 -2322.9481 0 57600 -2322.9481 -2322.9481 -1.1009145 -0.63717997 -0.58116863 -2.084395 -2322.9481 0 57700 -2322.9481 -2322.9481 0.32355815 0.30336511 0.35310761 0.31420173 -2322.9481 0 57791 -2322.9481 -2322.9481 -0.25257541 -0.40805602 -0.33669068 -0.012979514 -2322.9481 0 Loop time of 0.670376 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 = -2322.94750969 -2322.94809771 -2322.94809771 Force two-norm initial, final = 1.94182 0.000574852 Force max component initial, final = 1.25419 0.000440108 Final line search alpha, max atom move = 1 0.000440108 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5157 | 0.5157 | 0.5157 | 0.0 | 76.93 Neigh | 0.073858 | 0.073858 | 0.073858 | 0.0 | 11.02 Comm | 0.024973 | 0.024973 | 0.024973 | 0.0 | 3.73 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.06 Other | | 0.05535 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 57791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57791 -2323.0364 -2323.0364 -403.76891 876.39897 -1021.446 -1066.2597 -2323.0364 0 57800 -2323.0368 -2323.0368 65.167573 62.555366 165.72983 -32.782481 -2323.0368 0 57900 -2323.0369 -2323.0369 0.48371751 8.487387 -7.7825318 0.7462973 -2323.0369 0 58000 -2323.0369 -2323.0369 -2.0959533 2.2211145 -9.1546774 0.64570309 -2323.0369 0 58100 -2323.0369 -2323.0369 -0.047128671 0.12659089 -0.14543039 -0.12254651 -2323.0369 0 58158 -2323.0369 -2323.0369 -0.26875117 -0.33946667 -0.31796338 -0.14882346 -2323.0369 0 Loop time of 0.584124 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.03639235 -2323.03689525 -2323.03689525 Force two-norm initial, final = 1.88648 0.000533125 Force max component initial, final = 1.15006 0.000366122 Final line search alpha, max atom move = 1 0.000366122 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42137 | 0.42137 | 0.42137 | 0.0 | 72.14 Neigh | 0.094352 | 0.094352 | 0.094352 | 0.0 | 16.15 Comm | 0.022647 | 0.022647 | 0.022647 | 0.0 | 3.88 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.06 Other | | 0.04531 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58158 -2323.1163 -2323.1163 -362.65378 897.57227 -1027.2111 -958.32247 -2323.1163 0 58200 -2323.1167 -2323.1167 -18.952303 -76.209713 51.177396 -31.824592 -2323.1167 0 58300 -2323.1167 -2323.1167 -0.90723051 3.7632244 3.9187016 -10.403617 -2323.1167 0 58400 -2323.1167 -2323.1167 -0.15694468 -0.095147471 -0.29686893 -0.07881765 -2323.1167 0 58500 -2323.1167 -2323.1167 -0.00040646733 -0.055373071 0.054014989 0.00013867964 -2323.1167 0 58600 -2323.1167 -2323.1167 0.002857201 0.0013046538 0.001831996 0.0054349533 -2323.1167 0 58700 -2323.1167 -2323.1167 0.00044524752 0.0010312065 0.0012956684 -0.00099113234 -2323.1167 0 58800 -2323.1167 -2323.1167 0.0017519008 0.0011648763 0.0028600466 0.0012307793 -2323.1167 0 58853 -2323.1167 -2323.1167 -0.00015096487 -7.9059907e-05 -0.00022553494 -0.00014829978 -2323.1167 0 Loop time of 0.996976 on 1 procs for 695 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.11628164 -2323.11669794 -2323.11669794 Force two-norm initial, final = 1.82681 3.43918e-07 Force max component initial, final = 1.10792 2.43259e-07 Final line search alpha, max atom move = 1 2.43259e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79733 | 0.79733 | 0.79733 | 0.0 | 79.98 Neigh | 0.077443 | 0.077443 | 0.077443 | 0.0 | 7.77 Comm | 0.03615 | 0.03615 | 0.03615 | 0.0 | 3.63 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.07 Other | | 0.08523 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 58853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58853 -2323.1862 -2323.1862 -317.01191 918.15529 -1030.3698 -838.8212 -2323.1862 0 58900 -2323.1865 -2323.1865 -54.324309 14.793357 -81.097351 -96.668932 -2323.1865 0 59000 -2323.1866 -2323.1866 1.03628 -0.88069626 22.109567 -18.120031 -2323.1866 0 59100 -2323.1866 -2323.1866 -0.26478545 -0.21220112 -0.050768895 -0.53138633 -2323.1866 0 59200 -2323.1866 -2323.1866 0.34031665 -0.12996332 0.54169136 0.6092219 -2323.1866 0 59262 -2323.1866 -2323.1866 0.026583931 0.013028862 0.02235127 0.044371661 -2323.1866 0 Loop time of 0.631068 on 1 procs for 409 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.18622173 -2323.18655272 -2323.18655272 Force two-norm initial, final = 1.76468 6.12287e-05 Force max component initial, final = 1.1113 4.78571e-05 Final line search alpha, max atom move = 1 4.78571e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46941 | 0.46941 | 0.46941 | 0.0 | 74.38 Neigh | 0.086637 | 0.086637 | 0.086637 | 0.0 | 13.73 Comm | 0.02395 | 0.02395 | 0.02395 | 0.0 | 3.80 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.06 Other | | 0.05061 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59262 -2323.2453 -2323.2453 -267.3777 937.37945 -1031.4025 -708.11005 -2323.2453 0 59300 -2323.2455 -2323.2455 8.3741779 9.106736 8.295556 7.7202418 -2323.2455 0 59400 -2323.2455 -2323.2455 3.0105613 2.2503622 3.9761684 2.8051533 -2323.2455 0 59500 -2323.2455 -2323.2455 -1.1156114 -0.29193631 -2.3584989 -0.69639905 -2323.2455 0 59516 -2323.2455 -2323.2455 -0.17398844 0.55623069 -0.48062532 -0.5975707 -2323.2455 0 Loop time of 0.406242 on 1 procs for 254 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 = -2323.24525924 -2323.2455095 -2323.2455095 Force two-norm initial, final = 1.70289 0.00131033 Force max component initial, final = 1.11239 0.000644499 Final line search alpha, max atom move = 1 0.000644499 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2921 | 0.2921 | 0.2921 | 0.0 | 71.90 Neigh | 0.06644 | 0.06644 | 0.06644 | 0.0 | 16.35 Comm | 0.01592 | 0.01592 | 0.01592 | 0.0 | 3.92 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.06 Other | | 0.0315 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59516 -2323.2925 -2323.2925 -213.79201 955.92154 -1030.4448 -566.85281 -2323.2925 0 59600 -2323.2926 -2323.2926 2.7656429 -36.396577 -10.404695 55.098201 -2323.2926 0 59700 -2323.2926 -2323.2926 -2.7312066 -0.48725494 -3.9148145 -3.7915503 -2323.2926 0 59800 -2323.2926 -2323.2926 0.067972589 0.19051106 0.23593845 -0.22253174 -2323.2926 0 59900 -2323.2926 -2323.2926 -0.0034342463 0.022702858 0.068036218 -0.10104182 -2323.2926 0 60000 -2323.2926 -2323.2926 3.2595496e-06 -2.9125453e-06 1.4043907e-05 -1.352713e-06 -2323.2926 0 60100 -2323.2926 -2323.2926 1.5606175e-06 1.2808993e-06 2.3287413e-06 1.072212e-06 -2323.2926 0 60200 -2323.2926 -2323.2926 -1.8514842e-08 3.886465e-08 -1.2876812e-07 3.4358945e-08 -2323.2926 0 60211 -2323.2926 -2323.2926 -6.1961712e-08 -3.1778967e-08 -1.4330062e-07 -1.0805549e-08 -2323.2926 0 Loop time of 1.00038 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 = -2323.29245478 -2323.29263254 -2323.29263254 Force two-norm initial, final = 1.64568 1.82051e-10 Force max component initial, final = 1.11134 1.54556e-10 Final line search alpha, max atom move = 1 1.54556e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79756 | 0.79756 | 0.79756 | 0.0 | 79.73 Neigh | 0.080884 | 0.080884 | 0.080884 | 0.0 | 8.09 Comm | 0.036301 | 0.036301 | 0.036301 | 0.0 | 3.63 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.06 Other | | 0.08486 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 60211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60211 -2323.3269 -2323.3269 -155.75824 971.94602 -1025.8938 -413.32696 -2323.3269 0 60300 -2323.327 -2323.327 2.3089366 3.4313345 1.211957 2.2835182 -2323.327 0 60400 -2323.327 -2323.327 0.38197054 0.086134778 -0.028261677 1.0880385 -2323.327 0 60500 -2323.327 -2323.327 0.022151099 0.024644562 0.051459694 -0.0096509589 -2323.327 0 60600 -2323.327 -2323.327 1.2796701e-05 0.00034413688 -0.0003190813 1.3334529e-05 -2323.327 0 60636 -2323.327 -2323.327 1.0249555e-06 7.2916377e-06 3.3126282e-06 -7.5293994e-06 -2323.327 0 Loop time of 0.609475 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.32689492 -2323.32701275 -2323.32701275 Force two-norm initial, final = 1.5941 1.59834e-08 Force max component initial, final = 1.10642 8.12045e-09 Final line search alpha, max atom move = 1 8.12045e-09 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4885 | 0.4885 | 0.4885 | 0.0 | 80.15 Neigh | 0.046164 | 0.046164 | 0.046164 | 0.0 | 7.57 Comm | 0.022031 | 0.022031 | 0.022031 | 0.0 | 3.61 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.07 Other | | 0.05228 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 60636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60636 -2323.3477 -2323.3477 -93.990156 986.92299 -1019.1715 -249.72197 -2323.3477 0 60700 -2323.3478 -2323.3478 5.0530273 7.0115599 5.2008947 2.9466273 -2323.3478 0 60800 -2323.3478 -2323.3478 0.19346363 0.11108989 0.49712881 -0.027827819 -2323.3478 0 60900 -2323.3478 -2323.3478 0.13205817 0.012740997 0.17182207 0.21161145 -2323.3478 0 61000 -2323.3478 -2323.3478 -0.00012893378 0.0033038904 0.0027893876 -0.0064800794 -2323.3478 0 61065 -2323.3478 -2323.3478 4.2288014e-08 2.8346716e-07 -1.9121282e-07 3.4609699e-08 -2323.3478 0 Loop time of 0.605757 on 1 procs for 429 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.34770697 -2323.34778118 -2323.34778118 Force two-norm initial, final = 1.55587 2.24813e-09 Force max component initial, final = 1.09916 4.3234e-10 Final line search alpha, max atom move = 1 4.3234e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49271 | 0.49271 | 0.49271 | 0.0 | 81.34 Neigh | 0.038398 | 0.038398 | 0.038398 | 0.0 | 6.34 Comm | 0.021703 | 0.021703 | 0.021703 | 0.0 | 3.58 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.07 Other | | 0.05245 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 61065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61065 -2323.3541 -2323.3541 -28.535113 1000.0872 -1009.7599 -75.932613 -2323.3541 0 61100 -2323.3541 -2323.3541 1.9334586 2.0108765 1.4544434 2.3350559 -2323.3541 0 61200 -2323.3541 -2323.3541 -0.044441307 -0.33249814 -0.037919297 0.23709351 -2323.3541 0 61300 -2323.3541 -2323.3541 0.027234539 -0.010436639 0.026673211 0.065467047 -2323.3541 0 61400 -2323.3541 -2323.3541 0.0004521487 -0.0011934403 0.0012165652 0.0013333212 -2323.3541 0 61476 -2323.3541 -2323.3541 2.094432e-06 -7.1780491e-05 8.3151428e-05 -5.0876412e-06 -2323.3541 0 Loop time of 0.547692 on 1 procs for 411 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 = -2323.35407148 -2323.35412286 -2323.35412286 Force two-norm initial, final = 1.53513 1.19216e-07 Force max component initial, final = 1.08901 8.96811e-08 Final line search alpha, max atom move = 1 8.96811e-08 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4731 | 0.4731 | 0.4731 | 0.0 | 86.38 Neigh | 0.0054638 | 0.0054638 | 0.0054638 | 0.0 | 1.00 Comm | 0.01863 | 0.01863 | 0.01863 | 0.0 | 3.40 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.07 Other | | 0.05001 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 61476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61476 -2323.3466 -2323.3466 34.068849 -999.85967 1011.5617 90.504553 -2323.3466 0 61500 -2323.3467 -2323.3467 -2.0131514 -6.7908105 -20.432333 21.18369 -2323.3467 0 61600 -2323.3467 -2323.3467 0.031802662 0.03391734 0.043162266 0.01832838 -2323.3467 0 61678 -2323.3467 -2323.3467 1.7994502e-05 -0.00045421805 0.0010781832 -0.00056998168 -2323.3467 0 Loop time of 0.293669 on 1 procs for 202 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 = -2323.34662612 -2323.34667846 -2323.34667846 Force two-norm initial, final = 1.53734 1.55015e-06 Force max component initial, final = 1.09095 1.16275e-06 Final line search alpha, max atom move = 1 1.16275e-06 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23224 | 0.23224 | 0.23224 | 0.0 | 79.08 Neigh | 0.025557 | 0.025557 | 0.025557 | 0.0 | 8.70 Comm | 0.010775 | 0.010775 | 0.010775 | 0.0 | 3.67 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.07 Other | | 0.02485 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61678 -2323.3248 -2323.3248 99.445531 -988.19928 1022.5685 263.96733 -2323.3248 0 61700 -2323.3249 -2323.3249 -44.6128 -88.878566 -17.033327 -27.926508 -2323.3249 0 61800 -2323.3249 -2323.3249 1.5947336 -3.7341673 6.115042 2.403326 -2323.3249 0 61900 -2323.3249 -2323.3249 -0.38769843 -0.91683249 0.61462355 -0.86088635 -2323.3249 0 61968 -2323.3249 -2323.3249 -0.11375628 -0.1050979 -0.44096714 0.2047962 -2323.3249 0 Loop time of 0.441493 on 1 procs for 290 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.32480025 -2323.32487732 -2323.32487732 Force two-norm initial, final = 1.56239 0.000610903 Force max component initial, final = 1.10282 0.000475556 Final line search alpha, max atom move = 1 0.000475556 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33409 | 0.33409 | 0.33409 | 0.0 | 75.67 Neigh | 0.05475 | 0.05475 | 0.05475 | 0.0 | 12.40 Comm | 0.016674 | 0.016674 | 0.016674 | 0.0 | 3.78 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.06 Other | | 0.03565 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61968 -2323.2894 -2323.2894 161.17841 -974.69742 1030.3744 427.85829 -2323.2894 0 62000 -2323.2895 -2323.2895 -10.680842 -2.0642074 -18.73609 -11.242228 -2323.2895 0 62100 -2323.2895 -2323.2895 2.0975546 3.7097199 2.9892314 -0.40628741 -2323.2895 0 62200 -2323.2895 -2323.2895 -0.00083293332 -0.0021055092 1.5726315e-05 -0.00040901712 -2323.2895 0 62232 -2323.2895 -2323.2895 -0.00028725579 0.001779894 -0.0029473266 0.00030566523 -2323.2895 0 Loop time of 0.4007 on 1 procs for 264 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.28941616 -2323.28953875 -2323.28953875 Force two-norm initial, final = 1.60428 4.16497e-06 Force max component initial, final = 1.11125 3.17855e-06 Final line search alpha, max atom move = 1 3.17855e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30349 | 0.30349 | 0.30349 | 0.0 | 75.74 Neigh | 0.049376 | 0.049376 | 0.049376 | 0.0 | 12.32 Comm | 0.015135 | 0.015135 | 0.015135 | 0.0 | 3.78 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.02 Modify | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.06 Other | | 0.0324 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 62232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62232 -2323.2414 -2323.2414 219.35209 -959.21322 1036.2912 580.97833 -2323.2414 0 62300 -2323.2415 -2323.2415 -6.7121228 -13.626149 1.5372388 -8.047458 -2323.2415 0 62400 -2323.2415 -2323.2415 -2.1109732 -2.3480443 -5.045119 1.0602437 -2323.2415 0 62500 -2323.2415 -2323.2415 -0.016502614 -0.020198872 -0.0074460675 -0.021862904 -2323.2415 0 62600 -2323.2415 -2323.2415 -1.2871021e-06 -2.3408928e-05 -9.4869677e-05 0.0001144173 -2323.2415 0 62653 -2323.2415 -2323.2415 2.5776242e-08 3.5429108e-08 -2.8511043e-10 4.2184728e-08 -2323.2415 0 Loop time of 0.628956 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.24135104 -2323.24153491 -2323.24153491 Force two-norm initial, final = 1.65845 2.47901e-10 Force max component initial, final = 1.11764 5.71046e-11 Final line search alpha, max atom move = 1 5.71046e-11 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48526 | 0.48526 | 0.48526 | 0.0 | 77.15 Neigh | 0.067812 | 0.067812 | 0.067812 | 0.0 | 10.78 Comm | 0.023389 | 0.023389 | 0.023389 | 0.0 | 3.72 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.07 Other | | 0.05198 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62653 -2323.1815 -2323.1815 273.43549 -942.28645 1039.0692 723.52367 -2323.1815 0 62700 -2323.1818 -2323.1818 9.1178972 16.58174 -13.678009 24.449961 -2323.1818 0 62800 -2323.1818 -2323.1818 -4.3694678 -1.7849753 -5.1202619 -6.2031662 -2323.1818 0 62900 -2323.1818 -2323.1818 0.0007588062 0.00024803752 -0.0063307052 0.0083590863 -2323.1818 0 62944 -2323.1818 -2323.1818 0.00037576245 -0.00015276428 0.0022975438 -0.0010174921 -2323.1818 0 Loop time of 0.44991 on 1 procs for 291 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.18151945 -2323.18177696 -2323.18177696 Force two-norm initial, final = 1.71966 2.77037e-06 Force max component initial, final = 1.12065 2.47786e-06 Final line search alpha, max atom move = 1 2.47786e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33434 | 0.33434 | 0.33434 | 0.0 | 74.31 Neigh | 0.062119 | 0.062119 | 0.062119 | 0.0 | 13.81 Comm | 0.01723 | 0.01723 | 0.01723 | 0.0 | 3.83 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.06 Other | | 0.0359 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 62944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62944 -2323.1109 -2323.1109 323.4045 -923.99239 1039.2021 855.00374 -2323.1109 0 63000 -2323.1112 -2323.1112 -0.14223452 0.68784729 6.2678043 -7.3823552 -2323.1112 0 63100 -2323.1112 -2323.1112 -0.3643694 0.069441005 0.83157491 -1.9941241 -2323.1112 0 63180 -2323.1112 -2323.1112 0.0071195913 -0.012376599 0.007417967 0.026317406 -2323.1112 0 Loop time of 0.390817 on 1 procs for 236 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.11086249 -2323.11120177 -2323.11120177 Force two-norm initial, final = 1.78408 5.94197e-05 Force max component initial, final = 1.12081 2.83839e-05 Final line search alpha, max atom move = 1 2.83839e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.272 | 0.272 | 0.272 | 0.0 | 69.60 Neigh | 0.07356 | 0.07356 | 0.07356 | 0.0 | 18.82 Comm | 0.015649 | 0.015649 | 0.015649 | 0.0 | 4.00 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.06 Other | | 0.02934 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 63180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63180 -2323.0303 -2323.0303 369.18286 -904.52955 1036.7811 975.29706 -2323.0303 0 63200 -2323.0307 -2323.0307 33.534386 64.263842 44.116825 -7.7775071 -2323.0307 0 63300 -2323.0308 -2323.0308 2.2810162 -5.1409927 -0.21993058 12.203972 -2323.0308 0 63400 -2323.0308 -2323.0308 -0.36154583 -0.24201631 -0.75527701 -0.087344176 -2323.0308 0 63494 -2323.0308 -2323.0308 -0.020415196 -0.083109243 0.015628937 0.0062347185 -2323.0308 0 Loop time of 0.488519 on 1 procs for 314 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.03033419 -2323.03075959 -2323.03075959 Force two-norm initial, final = 1.84847 9.22508e-05 Force max component initial, final = 1.11822 8.96431e-05 Final line search alpha, max atom move = 1 8.96431e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36134 | 0.36134 | 0.36134 | 0.0 | 73.97 Neigh | 0.069498 | 0.069498 | 0.069498 | 0.0 | 14.23 Comm | 0.018695 | 0.018695 | 0.018695 | 0.0 | 3.83 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.06 Other | | 0.03861 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 63494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63494 -2322.9409 -2322.9409 410.69918 -884.12456 1031.9181 1084.304 -2322.9409 0 63500 -2322.9412 -2322.9412 349.40401 -12.909706 1073.3846 -12.262898 -2322.9412 0 63600 -2322.9414 -2322.9414 74.712732 56.926703 55.840338 111.37115 -2322.9414 0 63700 -2322.9414 -2322.9414 -0.33883256 -0.37237785 -0.27029648 -0.37382334 -2322.9414 0 63800 -2322.9414 -2322.9414 -0.00057087475 -0.001050363 -0.0020577309 0.0013954697 -2322.9414 0 63884 -2322.9414 -2322.9414 -0.00045482432 -0.0004544786 -0.00044773828 -0.00046225606 -2322.9414 0 Loop time of 0.622547 on 1 procs for 390 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.94088988 -2322.94140281 -2322.94140281 Force two-norm initial, final = 1.91033 8.51263e-07 Force max component initial, final = 1.1695 4.98571e-07 Final line search alpha, max atom move = 1 4.98571e-07 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44898 | 0.44898 | 0.44898 | 0.0 | 72.12 Neigh | 0.10055 | 0.10055 | 0.10055 | 0.0 | 16.15 Comm | 0.024298 | 0.024298 | 0.024298 | 0.0 | 3.90 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.06 Other | | 0.04829 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63884 -2322.8435 -2322.8435 448.04648 -862.72681 1024.7034 1182.1628 -2322.8435 0 63900 -2322.844 -2322.844 -44.918298 -105.00923 20.585458 -50.331123 -2322.844 0 64000 -2322.8441 -2322.8441 -10.70551 0.40650198 -15.18369 -17.339342 -2322.8441 0 64100 -2322.8441 -2322.8441 -0.14374574 0.16064821 -0.38292391 -0.20896151 -2322.8441 0 64114 -2322.8441 -2322.8441 -0.042362848 0.0023973597 -0.019768282 -0.10971762 -2322.8441 0 Loop time of 0.40668 on 1 procs for 230 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 = -2322.84347732 -2322.844076 -2322.844076 Force two-norm initial, final = 1.96767 0.00013242 Force max component initial, final = 1.27507 0.00011834 Final line search alpha, max atom move = 1 0.00011834 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26414 | 0.26414 | 0.26414 | 0.0 | 64.95 Neigh | 0.096935 | 0.096935 | 0.096935 | 0.0 | 23.84 Comm | 0.016811 | 0.016811 | 0.016811 | 0.0 | 4.13 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.06 Other | | 0.02849 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64114 -2322.739 -2322.739 481.16848 -840.72405 1015.2933 1268.9362 -2322.739 0 64200 -2322.7397 -2322.7397 15.263236 1.0049916 64.170048 -19.385331 -2322.7397 0 64300 -2322.7397 -2322.7397 -0.18030537 1.0613168 -0.88219558 -0.72003735 -2322.7397 0 64400 -2322.7397 -2322.7397 0.044573195 0.028001678 0.15558731 -0.0498694 -2322.7397 0 64500 -2322.7397 -2322.7397 -0.0027958555 -0.011658077 0.02192672 -0.018656209 -2322.7397 0 64599 -2322.7397 -2322.7397 9.6588272e-06 3.565074e-06 1.5277195e-05 1.0134213e-05 -2322.7397 0 Loop time of 0.734221 on 1 procs for 485 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.73902679 -2322.73970726 -2322.73970726 Force two-norm initial, final = 2.01922 2.5625e-08 Force max component initial, final = 1.3687 1.64783e-08 Final line search alpha, max atom move = 1 1.64783e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55615 | 0.55615 | 0.55615 | 0.0 | 75.75 Neigh | 0.091069 | 0.091069 | 0.091069 | 0.0 | 12.40 Comm | 0.027515 | 0.027515 | 0.027515 | 0.0 | 3.75 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.06 Other | | 0.05893 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64599 -2322.6284 -2322.6284 510.29623 -818.17888 1003.8679 1345.1996 -2322.6284 0 64600 -2322.6285 -2322.6285 -465.54859 -625.21635 -280.71734 -490.71207 -2322.6285 0 64700 -2322.6292 -2322.6292 6.1855825 31.584427 16.097658 -29.125338 -2322.6292 0 64800 -2322.6292 -2322.6292 0.67421554 0.46401597 0.58002455 0.97860611 -2322.6292 0 64900 -2322.6292 -2322.6292 0.5243053 0.77315516 0.321246 0.47851474 -2322.6292 0 65000 -2322.6292 -2322.6292 -0.10471552 -0.017930324 -0.077165855 -0.21905039 -2322.6292 0 65100 -2322.6292 -2322.6292 -0.0023480149 -0.0034201599 0.0001532537 -0.0037771385 -2322.6292 0 65200 -2322.6292 -2322.6292 -3.9087702e-05 -6.8245957e-06 -5.7326433e-05 -5.3112078e-05 -2322.6292 0 65300 -2322.6292 -2322.6292 -1.1271784e-07 7.4277563e-07 -1.0415016e-06 -3.9427507e-08 -2322.6292 0 65343 -2322.6292 -2322.6292 -4.5494692e-08 1.2010561e-08 -1.5083053e-08 -1.3341158e-07 -2322.6292 0 Loop time of 1.06103 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.62844484 -2322.62920093 -2322.62920093 Force two-norm initial, final = 2.06427 2.32779e-10 Force max component initial, final = 1.451 1.43903e-10 Final line search alpha, max atom move = 1 1.43903e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85322 | 0.85322 | 0.85322 | 0.0 | 80.41 Neigh | 0.078514 | 0.078514 | 0.078514 | 0.0 | 7.40 Comm | 0.038 | 0.038 | 0.038 | 0.0 | 3.58 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.06 Other | | 0.09045 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 65343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65343 -2322.5127 -2322.5127 570.11763 -713.77756 1007.9503 1416.1801 -2322.5127 0 65400 -2322.5135 -2322.5135 -24.501843 -30.941256 -4.2642674 -38.300007 -2322.5135 0 65500 -2322.5135 -2322.5135 -57.418572 -33.67489 -59.564453 -79.016374 -2322.5135 0 65600 -2322.5135 -2322.5135 0.57253216 0.44089356 0.80576929 0.47093363 -2322.5135 0 65700 -2322.5135 -2322.5135 4.487467e-06 -0.00012958392 0.00031267078 -0.00016962446 -2322.5135 0 65800 -2322.5135 -2322.5135 -9.1968261e-07 -9.2873718e-07 -6.6655075e-07 -1.1637599e-06 -2322.5135 0 65870 -2322.5135 -2322.5135 4.2646414e-08 4.8460723e-08 1.6676807e-08 6.2801711e-08 -2322.5135 0 Loop time of 0.812032 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 = -2322.51267883 -2322.51350636 -2322.51350636 Force two-norm initial, final = 2.08199 9.48724e-11 Force max component initial, final = 1.52761 6.77427e-11 Final line search alpha, max atom move = 1 6.77427e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60671 | 0.60671 | 0.60671 | 0.0 | 74.72 Neigh | 0.1096 | 0.1096 | 0.1096 | 0.0 | 13.50 Comm | 0.030747 | 0.030747 | 0.030747 | 0.0 | 3.79 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.06 Other | | 0.06435 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 65870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65870 -2322.3926 -2322.3926 556.41078 -772.50152 975.15819 1466.5757 -2322.3926 0 65900 -2322.3934 -2322.3934 49.362022 212.04283 -12.170066 -51.786693 -2322.3934 0 66000 -2322.3935 -2322.3935 -16.784658 -27.542314 -16.747772 -6.0638857 -2322.3935 0 66100 -2322.3935 -2322.3935 -7.6099873 -11.157038 -5.1088975 -6.5640261 -2322.3935 0 66200 -2322.3935 -2322.3935 0.020412557 0.018381047 0.0073423801 0.035514242 -2322.3935 0 66216 -2322.3935 -2322.3935 0.0077791238 -0.0010073359 0.031409482 -0.0070647742 -2322.3935 0 Loop time of 0.588661 on 1 procs for 346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.39258972 -2322.39347359 -2322.39347359 Force two-norm initial, final = 2.13208 3.9864e-05 Force max component initial, final = 1.58202 3.38822e-05 Final line search alpha, max atom move = 1 3.38822e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39802 | 0.39802 | 0.39802 | 0.0 | 67.61 Neigh | 0.12415 | 0.12415 | 0.12415 | 0.0 | 21.09 Comm | 0.023634 | 0.023634 | 0.023634 | 0.0 | 4.01 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.05 Other | | 0.04246 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66216 -2322.269 -2322.269 608.66766 -693.66979 960.39455 1559.2782 -2322.269 0 66300 -2322.2699 -2322.2699 -19.64536 -29.185951 -17.676791 -12.073338 -2322.2699 0 66400 -2322.2699 -2322.2699 -3.366012 -3.0193711 -6.2000692 -0.87859565 -2322.2699 0 66500 -2322.2699 -2322.2699 -0.042088687 -0.077517473 -0.069953957 0.021205368 -2322.2699 0 66600 -2322.2699 -2322.2699 -0.00034844846 0.0047629015 -0.014085782 0.0082775352 -2322.2699 0 66700 -2322.2699 -2322.2699 -1.1381052e-06 9.509781e-06 -1.056919e-05 -2.354907e-06 -2322.2699 0 66800 -2322.2699 -2322.2699 -2.9275342e-08 3.131849e-08 -2.3491122e-07 1.157667e-07 -2322.2699 0 66885 -2322.2699 -2322.2699 2.6886156e-10 -1.5500609e-09 -1.3583095e-08 1.593974e-08 -2322.2699 0 Loop time of 1.04306 on 1 procs for 669 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.26899562 -2322.26994736 -2322.26994736 Force two-norm initial, final = 2.17308 3.77438e-11 Force max component initial, final = 1.68208 1.71949e-11 Final line search alpha, max atom move = 1 1.71949e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76733 | 0.76733 | 0.76733 | 0.0 | 73.57 Neigh | 0.15342 | 0.15342 | 0.15342 | 0.0 | 14.71 Comm | 0.039879 | 0.039879 | 0.039879 | 0.0 | 3.82 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.06 Other | | 0.08168 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 168 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66885 -2322.1426 -2322.1426 587.84275 -725.54806 940.06096 1549.0153 -2322.1426 0 66900 -2322.1434 -2322.1434 68.605683 15.398441 -95.713202 286.13181 -2322.1434 0 67000 -2322.1436 -2322.1436 0.11445907 1.4281167 -4.815622 3.7308825 -2322.1436 0 67100 -2322.1436 -2322.1436 -0.74311112 -1.166887 -1.3854001 0.32295372 -2322.1436 0 67200 -2322.1436 -2322.1436 -0.0095090906 0.074411865 0.070024649 -0.17296379 -2322.1436 0 67300 -2322.1436 -2322.1436 -3.6347371e-05 -3.5391372e-05 -3.7627497e-05 -3.6023243e-05 -2322.1436 0 67333 -2322.1436 -2322.1436 2.4954689e-06 -2.502929e-05 -2.279057e-05 5.5306267e-05 -2322.1436 0 Loop time of 0.702158 on 1 procs for 448 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.1426041 -2322.14357852 -2322.14357852 Force two-norm initial, final = 2.16852 7.01856e-08 Force max component initial, final = 1.67107 5.96634e-08 Final line search alpha, max atom move = 1 5.96634e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51452 | 0.51452 | 0.51452 | 0.0 | 73.28 Neigh | 0.10602 | 0.10602 | 0.10602 | 0.0 | 15.10 Comm | 0.026587 | 0.026587 | 0.026587 | 0.0 | 3.79 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.06 Other | | 0.05452 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 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 : 67333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67333 -2322.0141 -2322.0141 598.63777 -701.89205 920.53135 1577.274 -2322.0141 0 67400 -2322.015 -2322.015 -30.428817 1.613469 -49.502281 -43.39764 -2322.015 0 67500 -2322.0151 -2322.0151 4.1507766 4.9032748 3.352363 4.1966921 -2322.0151 0 67600 -2322.0151 -2322.0151 0.088829973 -0.63204138 1.0428419 -0.14431062 -2322.0151 0 67700 -2322.0151 -2322.0151 0.0045544389 0.015457856 -0.010509851 0.0087153118 -2322.0151 0 67787 -2322.0151 -2322.0151 1.7862911e-07 -8.6932588e-08 1.4235738e-07 4.8046253e-07 -2322.0151 0 Loop time of 0.717233 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 = -2322.01406299 -2322.01506811 -2322.01506811 Force two-norm initial, final = 2.17561 1.07275e-09 Force max component initial, final = 1.70161 5.18332e-10 Final line search alpha, max atom move = 1 5.18332e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52384 | 0.52384 | 0.52384 | 0.0 | 73.04 Neigh | 0.10963 | 0.10963 | 0.10963 | 0.0 | 15.29 Comm | 0.027565 | 0.027565 | 0.027565 | 0.0 | 3.84 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.06 Other | | 0.05568 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 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 : 67787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67787 -2321.8841 -2321.8841 641.01796 -643.49492 948.30038 1618.2484 -2321.8841 0 67800 -2321.885 -2321.885 -55.597795 30.278917 -50.724136 -146.34816 -2321.885 0 67900 -2321.8851 -2321.8851 20.890477 0.60915585 21.000785 41.061491 -2321.8851 0 67990 -2321.8852 -2321.8852 0.078458368 0.10012373 0.12478385 0.010467525 -2321.8852 0 Loop time of 0.374925 on 1 procs for 203 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 = -2321.88411873 -2321.8851585 -2321.8851585 Force two-norm initial, final = 2.20529 0.000177056 Force max component initial, final = 1.74588 0.000134627 Final line search alpha, max atom move = 1 0.000134627 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23338 | 0.23338 | 0.23338 | 0.0 | 62.25 Neigh | 0.10041 | 0.10041 | 0.10041 | 0.0 | 26.78 Comm | 0.015773 | 0.015773 | 0.015773 | 0.0 | 4.21 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.01 Modify | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.05 Other | | 0.02513 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67990 -2321.7534 -2321.7534 610.80932 -654.57587 877.67084 1609.333 -2321.7534 0 68000 -2321.7542 -2321.7542 160.04157 -614.72034 662.43475 432.4103 -2321.7542 0 68100 -2321.7545 -2321.7545 3.6112478 9.3033396 0.81096782 0.71943608 -2321.7545 0 68200 -2321.7545 -2321.7545 2.4621958 3.0726103 -0.99950357 5.3134808 -2321.7545 0 68300 -2321.7545 -2321.7545 -0.056795392 -0.0059706797 -0.055987131 -0.10842837 -2321.7545 0 68400 -2321.7545 -2321.7545 -0.0028158123 -0.0029777225 -0.0024096188 -0.0030600956 -2321.7545 0 68500 -2321.7545 -2321.7545 -1.041755e-05 -9.2225805e-06 -5.9465314e-06 -1.6083538e-05 -2321.7545 0 Loop time of 0.777249 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.75342947 -2321.75447821 -2321.75447821 Force two-norm initial, final = 2.16761 2.10554e-08 Force max component initial, final = 1.73632 1.73525e-08 Final line search alpha, max atom move = 1 1.73525e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58681 | 0.58681 | 0.58681 | 0.0 | 75.50 Neigh | 0.098629 | 0.098629 | 0.098629 | 0.0 | 12.69 Comm | 0.029144 | 0.029144 | 0.029144 | 0.0 | 3.75 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.06 Other | | 0.06208 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 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 : 68500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68500 -2321.6226 -2321.6226 612.39481 -631.12419 854.45137 1613.8572 -2321.6226 0 68600 -2321.6236 -2321.6236 27.249218 12.052352 53.129719 16.565583 -2321.6236 0 68700 -2321.6237 -2321.6237 0.55975132 0.75138972 -0.83855474 1.766419 -2321.6237 0 68800 -2321.6237 -2321.6237 0.021220285 0.024874202 0.042062991 -0.0032763384 -2321.6237 0 68900 -2321.6237 -2321.6237 -0.00037400763 -0.0010003344 0.0054070753 -0.0055287638 -2321.6237 0 69000 -2321.6237 -2321.6237 -1.7062376e-05 -0.00012776283 -2.1640129e-05 9.8215826e-05 -2321.6237 0 69100 -2321.6237 -2321.6237 -7.8076129e-06 -1.3126577e-05 -4.199097e-06 -6.0971651e-06 -2321.6237 0 69147 -2321.6237 -2321.6237 6.2239695e-08 1.0912286e-08 1.0822079e-08 1.6498472e-07 -2321.6237 0 Loop time of 0.956132 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.62261448 -2321.62365412 -2321.62365412 Force two-norm initial, final = 2.15289 2.733e-10 Force max component initial, final = 1.74127 1.78008e-10 Final line search alpha, max atom move = 1 1.78008e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74261 | 0.74261 | 0.74261 | 0.0 | 77.67 Neigh | 0.098878 | 0.098878 | 0.098878 | 0.0 | 10.34 Comm | 0.035019 | 0.035019 | 0.035019 | 0.0 | 3.66 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.06 Other | | 0.07887 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 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 : 69147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69147 -2321.4921 -2321.4921 646.52681 -588.96642 832.80092 1695.7459 -2321.4921 0 69200 -2321.4931 -2321.4931 -13.389092 -18.159003 -11.843323 -10.164951 -2321.4931 0 69300 -2321.4932 -2321.4932 -14.923789 -70.156814 43.693189 -18.307743 -2321.4932 0 69400 -2321.4932 -2321.4932 0.18354751 0.086796642 0.87608045 -0.41223456 -2321.4932 0 69500 -2321.4932 -2321.4932 0.00081586599 0.40398407 -0.23098743 -0.17054905 -2321.4932 0 69536 -2321.4932 -2321.4932 0.018461591 0.018602226 0.022143202 0.014639344 -2321.4932 0 Loop time of 0.626785 on 1 procs for 389 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.4921123 -2321.4931739 -2321.4931739 Force two-norm initial, final = 2.20248 4.16717e-05 Force max component initial, final = 1.82969 2.38928e-05 Final line search alpha, max atom move = 1 2.38928e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44608 | 0.44608 | 0.44608 | 0.0 | 71.17 Neigh | 0.1079 | 0.1079 | 0.1079 | 0.0 | 17.21 Comm | 0.024698 | 0.024698 | 0.024698 | 0.0 | 3.94 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.06 Other | | 0.04763 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69536 -2321.3626 -2321.3626 608.39552 -584.53597 806.34809 1603.3744 -2321.3626 0 69600 -2321.3635 -2321.3635 -43.813773 6.008862 -58.593954 -78.856227 -2321.3635 0 69700 -2321.3636 -2321.3636 -8.6468991 -2.8576212 -18.180997 -4.9020791 -2321.3636 0 69800 -2321.3636 -2321.3636 -0.046478238 -0.1945031 0.38379927 -0.32873088 -2321.3636 0 69900 -2321.3636 -2321.3636 0.33175807 -0.14017704 0.79688827 0.33856298 -2321.3636 0 70000 -2321.3636 -2321.3636 0.0089736868 -0.036355968 0.032324719 0.03095231 -2321.3636 0 70069 -2321.3636 -2321.3636 -0.00082400864 -0.0011116753 6.0078768e-05 -0.0014204294 -2321.3636 0 Loop time of 0.829772 on 1 procs for 533 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.36255441 -2321.36357419 -2321.36357419 Force two-norm initial, final = 2.10533 2.36698e-06 Force max component initial, final = 1.73009 1.53267e-06 Final line search alpha, max atom move = 1 1.53267e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61305 | 0.61305 | 0.61305 | 0.0 | 73.88 Neigh | 0.11928 | 0.11928 | 0.11928 | 0.0 | 14.37 Comm | 0.031683 | 0.031683 | 0.031683 | 0.0 | 3.82 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.06 Other | | 0.06513 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 130 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70069 -2321.2343 -2321.2343 603.0482 -561.65829 781.34813 1589.4548 -2321.2343 0 70100 -2321.2352 -2321.2352 -354.23336 -306.87592 -42.586558 -713.23759 -2321.2352 0 70200 -2321.2353 -2321.2353 10.13477 22.947515 9.9191381 -2.4623432 -2321.2353 0 70218 -2321.2353 -2321.2353 -0.060262472 0.01829775 0.33904288 -0.53812805 -2321.2353 0 Loop time of 0.283647 on 1 procs for 149 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.23425969 -2321.23525892 -2321.23525892 Force two-norm initial, final = 2.07331 0.000794243 Force max component initial, final = 1.71513 0.000580672 Final line search alpha, max atom move = 1 0.000580672 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17216 | 0.17216 | 0.17216 | 0.0 | 60.69 Neigh | 0.080626 | 0.080626 | 0.080626 | 0.0 | 28.42 Comm | 0.012047 | 0.012047 | 0.012047 | 0.0 | 4.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.05 Other | | 0.01864 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70218 -2321.1077 -2321.1077 699.94586 -500.36845 779.4936 1820.7124 -2321.1077 0 70300 -2321.1088 -2321.1088 -49.015864 -8.4329489 -70.392983 -68.221659 -2321.1088 0 70400 -2321.1088 -2321.1088 63.52349 101.02307 38.227418 51.319983 -2321.1088 0 70500 -2321.1088 -2321.1088 -0.21505816 0.034430812 -0.46707028 -0.21253501 -2321.1088 0 70600 -2321.1088 -2321.1088 -0.12275004 0.076710798 -0.094037078 -0.35092384 -2321.1088 0 70700 -2321.1088 -2321.1088 -0.0042139885 -0.0040761843 -0.019745548 0.011179767 -2321.1088 0 70713 -2321.1088 -2321.1088 0.0060060907 0.0092912802 0.0046110312 0.0041159606 -2321.1088 0 Loop time of 0.795268 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 = -2321.10773947 -2321.10879922 -2321.10879922 Force two-norm initial, final = 2.26595 1.6283e-05 Force max component initial, final = 1.96474 1.00269e-05 Final line search alpha, max atom move = 1 1.00269e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56812 | 0.56812 | 0.56812 | 0.0 | 71.44 Neigh | 0.13527 | 0.13527 | 0.13527 | 0.0 | 17.01 Comm | 0.030944 | 0.030944 | 0.030944 | 0.0 | 3.89 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.06 Other | | 0.06038 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70713 -2320.9836 -2320.9836 585.63277 -516.01817 729.1975 1543.719 -2320.9836 0 70800 -2320.9846 -2320.9846 -12.247572 -52.89814 16.638595 -0.48316965 -2320.9846 0 70889 -2320.9846 -2320.9846 -0.3290535 -0.48627886 0.53724821 -1.0381299 -2320.9846 0 Loop time of 0.317749 on 1 procs for 176 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 = -2320.9836417 -2320.9845806 -2320.9845806 Force two-norm initial, final = 1.99164 0.00172501 Force max component initial, final = 1.66591 0.00112029 Final line search alpha, max atom move = 1 0.00112029 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20314 | 0.20314 | 0.20314 | 0.0 | 63.93 Neigh | 0.079358 | 0.079358 | 0.079358 | 0.0 | 24.97 Comm | 0.013262 | 0.013262 | 0.013262 | 0.0 | 4.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.05 Other | | 0.0218 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 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 : 70889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70889 -2320.8619 -2320.8619 574.22046 -494.34605 703.33382 1513.6736 -2320.8619 0 70900 -2320.8627 -2320.8627 149.9044 8.2703251 122.95024 318.49263 -2320.8627 0 71000 -2320.8628 -2320.8628 -40.223173 -22.238104 -63.354056 -35.077359 -2320.8628 0 71100 -2320.8628 -2320.8628 0.17226558 0.07199405 -0.13309371 0.5778964 -2320.8628 0 71200 -2320.8628 -2320.8628 0.099660649 0.4299778 0.15007327 -0.28106912 -2320.8628 0 71300 -2320.8628 -2320.8628 -7.7471162e-05 0.00033493907 -0.00076081015 0.0001934576 -2320.8628 0 71400 -2320.8628 -2320.8628 1.3014283e-05 -2.0298028e-05 3.6060747e-05 2.328013e-05 -2320.8628 0 71487 -2320.8628 -2320.8628 1.6220286e-07 7.2175655e-09 2.0590765e-07 2.7348335e-07 -2320.8628 0 Loop time of 0.863372 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 = -2320.86193455 -2320.8628376 -2320.8628376 Force two-norm initial, final = 1.9445 3.84347e-10 Force max component initial, final = 1.63354 2.95138e-10 Final line search alpha, max atom move = 1 2.95138e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6858 | 0.6858 | 0.6858 | 0.0 | 79.43 Neigh | 0.073162 | 0.073162 | 0.073162 | 0.0 | 8.47 Comm | 0.031232 | 0.031232 | 0.031232 | 0.0 | 3.62 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.07 Other | | 0.07247 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59538 ave 59538 max 59538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59538 Ave neighs/atom = 513.259 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 : 71487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71487 -2320.7431 -2320.7431 596.54752 -458.76546 745.86245 1502.5456 -2320.7431 0 71500 -2320.7438 -2320.7438 29.98263 113.82513 -42.305954 18.428714 -2320.7438 0 71600 -2320.744 -2320.744 -42.756867 29.036994 -136.59242 -20.71517 -2320.744 0 71700 -2320.744 -2320.744 0.26222844 0.38102461 0.10611408 0.29954662 -2320.744 0 71799 -2320.744 -2320.744 -0.00057424434 -0.00012775116 -0.0019143312 0.00031934935 -2320.744 0 Loop time of 0.504798 on 1 procs for 312 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.74309769 -2320.74397173 -2320.74397173 Force two-norm initial, final = 1.94027 4.67139e-06 Force max component initial, final = 1.62159 2.06605e-06 Final line search alpha, max atom move = 1 2.06605e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3578 | 0.3578 | 0.3578 | 0.0 | 70.88 Neigh | 0.088679 | 0.088679 | 0.088679 | 0.0 | 17.57 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 3.89 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.06 Other | | 0.0383 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59538 ave 59538 max 59538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59538 Ave neighs/atom = 513.259 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 : 71799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71799 -2320.6274 -2320.6274 547.46318 -450.16119 648.62808 1443.9226 -2320.6274 0 71800 -2320.6275 -2320.6275 -388.08681 -565.26484 -277.74314 -321.25246 -2320.6275 0 71900 -2320.6282 -2320.6282 -30.569494 -51.938965 -24.580798 -15.188719 -2320.6282 0 72000 -2320.6282 -2320.6282 -0.90567453 -1.5904262 -0.39543993 -0.73115747 -2320.6282 0 72100 -2320.6282 -2320.6282 -2.5153052e-05 4.9118323e-05 -0.00011991863 -4.6588532e-06 -2320.6282 0 72200 -2320.6282 -2320.6282 -6.7660361e-08 -7.6233358e-07 -3.3169928e-07 8.9105177e-07 -2320.6282 0 72290 -2320.6282 -2320.6282 8.8391973e-08 -1.7597872e-08 1.3593556e-07 1.4683823e-07 -2320.6282 0 Loop time of 0.760886 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.62740719 -2320.62822336 -2320.62822336 Force two-norm initial, final = 1.83914 3.3745e-10 Force max component initial, final = 1.55838 1.58477e-10 Final line search alpha, max atom move = 1 1.58477e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56381 | 0.56381 | 0.56381 | 0.0 | 74.10 Neigh | 0.10766 | 0.10766 | 0.10766 | 0.0 | 14.15 Comm | 0.028839 | 0.028839 | 0.028839 | 0.0 | 3.79 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.06 Other | | 0.06002 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59538 ave 59538 max 59538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59538 Ave neighs/atom = 513.259 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72290 -2320.5151 -2320.5151 531.90146 -428.74907 621.37195 1403.0815 -2320.5151 0 72300 -2320.5157 -2320.5157 402.30914 207.81592 569.99623 429.11528 -2320.5157 0 72400 -2320.5158 -2320.5158 -2.1023761 -56.440868 4.1999245 45.933816 -2320.5158 0 72500 -2320.5159 -2320.5159 -1.1243982 -3.0480663 1.0184189 -1.3435472 -2320.5159 0 72600 -2320.5159 -2320.5159 0.027862358 0.020956132 0.22237525 -0.15974431 -2320.5159 0 72700 -2320.5159 -2320.5159 3.9520576e-05 -0.00021070155 0.00031161246 1.7650812e-05 -2320.5159 0 72795 -2320.5159 -2320.5159 -7.7188004e-07 2.4243115e-06 1.210993e-06 -5.9509446e-06 -2320.5159 0 Loop time of 0.746976 on 1 procs for 505 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.51509222 -2320.51586142 -2320.51586142 Force two-norm initial, final = 1.78095 1.02782e-08 Force max component initial, final = 1.51435 6.42283e-09 Final line search alpha, max atom move = 1 6.42283e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57897 | 0.57897 | 0.57897 | 0.0 | 77.51 Neigh | 0.078566 | 0.078566 | 0.078566 | 0.0 | 10.52 Comm | 0.02744 | 0.02744 | 0.02744 | 0.0 | 3.67 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.07 Other | | 0.0614 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 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 : 72795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72795 -2320.4064 -2320.4064 549.86448 -399.30736 642.53372 1406.3671 -2320.4064 0 72800 -2320.4068 -2320.4068 -1367.2546 -2100.2118 -490.14846 -1511.4035 -2320.4068 0 72900 -2320.4072 -2320.4072 -3.991063 -2.8678512 -0.58238543 -8.5229524 -2320.4072 0 73000 -2320.4072 -2320.4072 -0.43276421 -0.82942616 -0.95368939 0.48482291 -2320.4072 0 73100 -2320.4072 -2320.4072 -0.0062245297 0.011001605 -0.05051017 0.020834977 -2320.4072 0 73200 -2320.4072 -2320.4072 -0.00081248271 -0.011064651 0.0083039101 0.0003232926 -2320.4072 0 73300 -2320.4072 -2320.4072 -2.8649338e-06 7.7348455e-06 1.3183382e-05 -2.9513029e-05 -2320.4072 0 73330 -2320.4072 -2320.4072 5.3676337e-07 5.8745943e-07 5.1431249e-07 5.085182e-07 -2320.4072 0 Loop time of 0.788043 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 = -2320.40643641 -2320.40717472 -2320.40717472 Force two-norm initial, final = 1.78162 1.36273e-09 Force max component initial, final = 1.51794 6.34097e-10 Final line search alpha, max atom move = 1 6.34097e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61267 | 0.61267 | 0.61267 | 0.0 | 77.75 Neigh | 0.080398 | 0.080398 | 0.080398 | 0.0 | 10.20 Comm | 0.029098 | 0.029098 | 0.029098 | 0.0 | 3.69 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.06 Other | | 0.06522 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73330 -2320.3017 -2320.3017 496.97517 -386.54613 566.07021 1311.4014 -2320.3017 0 73400 -2320.3024 -2320.3024 16.661633 76.351183 -66.973076 40.606793 -2320.3024 0 73500 -2320.3024 -2320.3024 -0.51891914 -0.82358633 2.2298247 -2.9629958 -2320.3024 0 73600 -2320.3024 -2320.3024 0.0028641007 0.0069289375 0.0055910535 -0.0039276889 -2320.3024 0 73700 -2320.3024 -2320.3024 1.6658921e-06 1.6290491e-06 1.8312056e-06 1.5374216e-06 -2320.3024 0 73755 -2320.3024 -2320.3024 8.0251341e-07 1.0541643e-06 9.0759809e-07 4.4577785e-07 -2320.3024 0 Loop time of 0.664637 on 1 procs for 425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.30171048 -2320.30238037 -2320.30238037 Force two-norm initial, final = 1.65463 1.59332e-09 Force max component initial, final = 1.41549 1.13789e-09 Final line search alpha, max atom move = 1 1.13789e-09 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48762 | 0.48762 | 0.48762 | 0.0 | 73.37 Neigh | 0.099205 | 0.099205 | 0.099205 | 0.0 | 14.93 Comm | 0.02542 | 0.02542 | 0.02542 | 0.0 | 3.82 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.06 Other | | 0.05192 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73755 -2320.201 -2320.201 477.99452 -365.87459 538.37515 1261.483 -2320.201 0 73800 -2320.2016 -2320.2016 24.386745 -11.733204 46.769305 38.124135 -2320.2016 0 73900 -2320.2017 -2320.2017 0.52276054 3.714073 1.74152 -3.8873113 -2320.2017 0 74000 -2320.2017 -2320.2017 -0.23496385 0.0042786333 -0.18512471 -0.52404548 -2320.2017 0 74027 -2320.2017 -2320.2017 0.092985062 0.34121097 -0.20652416 0.14426837 -2320.2017 0 Loop time of 0.439428 on 1 procs for 272 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 = -2320.20103546 -2320.20165439 -2320.20165439 Force two-norm initial, final = 1.58753 0.000571012 Force max component initial, final = 1.36165 0.000368321 Final line search alpha, max atom move = 1 0.000368321 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31131 | 0.31131 | 0.31131 | 0.0 | 70.85 Neigh | 0.077547 | 0.077547 | 0.077547 | 0.0 | 17.65 Comm | 0.017116 | 0.017116 | 0.017116 | 0.0 | 3.89 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.06 Other | | 0.03312 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 74027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74027 -2320.1047 -2320.1047 423.17913 -402.13245 510.3967 1161.2731 -2320.1047 0 74100 -2320.1053 -2320.1053 -7.7170135 -19.484112 -10.182587 6.5156585 -2320.1053 0 74200 -2320.1053 -2320.1053 0.7708233 -0.41659369 -2.4038526 5.1329162 -2320.1053 0 74300 -2320.1053 -2320.1053 -0.19877708 -0.22881272 -0.063207098 -0.30431142 -2320.1053 0 74400 -2320.1053 -2320.1053 -0.087345988 -0.077814552 0.024241024 -0.20846444 -2320.1053 0 74500 -2320.1053 -2320.1053 -0.0072591385 -0.0010716503 -0.0116626 -0.0090431655 -2320.1053 0 74530 -2320.1053 -2320.1053 -4.2664662e-05 9.2154828e-05 0.00010199746 -0.00032214628 -2320.1053 0 Loop time of 0.751348 on 1 procs for 503 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.10471178 -2320.10526527 -2320.10526527 Force two-norm initial, final = 1.4901 9.14646e-07 Force max component initial, final = 1.25352 3.47735e-07 Final line search alpha, max atom move = 1 3.47735e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57727 | 0.57727 | 0.57727 | 0.0 | 76.83 Neigh | 0.083984 | 0.083984 | 0.083984 | 0.0 | 11.18 Comm | 0.028045 | 0.028045 | 0.028045 | 0.0 | 3.73 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.06 Other | | 0.06148 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 74530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74530 -2320.0128 -2320.0128 437.11767 -325.56726 482.85775 1154.0625 -2320.0128 0 74600 -2320.0133 -2320.0133 -6.3290008 32.814255 -22.065487 -29.73577 -2320.0133 0 74700 -2320.0133 -2320.0133 4.4014742 7.6703653 2.3071662 3.226891 -2320.0133 0 74800 -2320.0133 -2320.0133 -1.8806621 -1.7087334 -2.2691723 -1.6640806 -2320.0133 0 74900 -2320.0133 -2320.0133 -0.039123281 -0.079273629 -0.12571394 0.087617727 -2320.0133 0 74977 -2320.0133 -2320.0133 0.15183782 0.19821291 0.1064283 0.15087224 -2320.0133 0 Loop time of 0.708609 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.01281376 -2320.01333058 -2320.01333058 Force two-norm initial, final = 1.44605 0.000310967 Force max component initial, final = 1.24577 0.000213972 Final line search alpha, max atom move = 1 0.000213972 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51169 | 0.51169 | 0.51169 | 0.0 | 72.21 Neigh | 0.11441 | 0.11441 | 0.11441 | 0.0 | 16.15 Comm | 0.027423 | 0.027423 | 0.027423 | 0.0 | 3.87 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.06 Other | | 0.05457 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74977 -2319.9255 -2319.9255 398.22767 -347.07799 455.10216 1086.6589 -2319.9255 0 75000 -2319.926 -2319.926 4.1525622 10.54146 4.5156585 -2.5994321 -2319.926 0 75100 -2319.926 -2319.926 -30.317552 -62.684929 9.239139 -37.506866 -2319.926 0 75200 -2319.926 -2319.926 0.073487711 -0.6609364 -0.1686727 1.0500722 -2319.926 0 75300 -2319.926 -2319.926 -0.058746301 0.48698507 -0.62059134 -0.042632634 -2319.926 0 75400 -2319.926 -2319.926 -0.0086748297 -0.011151014 -0.0094158276 -0.005457648 -2319.926 0 75500 -2319.926 -2319.926 1.0921607e-05 2.1235722e-05 3.9944755e-06 7.5346232e-06 -2319.926 0 75590 -2319.926 -2319.926 5.9167007e-09 3.0807848e-07 4.8018199e-08 -3.3834657e-07 -2319.926 0 Loop time of 0.903243 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.9255497 -2319.92601226 -2319.92601226 Force two-norm initial, final = 1.37369 5.38591e-10 Force max component initial, final = 1.17304 3.65242e-10 Final line search alpha, max atom move = 1 3.65242e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70237 | 0.70237 | 0.70237 | 0.0 | 77.76 Neigh | 0.092178 | 0.092178 | 0.092178 | 0.0 | 10.21 Comm | 0.033312 | 0.033312 | 0.033312 | 0.0 | 3.69 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.06 Other | | 0.07464 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 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 : 75590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75590 -2319.843 -2319.843 462.76377 -188.24823 442.70905 1133.8305 -2319.843 0 75600 -2319.8434 -2319.8434 -520.41381 -646.17698 -374.77406 -540.29039 -2319.8434 0 75700 -2319.8435 -2319.8435 3.5138199 4.8982156 -1.7674635 7.4107076 -2319.8435 0 75800 -2319.8435 -2319.8435 0.085962659 0.73217673 -0.98794388 0.51365512 -2319.8435 0 75856 -2319.8435 -2319.8435 -0.18847611 -0.56662383 -0.27439794 0.27559344 -2319.8435 0 Loop time of 0.442014 on 1 procs for 266 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 = -2319.84303498 -2319.84347986 -2319.84347986 Force two-norm initial, final = 1.37329 0.000821803 Force max component initial, final = 1.224 0.000611704 Final line search alpha, max atom move = 1 0.000611704 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30495 | 0.30495 | 0.30495 | 0.0 | 68.99 Neigh | 0.086712 | 0.086712 | 0.086712 | 0.0 | 19.62 Comm | 0.017595 | 0.017595 | 0.017595 | 0.0 | 3.98 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.06 Other | | 0.03245 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 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 : 75856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75856 -2319.7656 -2319.7656 369.57926 -267.37607 398.72869 977.38516 -2319.7656 0 75900 -2319.766 -2319.766 -102.89654 -40.845307 -145.49367 -122.35064 -2319.766 0 76000 -2319.766 -2319.766 -3.4991453 -0.67142098 -7.5935673 -2.2324477 -2319.766 0 76100 -2319.766 -2319.766 0.94826243 2.4056279 1.0891883 -0.65002901 -2319.766 0 76113 -2319.766 -2319.766 -0.21015515 0.2910584 0.11414576 -1.0356696 -2319.766 0 Loop time of 0.429128 on 1 procs for 257 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.76562218 -2319.76599242 -2319.76599242 Force two-norm initial, final = 1.2185 0.00117148 Force max component initial, final = 1.05514 0.00111806 Final line search alpha, max atom move = 1 0.00111806 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29531 | 0.29531 | 0.29531 | 0.0 | 68.82 Neigh | 0.08488 | 0.08488 | 0.08488 | 0.0 | 19.78 Comm | 0.01716 | 0.01716 | 0.01716 | 0.0 | 4.00 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.06 Other | | 0.03148 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76113 -2319.6931 -2319.6931 346.13293 -247.10764 371.27135 914.23508 -2319.6931 0 76200 -2319.6934 -2319.6934 8.2197682 51.928802 -26.950237 -0.31926028 -2319.6934 0 76300 -2319.6934 -2319.6934 1.3825456 1.0869613 0.23281722 2.8278581 -2319.6934 0 76400 -2319.6934 -2319.6934 0.14319775 0.6171768 -0.39552588 0.20794232 -2319.6934 0 76500 -2319.6934 -2319.6934 0.00013622559 -0.00068553656 -9.7263347e-05 0.0011914767 -2319.6934 0 76597 -2319.6934 -2319.6934 4.4554871e-07 8.1921594e-06 3.9204343e-06 -1.0775948e-05 -2319.6934 0 Loop time of 0.723627 on 1 procs for 484 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.69311182 -2319.69343592 -2319.69343592 Force two-norm initial, final = 1.13846 2.88488e-08 Force max component initial, final = 0.986988 1.16334e-08 Final line search alpha, max atom move = 1 1.16334e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55414 | 0.55414 | 0.55414 | 0.0 | 76.58 Neigh | 0.083204 | 0.083204 | 0.083204 | 0.0 | 11.50 Comm | 0.026884 | 0.026884 | 0.026884 | 0.0 | 3.72 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.06 Other | | 0.05885 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 76597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76597 -2319.6257 -2319.6257 287.56162 -325.23834 341.39083 846.53237 -2319.6257 0 76600 -2319.6257 -2319.6257 240.76264 75.048029 -1.8595913 649.09948 -2319.6257 0 76700 -2319.6259 -2319.6259 1.6724009 -5.5855595 15.271179 -4.6684168 -2319.6259 0 76800 -2319.6259 -2319.6259 0.89829943 -0.2986086 2.7879984 0.20550845 -2319.6259 0 76900 -2319.6259 -2319.6259 0.18130823 -0.21894651 0.57639893 0.18647229 -2319.6259 0 77000 -2319.6259 -2319.6259 -0.0011154156 0.0035411069 0.001095447 -0.0079828006 -2319.6259 0 77100 -2319.6259 -2319.6259 3.7694466e-05 7.785891e-05 4.6980478e-05 -1.1755989e-05 -2319.6259 0 77200 -2319.6259 -2319.6259 1.1122527e-05 2.123472e-05 2.8181995e-06 9.3146614e-06 -2319.6259 0 77224 -2319.6259 -2319.6259 9.2009125e-07 1.2644397e-06 4.9439015e-07 1.0014439e-06 -2319.6259 0 Loop time of 0.921201 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.62565535 -2319.62593344 -2319.62593344 Force two-norm initial, final = 1.08229 3.14103e-09 Force max component initial, final = 0.913917 1.36513e-09 Final line search alpha, max atom move = 1 1.36513e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71773 | 0.71773 | 0.71773 | 0.0 | 77.91 Neigh | 0.091375 | 0.091375 | 0.091375 | 0.0 | 9.92 Comm | 0.034202 | 0.034202 | 0.034202 | 0.0 | 3.71 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.07 Other | | 0.07715 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77224 -2319.5634 -2319.5634 297.74397 -209.96999 315.55549 787.64642 -2319.5634 0 77300 -2319.5637 -2319.5637 -15.017018 -17.594855 -21.695001 -5.7611976 -2319.5637 0 77400 -2319.5637 -2319.5637 -0.012295621 0.043581807 -0.022229201 -0.05823947 -2319.5637 0 77500 -2319.5637 -2319.5637 -0.0012010586 -0.0025327095 -0.0027386516 0.0016681852 -2319.5637 0 77600 -2319.5637 -2319.5637 -0.0001771272 -0.00020849904 -0.00016432847 -0.00015855409 -2319.5637 0 77648 -2319.5637 -2319.5637 5.2972121e-06 9.2228314e-06 4.3794361e-06 2.2893687e-06 -2319.5637 0 Loop time of 0.661819 on 1 procs for 424 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.56344354 -2319.56368787 -2319.56368787 Force two-norm initial, final = 0.978328 1.13428e-08 Force max component initial, final = 0.850359 9.9574e-09 Final line search alpha, max atom move = 1 9.9574e-09 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48781 | 0.48781 | 0.48781 | 0.0 | 73.71 Neigh | 0.095078 | 0.095078 | 0.095078 | 0.0 | 14.37 Comm | 0.025532 | 0.025532 | 0.025532 | 0.0 | 3.86 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.06 Other | | 0.05293 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 77648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77648 -2319.5066 -2319.5066 272.6731 -191.54997 287.69569 721.87357 -2319.5066 0 77700 -2319.5068 -2319.5068 -1.1352358 -11.399241 -15.668642 23.662175 -2319.5068 0 77800 -2319.5068 -2319.5068 -2.7497458 -11.298623 5.4382258 -2.3888398 -2319.5068 0 77900 -2319.5068 -2319.5068 -0.34478561 -0.40492417 -0.53454792 -0.094884738 -2319.5068 0 78000 -2319.5068 -2319.5068 -0.00091137739 0.0033808918 -0.0027000031 -0.0034150209 -2319.5068 0 78100 -2319.5068 -2319.5068 -1.8432647e-06 -2.8923441e-06 -2.3274848e-06 -3.099653e-07 -2319.5068 0 78149 -2319.5068 -2319.5068 -7.6051298e-07 -1.0136256e-06 -8.1963473e-07 -4.4827856e-07 -2319.5068 0 Loop time of 0.759489 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 = -2319.50657945 -2319.50678087 -2319.50678087 Force two-norm initial, final = 0.895841 1.73736e-09 Force max component initial, final = 0.779365 1.09438e-09 Final line search alpha, max atom move = 1 1.09438e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57693 | 0.57693 | 0.57693 | 0.0 | 75.96 Neigh | 0.091257 | 0.091257 | 0.091257 | 0.0 | 12.02 Comm | 0.028688 | 0.028688 | 0.028688 | 0.0 | 3.78 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.06 Other | | 0.06203 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 78149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78149 -2319.455 -2319.455 247.56354 -172.7693 260.00136 655.45856 -2319.455 0 78200 -2319.4551 -2319.4551 18.906436 2.3380389 40.567587 13.813683 -2319.4551 0 78300 -2319.4551 -2319.4551 3.5864127 1.4376048 9.2944248 0.027208641 -2319.4551 0 78400 -2319.4551 -2319.4551 0.24952468 0.23148925 0.28742144 0.22966335 -2319.4551 0 78500 -2319.4551 -2319.4551 -0.020286177 -0.012714741 -0.018510275 -0.029633517 -2319.4551 0 78600 -2319.4551 -2319.4551 1.0494611e-06 -7.0426742e-06 -1.0269764e-05 2.0460821e-05 -2319.4551 0 78685 -2319.4551 -2319.4551 -5.2088478e-08 -1.6973959e-08 -3.4245869e-08 -1.0504561e-07 -2319.4551 0 Loop time of 0.786849 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 = -2319.45495858 -2319.45512458 -2319.45512458 Force two-norm initial, final = 0.812659 1.44216e-10 Force max component initial, final = 0.707673 1.13413e-10 Final line search alpha, max atom move = 1 1.13413e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61303 | 0.61303 | 0.61303 | 0.0 | 77.91 Neigh | 0.078099 | 0.078099 | 0.078099 | 0.0 | 9.93 Comm | 0.029317 | 0.029317 | 0.029317 | 0.0 | 3.73 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.06 Other | | 0.06581 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78685 -2319.4086 -2319.4086 222.15148 -154.11494 232.35343 588.21596 -2319.4086 0 78700 -2319.4087 -2319.4087 1.7080908 62.20571 -121.8172 64.735765 -2319.4087 0 78800 -2319.4088 -2319.4088 -0.27177758 0.15713347 2.2398788 -3.212345 -2319.4088 0 78900 -2319.4088 -2319.4088 0.94819268 0.60435359 0.42155104 1.8186734 -2319.4088 0 79000 -2319.4088 -2319.4088 -0.024909634 0.093225627 0.2014834 -0.36943793 -2319.4088 0 79100 -2319.4088 -2319.4088 -0.0042888387 -0.0059140699 -0.0030592342 -0.0038932121 -2319.4088 0 79186 -2319.4088 -2319.4088 2.2173306e-06 -4.2338994e-06 3.3788489e-06 7.5070422e-06 -2319.4088 0 Loop time of 0.72372 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.40864239 -2319.40877603 -2319.40877603 Force two-norm initial, final = 0.728683 3.1323e-08 Force max component initial, final = 0.635084 8.10517e-09 Final line search alpha, max atom move = 1 8.10517e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57375 | 0.57375 | 0.57375 | 0.0 | 79.28 Neigh | 0.061409 | 0.061409 | 0.061409 | 0.0 | 8.49 Comm | 0.026487 | 0.026487 | 0.026487 | 0.0 | 3.66 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.06 Other | | 0.06151 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 79186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79186 -2319.3677 -2319.3677 196.47836 -135.57501 204.75272 520.25736 -2319.3677 0 79200 -2319.3678 -2319.3678 -9.9700225 17.114416 -22.618133 -24.406351 -2319.3678 0 79300 -2319.3678 -2319.3678 -1.4042677 -3.3077573 4.9212457 -5.8262915 -2319.3678 0 79400 -2319.3678 -2319.3678 -0.077258114 0.04207858 -0.098419841 -0.17543308 -2319.3678 0 79500 -2319.3678 -2319.3678 -0.0020089022 -0.00014749569 -0.0057948132 -8.4397802e-05 -2319.3678 0 79600 -2319.3678 -2319.3678 -2.6134866e-07 2.4419342e-06 2.3716848e-06 -5.597665e-06 -2319.3678 0 79700 -2319.3678 -2319.3678 1.7516588e-07 2.8306245e-07 7.1250471e-07 -4.7006953e-07 -2319.3678 0 79746 -2319.3678 -2319.3678 6.0306828e-08 1.2735398e-07 5.2613432e-08 9.5307237e-10 -2319.3678 0 Loop time of 0.797091 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.36768002 -2319.36778454 -2319.36778454 Force two-norm initial, final = 0.644024 2.18505e-10 Force max component initial, final = 0.561718 1.37505e-10 Final line search alpha, max atom move = 1 1.37505e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64284 | 0.64284 | 0.64284 | 0.0 | 80.65 Neigh | 0.05563 | 0.05563 | 0.05563 | 0.0 | 6.98 Comm | 0.028768 | 0.028768 | 0.028768 | 0.0 | 3.61 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.07 Other | | 0.06916 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 79746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79746 -2319.3321 -2319.3321 170.58299 -117.13754 177.1988 451.68771 -2319.3321 0 79800 -2319.3322 -2319.3322 -6.957701 -10.815927 -6.495586 -3.5615899 -2319.3322 0 79900 -2319.3322 -2319.3322 -0.52310242 -0.47749034 -0.62350933 -0.46830759 -2319.3322 0 80000 -2319.3322 -2319.3322 -0.0043228905 0.0012753831 0.022317816 -0.036561871 -2319.3322 0 80100 -2319.3322 -2319.3322 -0.0022469594 0.00061615285 -0.0027385472 -0.0046184838 -2319.3322 0 80123 -2319.3322 -2319.3322 0.0013246256 0.0068296065 -0.0046026998 0.0017469702 -2319.3322 0 Loop time of 0.557574 on 1 procs for 377 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 = -2319.33211349 -2319.33219226 -2319.33219226 Force two-norm initial, final = 0.558784 1.2419e-05 Force max component initial, final = 0.48769 7.37407e-06 Final line search alpha, max atom move = 1 7.37407e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43231 | 0.43231 | 0.43231 | 0.0 | 77.53 Neigh | 0.057628 | 0.057628 | 0.057628 | 0.0 | 10.34 Comm | 0.020677 | 0.020677 | 0.020677 | 0.0 | 3.71 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.06 Other | | 0.04652 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 80123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80123 -2319.302 -2319.302 214.06136 -94.109202 184.699 551.59428 -2319.302 0 80200 -2319.3021 -2319.3021 18.016564 5.9443839 26.621142 21.484165 -2319.3021 0 80300 -2319.3021 -2319.3021 -2.4498328 -3.2184512 -1.1116533 -3.0193939 -2319.3021 0 80361 -2319.3021 -2319.3021 0.39550825 -0.065961756 0.5718406 0.6806459 -2319.3021 0 Loop time of 0.380837 on 1 procs for 238 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 = -2319.30199923 -2319.30207179 -2319.30207179 Force two-norm initial, final = 0.648478 0.000982947 Force max component initial, final = 0.595566 0.000734904 Final line search alpha, max atom move = 1 0.000734904 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27131 | 0.27131 | 0.27131 | 0.0 | 71.24 Neigh | 0.064826 | 0.064826 | 0.064826 | 0.0 | 17.02 Comm | 0.015034 | 0.015034 | 0.015034 | 0.0 | 3.95 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.06 Other | | 0.02939 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 80361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80361 -2319.2774 -2319.2774 153.2692 -78.07652 140.16039 397.72373 -2319.2774 0 80400 -2319.2775 -2319.2775 2.056488 -19.873256 29.3889 -3.3461796 -2319.2775 0 80500 -2319.2775 -2319.2775 -0.22031425 -0.70617065 -0.30627377 0.35150167 -2319.2775 0 80600 -2319.2775 -2319.2775 -0.12762357 0.5846912 -0.67551947 -0.29204244 -2319.2775 0 80700 -2319.2775 -2319.2775 -0.07126767 -0.076257274 -0.13523864 -0.0023070986 -2319.2775 0 80800 -2319.2775 -2319.2775 -7.6317052e-05 -4.4846737e-05 -9.0921083e-05 -9.3183337e-05 -2319.2775 0 80874 -2319.2775 -2319.2775 -1.5810349e-06 -4.8595756e-07 -1.1112702e-06 -3.145877e-06 -2319.2775 0 Loop time of 0.716775 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.27743015 -2319.27747406 -2319.27747406 Force two-norm initial, final = 0.475043 3.66695e-09 Force max component initial, final = 0.429435 3.3967e-09 Final line search alpha, max atom move = 1 3.3967e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58866 | 0.58866 | 0.58866 | 0.0 | 82.13 Neigh | 0.039141 | 0.039141 | 0.039141 | 0.0 | 5.46 Comm | 0.025542 | 0.025542 | 0.025542 | 0.0 | 3.56 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.07 Other | | 0.06284 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 80874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80874 -2319.2583 -2319.2583 91.714424 -62.141269 94.631869 242.65267 -2319.2583 0 80900 -2319.2584 -2319.2584 -16.184716 -48.534341 39.910797 -39.930603 -2319.2584 0 81000 -2319.2584 -2319.2584 -0.66726198 -1.3405052 0.1422561 -0.8035369 -2319.2584 0 81100 -2319.2584 -2319.2584 0.048909176 -0.010489282 0.022681098 0.13453571 -2319.2584 0 81200 -2319.2584 -2319.2584 0.13739928 0.16062986 0.1521077 0.099460273 -2319.2584 0 81267 -2319.2584 -2319.2584 -0.0004185459 0.0056490138 0.011009765 -0.017914416 -2319.2584 0 Loop time of 0.551089 on 1 procs for 393 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 = -2319.25833851 -2319.25836132 -2319.25836132 Force two-norm initial, final = 0.299817 2.38518e-05 Force max component initial, final = 0.262002 1.93429e-05 Final line search alpha, max atom move = 1 1.93429e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44923 | 0.44923 | 0.44923 | 0.0 | 81.52 Neigh | 0.033531 | 0.033531 | 0.033531 | 0.0 | 6.08 Comm | 0.019746 | 0.019746 | 0.019746 | 0.0 | 3.58 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.07 Other | | 0.04812 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 81267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81267 -2319.2448 -2319.2448 30.31941 -109.59392 49.634089 150.91806 -2319.2448 0 81300 -2319.2448 -2319.2448 14.0542 27.164511 0.29676636 14.701323 -2319.2448 0 81400 -2319.2448 -2319.2448 0.064870819 0.029432886 0.07191352 0.09326605 -2319.2448 0 81418 -2319.2448 -2319.2448 0.099357022 0.13486803 0.088841317 0.074361717 -2319.2448 0 Loop time of 0.222699 on 1 procs for 151 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 = -2319.24483412 -2319.24484443 -2319.24484443 Force two-norm initial, final = 0.215484 0.000192221 Force max component initial, final = 0.162954 0.000145624 Final line search alpha, max atom move = 1 0.000145624 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17314 | 0.17314 | 0.17314 | 0.0 | 77.74 Neigh | 0.022434 | 0.022434 | 0.022434 | 0.0 | 10.07 Comm | 0.0082531 | 0.0082531 | 0.0082531 | 0.0 | 3.71 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.07 Other | | 0.01869 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 81418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81418 -2319.2369 -2319.2369 38.655619 -26.174451 39.837127 102.30418 -2319.2369 0 81500 -2319.2369 -2319.2369 -0.55455092 -0.59528162 -0.58413639 -0.48423474 -2319.2369 0 81600 -2319.2369 -2319.2369 -0.12893874 -0.09806255 -0.16043062 -0.12832305 -2319.2369 0 81612 -2319.2369 -2319.2369 -0.34641343 -0.98367981 -0.17774249 0.12218202 -2319.2369 0 Loop time of 0.275257 on 1 procs for 194 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.2368859 -2319.23688998 -2319.23688998 Force two-norm initial, final = 0.126404 0.00113541 Force max component initial, final = 0.110463 0.00106213 Final line search alpha, max atom move = 1 0.00106213 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22248 | 0.22248 | 0.22248 | 0.0 | 80.83 Neigh | 0.018677 | 0.018677 | 0.018677 | 0.0 | 6.79 Comm | 0.0099547 | 0.0099547 | 0.0099547 | 0.0 | 3.62 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.07 Other | | 0.02391 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 81612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81612 -2319.2345 -2319.2345 11.701248 -9.2300897 12.252198 32.081635 -2319.2345 0 81700 -2319.2345 -2319.2345 -0.25927149 -0.45263644 0.011556152 -0.33673417 -2319.2345 0 81800 -2319.2345 -2319.2345 -0.18811047 -0.14309251 -0.33684847 -0.084390438 -2319.2345 0 81900 -2319.2345 -2319.2345 -0.021045854 -0.0065357542 -0.080044645 0.023442836 -2319.2345 0 82000 -2319.2345 -2319.2345 0.010832134 0.0045963784 0.015556263 0.01234376 -2319.2345 0 82100 -2319.2345 -2319.2345 -1.1193153e-05 -8.6611369e-06 -8.6284777e-06 -1.6289843e-05 -2319.2345 0 82195 -2319.2345 -2319.2345 -1.940302e-07 -3.0311572e-06 8.2100753e-07 1.6280591e-06 -2319.2345 0 Loop time of 0.773227 on 1 procs for 583 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.23445926 -2319.23445964 -2319.23445964 Force two-norm initial, final = 0.0398369 3.94125e-09 Force max component initial, final = 0.0346403 3.27291e-09 Final line search alpha, max atom move = 1 3.27291e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66727 | 0.66727 | 0.66727 | 0.0 | 86.30 Neigh | 0.0074329 | 0.0074329 | 0.0074329 | 0.0 | 0.96 Comm | 0.026572 | 0.026572 | 0.026572 | 0.0 | 3.44 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.07 Other | | 0.07129 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 82195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82195 -2319.2376 -2319.2376 -14.457659 9.7978602 -14.86616 -38.304679 -2319.2376 0 82200 -2319.2376 -2319.2376 8.9099388 24.036217 10.312292 -7.6186927 -2319.2376 0 82300 -2319.2376 -2319.2376 0.20698331 0.38402948 -0.062855411 0.29977584 -2319.2376 0 82400 -2319.2376 -2319.2376 0.0015395789 -0.0012603209 0.0038330114 0.002046046 -2319.2376 0 82500 -2319.2376 -2319.2376 0.00014475845 0.00035319047 -0.00023486951 0.00031595438 -2319.2376 0 82572 -2319.2376 -2319.2376 -1.5000834e-06 -8.2911327e-07 -1.2882544e-06 -2.3828824e-06 -2319.2376 0 Loop time of 0.50469 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.23755524 -2319.23755579 -2319.23755579 Force two-norm initial, final = 0.0472454 3.35512e-09 Force max component initial, final = 0.0413596 2.57293e-09 Final line search alpha, max atom move = 1 2.57293e-09 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4313 | 0.4313 | 0.4313 | 0.0 | 85.46 Neigh | 0.0092728 | 0.0092728 | 0.0092728 | 0.0 | 1.84 Comm | 0.017603 | 0.017603 | 0.017603 | 0.0 | 3.49 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.07 Other | | 0.04607 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82572 -2319.2462 -2319.2462 -40.930893 27.835779 -42.145332 -108.48313 -2319.2462 0 82600 -2319.2462 -2319.2462 -3.3239243 -25.733071 8.478627 7.2826713 -2319.2462 0 82700 -2319.2462 -2319.2462 -1.4436115 -1.4081278 -0.90310878 -2.019598 -2319.2462 0 82800 -2319.2462 -2319.2462 0.0046485567 0.010014678 0.0061116458 -0.0021806534 -2319.2462 0 82900 -2319.2462 -2319.2462 0.00078099036 0.0015283176 -0.0010833592 0.0018980126 -2319.2462 0 83000 -2319.2462 -2319.2462 -4.1434609e-08 -2.715023e-08 -4.0564807e-08 -5.6588789e-08 -2319.2462 0 83001 -2319.2462 -2319.2462 1.315164e-07 1.6362793e-07 1.1127518e-07 1.1964608e-07 -2319.2462 0 Loop time of 0.591741 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.24617123 -2319.24617575 -2319.24617575 Force two-norm initial, final = 0.133927 2.84866e-10 Force max component initial, final = 0.117135 1.76677e-10 Final line search alpha, max atom move = 1 1.76677e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49196 | 0.49196 | 0.49196 | 0.0 | 83.14 Neigh | 0.025872 | 0.025872 | 0.025872 | 0.0 | 4.37 Comm | 0.020912 | 0.020912 | 0.020912 | 0.0 | 3.53 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.07 Other | | 0.05246 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83001 -2319.2604 -2319.2604 -32.670417 111.01919 -51.97694 -157.0535 -2319.2604 0 83100 -2319.2604 -2319.2604 -3.3873625 -1.2177151 -0.89296771 -8.0514048 -2319.2604 0 83200 -2319.2604 -2319.2604 0.055754656 -0.56195163 0.36755783 0.36165777 -2319.2604 0 83300 -2319.2604 -2319.2604 0.032737394 -0.015925232 0.1024854 0.01165201 -2319.2604 0 83400 -2319.2604 -2319.2604 -7.1952544e-05 0.00029670786 -0.0023771066 0.0018645411 -2319.2604 0 83500 -2319.2604 -2319.2604 6.5544557e-06 1.2531079e-05 7.3847463e-07 6.3938131e-06 -2319.2604 0 83600 -2319.2604 -2319.2604 5.6760223e-07 9.3266372e-07 1.1564182e-07 6.5450114e-07 -2319.2604 0 83643 -2319.2604 -2319.2604 -5.0032709e-08 -7.7172526e-08 -4.0253481e-08 -3.267212e-08 -2319.2604 0 Loop time of 0.876785 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 = -2319.26036708 -2319.26037807 -2319.26037807 Force two-norm initial, final = 0.222394 2.1346e-10 Force max component initial, final = 0.169579 8.33266e-11 Final line search alpha, max atom move = 1 8.33266e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73302 | 0.73302 | 0.73302 | 0.0 | 83.60 Neigh | 0.033292 | 0.033292 | 0.033292 | 0.0 | 3.80 Comm | 0.031062 | 0.031062 | 0.031062 | 0.0 | 3.54 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.07 Other | | 0.07868 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 83643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83643 -2319.2801 -2319.2801 -93.91284 63.543652 -96.83353 -248.44864 -2319.2801 0 83700 -2319.2802 -2319.2802 2.4140256 2.181053 5.4814913 -0.42046732 -2319.2802 0 83800 -2319.2802 -2319.2802 0.70894604 2.0584098 -0.044879837 0.11330814 -2319.2802 0 83900 -2319.2802 -2319.2802 0.014697637 -0.064531915 0.056587095 0.052037731 -2319.2802 0 83942 -2319.2802 -2319.2802 0.0053723357 -0.028243502 0.0069936391 0.037366869 -2319.2802 0 Loop time of 0.439579 on 1 procs for 299 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.28013076 -2319.28015457 -2319.28015457 Force two-norm initial, final = 0.306836 5.22847e-05 Force max component initial, final = 0.268262 4.03468e-05 Final line search alpha, max atom move = 1 4.03468e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34166 | 0.34166 | 0.34166 | 0.0 | 77.72 Neigh | 0.04455 | 0.04455 | 0.04455 | 0.0 | 10.13 Comm | 0.016415 | 0.016415 | 0.016415 | 0.0 | 3.73 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.07 Other | | 0.0366 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83942 -2319.3054 -2319.3054 -120.1029 81.606353 -124.07853 -317.83651 -2319.3054 0 84000 -2319.3054 -2319.3054 -2.1556364 14.351572 -12.46342 -8.3550613 -2319.3054 0 84100 -2319.3054 -2319.3054 -0.1638758 -0.34014274 -0.22884476 0.07736009 -2319.3054 0 84200 -2319.3054 -2319.3054 -6.1611397e-05 -8.6994342e-05 0.00015671529 -0.00025455514 -2319.3054 0 Loop time of 0.389055 on 1 procs for 258 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.30537524 -2319.30541427 -2319.30541427 Force two-norm initial, final = 0.392704 1.55511e-06 Force max component initial, final = 0.343181 2.74854e-07 Final line search alpha, max atom move = 1 2.74854e-07 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29615 | 0.29615 | 0.29615 | 0.0 | 76.12 Neigh | 0.046216 | 0.046216 | 0.046216 | 0.0 | 11.88 Comm | 0.014707 | 0.014707 | 0.014707 | 0.0 | 3.78 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.06 Other | | 0.03171 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 50 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 : 84200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84200 -2319.3361 -2319.3361 -146.15161 99.767443 -151.33866 -386.88362 -2319.3361 0 84300 -2319.3361 -2319.3361 0.70326479 4.0697016 -6.2023214 4.2424142 -2319.3361 0 84400 -2319.3361 -2319.3361 0.1281659 0.12387761 -0.069309191 0.32992927 -2319.3361 0 84500 -2319.3361 -2319.3361 0.0010816693 0.0014931752 0.00044876582 0.0013030668 -2319.3361 0 84548 -2319.3361 -2319.3361 2.4484313e-08 2.2788937e-06 -5.5295966e-06 3.3241558e-06 -2319.3361 0 Loop time of 0.510159 on 1 procs for 348 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.33607547 -2319.33613337 -2319.33613337 Force two-norm initial, final = 0.478247 7.72552e-09 Force max component initial, final = 0.417731 5.97044e-09 Final line search alpha, max atom move = 1 5.97044e-09 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39972 | 0.39972 | 0.39972 | 0.0 | 78.35 Neigh | 0.04831 | 0.04831 | 0.04831 | 0.0 | 9.47 Comm | 0.018801 | 0.018801 | 0.018801 | 0.0 | 3.69 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.07 Other | | 0.04293 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 84548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84548 -2319.3722 -2319.3722 -172.01047 117.95474 -178.5971 -455.38906 -2319.3722 0 84600 -2319.3723 -2319.3723 21.343673 43.605664 11.645863 8.7794915 -2319.3723 0 84700 -2319.3723 -2319.3723 0.97464382 1.4960713 -0.31863544 1.7464956 -2319.3723 0 84800 -2319.3723 -2319.3723 -0.019862066 0.20053523 0.088027003 -0.34814843 -2319.3723 0 84900 -2319.3723 -2319.3723 0.013233844 -0.059088733 0.091127849 0.0076624171 -2319.3723 0 85000 -2319.3723 -2319.3723 0.00079781708 0.00070847175 0.00065850791 0.0010264716 -2319.3723 0 85100 -2319.3723 -2319.3723 2.6633466e-07 4.7536574e-07 4.3973262e-07 -1.1609439e-07 -2319.3723 0 85200 -2319.3723 -2319.3723 2.415255e-08 1.7539145e-08 4.9021813e-08 5.8966919e-09 -2319.3723 0 85206 -2319.3723 -2319.3723 -7.855862e-09 1.0594238e-08 1.2320228e-10 -3.4285026e-08 -2319.3723 0 Loop time of 0.939849 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 = -2319.37220186 -2319.37228219 -2319.37228219 Force two-norm initial, final = 0.563244 6.80424e-11 Force max component initial, final = 0.491694 3.70184e-11 Final line search alpha, max atom move = 1 3.70184e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75231 | 0.75231 | 0.75231 | 0.0 | 80.05 Neigh | 0.072046 | 0.072046 | 0.072046 | 0.0 | 7.67 Comm | 0.034099 | 0.034099 | 0.034099 | 0.0 | 3.63 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.07 Other | | 0.08062 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85206 -2319.4137 -2319.4137 -197.65121 136.20848 -205.86323 -523.29886 -2319.4137 0 85300 -2319.4138 -2319.4138 -13.071036 -28.903597 -7.2649687 -3.0445433 -2319.4138 0 85400 -2319.4138 -2319.4138 0.81074559 -0.13113446 1.7335313 0.82983994 -2319.4138 0 85500 -2319.4138 -2319.4138 -0.025280855 -0.017377661 0.0038513533 -0.062316257 -2319.4138 0 85600 -2319.4138 -2319.4138 5.0559721e-05 0.0011507187 -0.00049011437 -0.00050892514 -2319.4138 0 85638 -2319.4138 -2319.4138 1.6805162e-06 7.9184608e-07 9.4330304e-08 4.1553722e-06 -2319.4138 0 Loop time of 0.663257 on 1 procs for 432 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.4137186 -2319.41382481 -2319.41382481 Force two-norm initial, final = 0.647652 7.92915e-09 Force max component initial, final = 0.565012 4.48661e-09 Final line search alpha, max atom move = 1 4.48661e-09 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4935 | 0.4935 | 0.4935 | 0.0 | 74.41 Neigh | 0.090694 | 0.090694 | 0.090694 | 0.0 | 13.67 Comm | 0.025516 | 0.025516 | 0.025516 | 0.0 | 3.85 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.06 Other | | 0.05305 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85638 -2319.4606 -2319.4606 -223.03816 154.54106 -233.13936 -590.51617 -2319.4606 0 85700 -2319.4607 -2319.4607 -14.066313 -17.528205 -3.8690378 -20.801696 -2319.4607 0 85800 -2319.4607 -2319.4607 -1.313446 -1.9543392 -1.1515981 -0.83440068 -2319.4607 0 85900 -2319.4607 -2319.4607 -0.12266391 0.031792182 -0.054334249 -0.34544965 -2319.4607 0 86000 -2319.4607 -2319.4607 0.0099166203 0.0093147406 0.010069604 0.010365516 -2319.4607 0 86100 -2319.4607 -2319.4607 2.2230351e-06 6.7218115e-05 -1.7842337e-05 -4.2706673e-05 -2319.4607 0 86200 -2319.4607 -2319.4607 7.9199768e-07 1.1600188e-07 1.0945786e-06 1.1654126e-06 -2319.4607 0 86221 -2319.4607 -2319.4607 -6.3656653e-08 -1.2744474e-07 -3.5090754e-07 2.8738232e-07 -2319.4607 0 Loop time of 0.872227 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 = -2319.46058323 -2319.46071864 -2319.46071864 Force two-norm initial, final = 0.731375 5.11111e-10 Force max component initial, final = 0.637579 3.7887e-10 Final line search alpha, max atom move = 1 3.7887e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66718 | 0.66718 | 0.66718 | 0.0 | 76.49 Neigh | 0.099735 | 0.099735 | 0.099735 | 0.0 | 11.43 Comm | 0.032705 | 0.032705 | 0.032705 | 0.0 | 3.75 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.07 Other | | 0.0719 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86221 -2319.5127 -2319.5127 -248.13363 172.96486 -260.42664 -656.9391 -2319.5127 0 86300 -2319.5129 -2319.5129 12.866335 22.26502 21.927571 -5.5935863 -2319.5129 0 86400 -2319.5129 -2319.5129 -0.45621158 -0.30578151 0.45410591 -1.5169592 -2319.5129 0 86500 -2319.5129 -2319.5129 -0.084533513 -0.42803865 -0.071707446 0.24614556 -2319.5129 0 86600 -2319.5129 -2319.5129 -0.021399514 -0.013564654 -0.021452339 -0.02918155 -2319.5129 0 86700 -2319.5129 -2319.5129 0.00015408189 0.00069116054 0.00032212928 -0.00055104414 -2319.5129 0 86800 -2319.5129 -2319.5129 9.8158705e-08 3.0128917e-08 4.3413811e-08 2.2093339e-07 -2319.5129 0 86838 -2319.5129 -2319.5129 2.461229e-08 1.3119894e-07 7.1710347e-08 -1.2907242e-07 -2319.5129 0 Loop time of 0.900207 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.51274612 -2319.51291392 -2319.51291392 Force two-norm initial, final = 0.814315 3.09092e-10 Force max component initial, final = 0.709286 1.4165e-10 Final line search alpha, max atom move = 1 1.4165e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70569 | 0.70569 | 0.70569 | 0.0 | 78.39 Neigh | 0.085969 | 0.085969 | 0.085969 | 0.0 | 9.55 Comm | 0.033066 | 0.033066 | 0.033066 | 0.0 | 3.67 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.06 Other | | 0.07482 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86838 -2319.5702 -2319.5702 -307.71832 116.33313 -295.5181 -743.96998 -2319.5702 0 86900 -2319.5704 -2319.5704 -38.031854 4.0086642 -4.8770344 -113.22719 -2319.5704 0 87000 -2319.5704 -2319.5704 -2.5149395 -0.13944521 -11.804277 4.3989035 -2319.5704 0 87100 -2319.5704 -2319.5704 -0.17191119 -0.20520856 -0.15800394 -0.15252108 -2319.5704 0 87200 -2319.5704 -2319.5704 -0.00038446612 -0.0092436505 0.011586924 -0.0034966717 -2319.5704 0 87300 -2319.5704 -2319.5704 -5.9279115e-06 -8.6677388e-06 -3.1639154e-06 -5.9520802e-06 -2319.5704 0 87320 -2319.5704 -2319.5704 2.7911367e-07 2.6724287e-07 2.4538948e-07 3.2470867e-07 -2319.5704 0 Loop time of 0.743421 on 1 procs for 482 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 = -2319.57016103 -2319.57037025 -2319.57037025 Force two-norm initial, final = 0.905221 5.9961e-10 Force max component initial, final = 0.803239 3.50577e-10 Final line search alpha, max atom move = 1 3.50577e-10 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55156 | 0.55156 | 0.55156 | 0.0 | 74.19 Neigh | 0.10458 | 0.10458 | 0.10458 | 0.0 | 14.07 Comm | 0.028299 | 0.028299 | 0.028299 | 0.0 | 3.81 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.06 Other | | 0.05845 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87320 -2319.633 -2319.633 -332.57891 170.43873 -332.79823 -835.37723 -2319.633 0 87400 -2319.6333 -2319.6333 7.7248593 -6.5542762 16.150821 13.578033 -2319.6333 0 87500 -2319.6333 -2319.6333 0.58536771 1.1756344 -0.26793685 0.84840554 -2319.6333 0 87600 -2319.6333 -2319.6333 -0.22024749 0.044270362 -0.30516075 -0.3998521 -2319.6333 0 87700 -2319.6333 -2319.6333 0.13974485 0.10531785 0.097785119 0.2161316 -2319.6333 0 87765 -2319.6333 -2319.6333 -0.00062229203 0.0027292548 0.0034780901 -0.008074221 -2319.6333 0 Loop time of 0.682437 on 1 procs for 445 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.6330027 -2319.63325463 -2319.63325463 Force two-norm initial, final = 1.02182 9.96116e-06 Force max component initial, final = 0.901911 8.71731e-06 Final line search alpha, max atom move = 1 8.71731e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50958 | 0.50958 | 0.50958 | 0.0 | 74.67 Neigh | 0.092059 | 0.092059 | 0.092059 | 0.0 | 13.49 Comm | 0.026015 | 0.026015 | 0.026015 | 0.0 | 3.81 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.06 Other | | 0.05425 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87765 -2319.7011 -2319.7011 -287.30511 324.48682 -340.74265 -845.6595 -2319.7011 0 87800 -2319.7014 -2319.7014 -29.968683 37.797027 -39.003886 -88.699191 -2319.7014 0 87900 -2319.7014 -2319.7014 -0.78650692 0.66756701 -2.1494225 -0.87766526 -2319.7014 0 88000 -2319.7014 -2319.7014 0.087369775 0.3220658 0.26819285 -0.32814932 -2319.7014 0 88018 -2319.7014 -2319.7014 0.0030708479 -0.020888999 0.06089169 -0.030790147 -2319.7014 0 Loop time of 0.404777 on 1 procs for 253 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.70112735 -2319.70140714 -2319.70140714 Force two-norm initial, final = 1.08082 0.000160294 Force max component initial, final = 0.912993 6.57392e-05 Final line search alpha, max atom move = 1 6.57392e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28942 | 0.28942 | 0.28942 | 0.0 | 71.50 Neigh | 0.06834 | 0.06834 | 0.06834 | 0.0 | 16.88 Comm | 0.015746 | 0.015746 | 0.015746 | 0.0 | 3.89 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.06 Other | | 0.03097 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 88018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88018 -2319.7743 -2319.7743 -345.62439 246.3759 -369.94126 -913.30779 -2319.7743 0 88100 -2319.7746 -2319.7746 -86.144887 -75.522256 -70.832997 -112.07941 -2319.7746 0 88200 -2319.7746 -2319.7746 -0.69957475 -1.0327491 -0.26662834 -0.79934684 -2319.7746 0 88300 -2319.7746 -2319.7746 0.0029458803 0.0045205806 0.00032243353 0.0039946268 -2319.7746 0 88400 -2319.7746 -2319.7746 3.0838649e-07 -4.1605033e-07 1.245976e-06 9.5233761e-08 -2319.7746 0 88480 -2319.7746 -2319.7746 -2.483486e-08 -2.5409445e-08 -4.5942637e-08 -3.1524979e-09 -2319.7746 0 Loop time of 0.692481 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.77426831 -2319.77459412 -2319.77459412 Force two-norm initial, final = 1.13662 6.11442e-11 Force max component initial, final = 0.98601 4.95989e-11 Final line search alpha, max atom move = 1 4.95989e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52917 | 0.52917 | 0.52917 | 0.0 | 76.42 Neigh | 0.080895 | 0.080895 | 0.080895 | 0.0 | 11.68 Comm | 0.025803 | 0.025803 | 0.025803 | 0.0 | 3.73 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.06 Other | | 0.05611 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88480 -2319.8523 -2319.8523 -368.60991 265.47221 -397.32717 -973.97476 -2319.8523 0 88500 -2319.8527 -2319.8527 -47.645382 -46.421326 -50.253663 -46.261158 -2319.8527 0 88600 -2319.8527 -2319.8527 -77.546558 -112.52892 -14.310862 -105.79989 -2319.8527 0 88700 -2319.8527 -2319.8527 0.62662688 0.28836947 1.3968974 0.19461381 -2319.8527 0 88800 -2319.8527 -2319.8527 -0.23441481 0.096068255 -0.6579899 -0.14132278 -2319.8527 0 88900 -2319.8527 -2319.8527 -0.020313845 0.023651848 0.070660485 -0.15525387 -2319.8527 0 89000 -2319.8527 -2319.8527 -0.00013857835 0.0097168322 -0.00034927721 -0.0097832901 -2319.8527 0 89100 -2319.8527 -2319.8527 -0.00062213832 -0.00026276866 0.0015905078 -0.0031941541 -2319.8527 0 89200 -2319.8527 -2319.8527 9.4069927e-07 -8.6703808e-06 -7.1813727e-07 1.2210616e-05 -2319.8527 0 89213 -2319.8527 -2319.8527 1.7798776e-05 -7.0888724e-05 -4.7623611e-05 0.00017190866 -2319.8527 0 Loop time of 1.04936 on 1 procs for 733 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.85233314 -2319.85271111 -2319.85271111 Force two-norm initial, final = 1.21391 4.51908e-07 Force max component initial, final = 1.05148 1.8559e-07 Final line search alpha, max atom move = 1 1.8559e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83897 | 0.83897 | 0.83897 | 0.0 | 79.95 Neigh | 0.0828 | 0.0828 | 0.0828 | 0.0 | 7.89 Comm | 0.037832 | 0.037832 | 0.037832 | 0.0 | 3.61 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.07 Other | | 0.08886 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89213 -2319.9355 -2319.9355 -426.31585 235.46792 -432.63426 -1081.7812 -2319.9355 0 89300 -2319.9359 -2319.9359 -24.826351 -31.789419 -36.944427 -5.7452064 -2319.9359 0 89400 -2319.9359 -2319.9359 1.3512738 1.8469032 2.085587 0.12133121 -2319.9359 0 89408 -2319.9359 -2319.9359 -0.13428071 0.12966492 -0.10369025 -0.42881681 -2319.9359 0 Loop time of 0.354724 on 1 procs for 195 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 = -2319.93547081 -2319.9359029 -2319.9359029 Force two-norm initial, final = 1.32719 0.000527747 Force max component initial, final = 1.16784 0.000462932 Final line search alpha, max atom move = 1 0.000462932 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22388 | 0.22388 | 0.22388 | 0.0 | 63.12 Neigh | 0.091758 | 0.091758 | 0.091758 | 0.0 | 25.87 Comm | 0.014767 | 0.014767 | 0.014767 | 0.0 | 4.16 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.06 Other | | 0.02407 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89408 -2320.0234 -2320.0234 -396.16587 345.29358 -452.33282 -1081.4584 -2320.0234 0 89500 -2320.0238 -2320.0238 9.7404337 12.936402 12.613473 3.6714267 -2320.0238 0 89600 -2320.0238 -2320.0238 0.45359617 1.7060443 0.13841633 -0.4836721 -2320.0238 0 89700 -2320.0238 -2320.0238 0.16451884 -0.04872516 0.19101864 0.35126303 -2320.0238 0 89800 -2320.0238 -2320.0238 0.01820289 0.020186553 0.011575472 0.022846644 -2320.0238 0 89900 -2320.0238 -2320.0238 2.4490376e-06 1.9793226e-05 -2.7932889e-05 1.5486777e-05 -2320.0238 0 89966 -2320.0238 -2320.0238 2.1186078e-07 7.7754695e-07 -1.7145974e-07 2.9495122e-08 -2320.0238 0 Loop time of 0.795409 on 1 procs for 558 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.02337536 -2320.02383806 -2320.02383806 Force two-norm initial, final = 1.36671 9.87828e-10 Force max component initial, final = 1.16746 8.3935e-10 Final line search alpha, max atom move = 1 8.3935e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6381 | 0.6381 | 0.6381 | 0.0 | 80.22 Neigh | 0.060512 | 0.060512 | 0.060512 | 0.0 | 7.61 Comm | 0.028686 | 0.028686 | 0.028686 | 0.0 | 3.61 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.07 Other | | 0.06747 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 89966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89966 -2320.1159 -2320.1159 -434.53389 323.12207 -479.46751 -1147.2562 -2320.1159 0 90000 -2320.1163 -2320.1163 16.799782 26.842333 2.6865643 20.870449 -2320.1163 0 90100 -2320.1164 -2320.1164 17.911999 26.725362 0.85933775 26.151298 -2320.1164 0 90200 -2320.1164 -2320.1164 0.014520475 -0.29270274 0.21520985 0.12105432 -2320.1164 0 90300 -2320.1164 -2320.1164 0.09505605 0.29230193 0.010859968 -0.017993743 -2320.1164 0 90323 -2320.1164 -2320.1164 -0.013556134 -0.053123969 0.048152313 -0.035696747 -2320.1164 0 Loop time of 0.565886 on 1 procs for 357 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.1158504 -2320.11636731 -2320.11636731 Force two-norm initial, final = 1.43705 9.06981e-05 Force max component initial, final = 1.23846 5.7345e-05 Final line search alpha, max atom move = 1 5.7345e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40975 | 0.40975 | 0.40975 | 0.0 | 72.41 Neigh | 0.090101 | 0.090101 | 0.090101 | 0.0 | 15.92 Comm | 0.021837 | 0.021837 | 0.021837 | 0.0 | 3.86 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.06 Other | | 0.04379 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 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 : 90323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90323 -2320.2128 -2320.2128 -420.16065 399.50737 -506.63442 -1153.3549 -2320.2128 0 90400 -2320.2134 -2320.2134 -60.112156 -90.186922 -4.705831 -85.443717 -2320.2134 0 90500 -2320.2134 -2320.2134 2.8338375 4.9245202 2.9648712 0.61212103 -2320.2134 0 90570 -2320.2134 -2320.2134 -0.0055516999 -0.0094993874 -0.0021690537 -0.0049866585 -2320.2134 0 Loop time of 0.418587 on 1 procs for 247 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 = -2320.21281669 -2320.21336933 -2320.21336933 Force two-norm initial, final = 1.47975 1.98438e-05 Force max component initial, final = 1.24501 1.02539e-05 Final line search alpha, max atom move = 1 1.02539e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2826 | 0.2826 | 0.2826 | 0.0 | 67.51 Neigh | 0.088345 | 0.088345 | 0.088345 | 0.0 | 21.11 Comm | 0.016951 | 0.016951 | 0.016951 | 0.0 | 4.05 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.06 Other | | 0.03041 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90570 -2320.314 -2320.314 -474.40664 362.60363 -533.73567 -1252.0879 -2320.314 0 90600 -2320.3146 -2320.3146 -178.67864 -554.11066 -264.65665 282.73138 -2320.3146 0 90700 -2320.3147 -2320.3147 4.1285375 31.689899 -13.480754 -5.8235322 -2320.3147 0 90800 -2320.3147 -2320.3147 -0.42623144 -1.9065784 0.24167553 0.38620859 -2320.3147 0 90900 -2320.3147 -2320.3147 0.011442246 0.088629695 -0.07507731 0.020774352 -2320.3147 0 91000 -2320.3147 -2320.3147 -9.0653151e-05 0.0016255371 -0.0019795622 8.2065606e-05 -2320.3147 0 91081 -2320.3147 -2320.3147 5.74781e-06 5.2028466e-06 5.9085928e-06 6.1319905e-06 -2320.3147 0 Loop time of 0.813318 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 = -2320.3140476 -2320.31466552 -2320.31466552 Force two-norm initial, final = 1.57518 1.2086e-08 Force max component initial, final = 1.35155 6.61915e-09 Final line search alpha, max atom move = 1 6.61915e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58488 | 0.58488 | 0.58488 | 0.0 | 71.91 Neigh | 0.13386 | 0.13386 | 0.13386 | 0.0 | 16.46 Comm | 0.031416 | 0.031416 | 0.031416 | 0.0 | 3.86 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.06 Other | | 0.06257 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 146 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91081 -2320.4193 -2320.4193 -492.87054 382.85804 -560.77961 -1300.6901 -2320.4193 0 91100 -2320.4199 -2320.4199 58.565163 72.12179 69.682896 33.890803 -2320.4199 0 91200 -2320.42 -2320.42 29.437201 10.881747 23.72303 53.706828 -2320.42 0 91300 -2320.42 -2320.42 0.083481198 0.056667379 0.1668392 0.026937018 -2320.42 0 91400 -2320.42 -2320.42 -0.0055603281 -0.001502981 -0.019212522 0.0040345185 -2320.42 0 91500 -2320.42 -2320.42 1.9986804e-05 1.2741374e-05 1.508925e-05 3.212979e-05 -2320.42 0 91574 -2320.42 -2320.42 -5.0830776e-08 -2.2037172e-07 2.7017632e-08 4.0861759e-08 -2320.42 0 Loop time of 0.744611 on 1 procs for 493 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 = -2320.41934796 -2320.42001617 -2320.42001617 Force two-norm initial, final = 1.64056 3.12238e-10 Force max component initial, final = 1.40398 2.37861e-10 Final line search alpha, max atom move = 1 2.37861e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56417 | 0.56417 | 0.56417 | 0.0 | 75.77 Neigh | 0.092117 | 0.092117 | 0.092117 | 0.0 | 12.37 Comm | 0.027793 | 0.027793 | 0.027793 | 0.0 | 3.73 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.06 Other | | 0.05997 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 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 : 91574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91574 -2320.5285 -2320.5285 -510.30508 403.33337 -587.7047 -1346.5439 -2320.5285 0 91600 -2320.5291 -2320.5291 29.465546 33.509341 -55.33449 110.22179 -2320.5291 0 91700 -2320.5292 -2320.5292 -6.5397922 -9.1126729 -7.3999856 -3.1067181 -2320.5292 0 91800 -2320.5292 -2320.5292 0.75858518 1.6543922 0.024897378 0.596466 -2320.5292 0 91900 -2320.5292 -2320.5292 0.44960275 0.87939328 0.89201714 -0.42260216 -2320.5292 0 92000 -2320.5292 -2320.5292 0.064884079 0.02055274 0.063547076 0.11055242 -2320.5292 0 92100 -2320.5292 -2320.5292 0.045880284 0.04468932 0.053035711 0.03991582 -2320.5292 0 92200 -2320.5292 -2320.5292 0.034312185 0.034398686 0.016583581 0.051954287 -2320.5292 0 92300 -2320.5292 -2320.5292 -0.0064262037 -0.01105543 -0.0015827536 -0.006640427 -2320.5292 0 92400 -2320.5292 -2320.5292 -1.9021015e-06 -2.7232166e-06 -8.8700806e-07 -2.0960797e-06 -2320.5292 0 92473 -2320.5292 -2320.5292 -2.8199953e-09 -8.4212508e-08 -1.4761439e-08 9.0513961e-08 -2320.5292 0 Loop time of 1.26734 on 1 procs for 899 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.52849696 -2320.52921468 -2320.52921468 Force two-norm initial, final = 1.70324 1.58712e-10 Force max component initial, final = 1.45343 9.76991e-11 Final line search alpha, max atom move = 1 9.76991e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0288 | 1.0288 | 1.0288 | 0.0 | 81.18 Neigh | 0.083524 | 0.083524 | 0.083524 | 0.0 | 6.59 Comm | 0.044986 | 0.044986 | 0.044986 | 0.0 | 3.55 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.07 Other | | 0.1089 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 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 : 92473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92473 -2320.6413 -2320.6413 -526.60705 424.0475 -614.47777 -1389.3909 -2320.6413 0 92500 -2320.642 -2320.642 -10.934356 -1.9811918 20.793885 -51.615763 -2320.642 0 92600 -2320.642 -2320.642 15.455193 42.782183 -39.484609 43.068004 -2320.642 0 92700 -2320.642 -2320.642 1.584461 2.6624854 0.965713 1.1251847 -2320.642 0 92800 -2320.642 -2320.642 -0.26861123 -0.11262332 -0.46324352 -0.22996684 -2320.642 0 92900 -2320.642 -2320.642 -3.1666105e-05 -0.0004917184 -0.00054574839 0.00094246848 -2320.642 0 93000 -2320.642 -2320.642 3.2801749e-07 3.5127054e-07 3.2834098e-07 3.0444095e-07 -2320.642 0 93024 -2320.642 -2320.642 -5.1526786e-08 -3.8065553e-08 -9.5186161e-08 -2.1328645e-08 -2320.642 0 Loop time of 0.83183 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.64126675 -2320.64203262 -2320.64203262 Force two-norm initial, final = 1.76296 1.85286e-10 Force max component initial, final = 1.49963 1.02736e-10 Final line search alpha, max atom move = 1 1.02736e-10 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62979 | 0.62979 | 0.62979 | 0.0 | 75.71 Neigh | 0.10298 | 0.10298 | 0.10298 | 0.0 | 12.38 Comm | 0.031204 | 0.031204 | 0.031204 | 0.0 | 3.75 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.06 Other | | 0.06719 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59635 ave 59635 max 59635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59635 Ave neighs/atom = 514.095 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 : 93024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93024 -2320.7574 -2320.7574 -541.67145 445.00747 -641.06307 -1428.9588 -2320.7574 0 93100 -2320.7582 -2320.7582 -22.270126 -14.523901 -15.243225 -37.043253 -2320.7582 0 93200 -2320.7582 -2320.7582 -3.1491905 -13.818341 -3.2629165 7.6336861 -2320.7582 0 93300 -2320.7582 -2320.7582 -0.17008879 -0.20945731 -0.1300706 -0.17073845 -2320.7582 0 93400 -2320.7582 -2320.7582 -9.4255634e-05 -4.9812969e-05 -0.00013858328 -9.4370655e-05 -2320.7582 0 93426 -2320.7582 -2320.7582 -0.0018533145 -0.0012301841 -0.0013422083 -0.0029875511 -2320.7582 0 Loop time of 0.619963 on 1 procs for 402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2320.7574059 -2320.75821794 -2320.75821794 Force two-norm initial, final = 1.81945 3.78133e-06 Force max component initial, final = 1.54228 3.2245e-06 Final line search alpha, max atom move = 1 3.2245e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46052 | 0.46052 | 0.46052 | 0.0 | 74.28 Neigh | 0.086545 | 0.086545 | 0.086545 | 0.0 | 13.96 Comm | 0.023568 | 0.023568 | 0.023568 | 0.0 | 3.80 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.06 Other | | 0.04885 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59635 ave 59635 max 59635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59635 Ave neighs/atom = 514.095 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93426 -2320.8766 -2320.8766 -590.20561 453.1296 -737.53038 -1486.216 -2320.8766 0 93500 -2320.8775 -2320.8775 -7.4071078 -8.769445 -44.313622 30.861744 -2320.8775 0 93600 -2320.8775 -2320.8775 0.37041578 2.9333987 2.1865094 -4.0086607 -2320.8775 0 93700 -2320.8775 -2320.8775 1.0348892 -0.029665392 1.348209 1.7861239 -2320.8775 0 93800 -2320.8775 -2320.8775 -0.026993796 -0.033274696 -0.077299688 0.029592995 -2320.8775 0 93900 -2320.8775 -2320.8775 -1.808943e-05 -5.9925868e-05 0.000173984 -0.00016832642 -2320.8775 0 93941 -2320.8775 -2320.8775 4.3713655e-06 2.6968996e-06 -3.523492e-06 1.3940689e-05 -2320.8775 0 Loop time of 0.813906 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 = -2320.87664023 -2320.87750924 -2320.87750924 Force two-norm initial, final = 1.91875 1.58147e-08 Force max component initial, final = 1.60403 1.50458e-08 Final line search alpha, max atom move = 1 1.50458e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58838 | 0.58838 | 0.58838 | 0.0 | 72.29 Neigh | 0.13042 | 0.13042 | 0.13042 | 0.0 | 16.02 Comm | 0.031542 | 0.031542 | 0.031542 | 0.0 | 3.88 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.06 Other | | 0.06297 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59635 ave 59635 max 59635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59635 Ave neighs/atom = 514.095 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93941 -2320.9987 -2320.9987 -567.80639 487.79439 -693.8921 -1497.3214 -2320.9987 0 94000 -2320.9996 -2320.9996 -3.6245718 10.396244 -19.411195 -1.8587641 -2320.9996 0 94100 -2320.9996 -2320.9996 1.152466 0.85963186 1.0340481 1.5637182 -2320.9996 0 94200 -2320.9996 -2320.9996 0.019648138 -0.010051334 0.03030755 0.038688198 -2320.9996 0 94300 -2320.9996 -2320.9996 2.5171254e-06 0.00021420695 -0.0001366673 -6.998827e-05 -2320.9996 0 94400 -2320.9996 -2320.9996 -1.243197e-05 -1.1394722e-05 -1.2885171e-05 -1.3016017e-05 -2320.9996 0 94449 -2320.9996 -2320.9996 6.8492667e-09 -5.7420392e-09 4.7078584e-09 2.1581981e-08 -2320.9996 0 Loop time of 0.746549 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 = -2320.99874982 -2320.99964583 -2320.99964583 Force two-norm initial, final = 1.92209 8.62092e-11 Force max component initial, final = 1.61596 2.42325e-11 Final line search alpha, max atom move = 1 2.42325e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58104 | 0.58104 | 0.58104 | 0.0 | 77.83 Neigh | 0.075387 | 0.075387 | 0.075387 | 0.0 | 10.10 Comm | 0.027597 | 0.027597 | 0.027597 | 0.0 | 3.70 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.06 Other | | 0.06194 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 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 : 94449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94449 -2321.1233 -2321.1233 -578.45315 509.51973 -719.65162 -1525.2276 -2321.1233 0 94500 -2321.1242 -2321.1242 -97.178087 -112.77164 -172.55758 -6.2050368 -2321.1242 0 94600 -2321.1242 -2321.1242 -3.3570175 -2.4408973 -2.616841 -5.0133141 -2321.1242 0 94700 -2321.1242 -2321.1242 0.0003816235 0.0015873305 0.0031308697 -0.0035733298 -2321.1242 0 94800 -2321.1242 -2321.1242 8.9254492e-05 -1.0696549e-05 0.00020819138 7.0268649e-05 -2321.1242 0 94834 -2321.1242 -2321.1242 0.00055899586 0.00046889716 0.00060108126 0.00060700915 -2321.1242 0 Loop time of 0.63117 on 1 procs for 385 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.1233011 -2321.12423335 -2321.12423335 Force two-norm initial, final = 1.9672 1.05353e-06 Force max component initial, final = 1.64602 6.55085e-07 Final line search alpha, max atom move = 1 6.55085e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4412 | 0.4412 | 0.4412 | 0.0 | 69.90 Neigh | 0.11764 | 0.11764 | 0.11764 | 0.0 | 18.64 Comm | 0.024837 | 0.024837 | 0.024837 | 0.0 | 3.94 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.06 Other | | 0.04703 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59731 ave 59731 max 59731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59731 Ave neighs/atom = 514.922 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94834 -2321.2499 -2321.2499 -587.36403 531.50059 -745.02587 -1548.5668 -2321.2499 0 94900 -2321.2509 -2321.2509 -123.36604 -164.82158 -137.66867 -67.60786 -2321.2509 0 95000 -2321.2509 -2321.2509 -0.73376649 1.221566 -6.5831302 3.1602647 -2321.2509 0 95100 -2321.2509 -2321.2509 0.1199821 0.28222151 0.17128258 -0.093557799 -2321.2509 0 95159 -2321.2509 -2321.2509 -0.0087220876 0.025648741 0.026505049 -0.078320053 -2321.2509 0 Loop time of 0.510889 on 1 procs for 325 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.24994227 -2321.25090602 -2321.25090602 Force two-norm initial, final = 2.00787 0.000103279 Force max component initial, final = 1.67114 8.45202e-05 Final line search alpha, max atom move = 1 8.45202e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37335 | 0.37335 | 0.37335 | 0.0 | 73.08 Neigh | 0.077658 | 0.077658 | 0.077658 | 0.0 | 15.20 Comm | 0.019649 | 0.019649 | 0.019649 | 0.0 | 3.85 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.06 Other | | 0.03983 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 95159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95159 -2321.3783 -2321.3783 -594.40393 553.75559 -769.92384 -1567.0435 -2321.3783 0 95200 -2321.3792 -2321.3792 56.281772 -14.28441 122.16471 60.965019 -2321.3792 0 95300 -2321.3793 -2321.3793 -92.327437 -113.97342 -71.476057 -91.532833 -2321.3793 0 95400 -2321.3793 -2321.3793 0.60111153 0.6790287 0.91632889 0.207977 -2321.3793 0 95405 -2321.3793 -2321.3793 -0.35627536 0.19207831 -0.34850445 -0.91239995 -2321.3793 0 Loop time of 0.465474 on 1 procs for 246 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.37827459 -2321.37926459 -2321.37926459 Force two-norm initial, final = 2.04384 0.0012759 Force max component initial, final = 1.69102 0.000984594 Final line search alpha, max atom move = 1 0.000984594 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28251 | 0.28251 | 0.28251 | 0.0 | 60.69 Neigh | 0.13246 | 0.13246 | 0.13246 | 0.0 | 28.46 Comm | 0.019834 | 0.019834 | 0.019834 | 0.0 | 4.26 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.05 Other | | 0.03037 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 95405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95405 -2321.5079 -2321.5079 -599.74836 576.39233 -794.69908 -1580.9383 -2321.5079 0 95500 -2321.5089 -2321.5089 16.494762 31.284464 27.696688 -9.4968646 -2321.5089 0 95600 -2321.5089 -2321.5089 2.523157 2.287178 -0.1718458 5.4541389 -2321.5089 0 95700 -2321.5089 -2321.5089 0.65259588 -0.13909423 0.94287435 1.1540075 -2321.5089 0 95776 -2321.5089 -2321.5089 -0.092070491 -0.06962848 -0.18583367 -0.020749323 -2321.5089 0 Loop time of 0.577582 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 = -2321.50786405 -2321.50887452 -2321.50887452 Force two-norm initial, final = 2.07556 0.000275725 Force max component initial, final = 1.70596 0.000200525 Final line search alpha, max atom move = 1 0.000200525 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42659 | 0.42659 | 0.42659 | 0.0 | 73.86 Neigh | 0.082985 | 0.082985 | 0.082985 | 0.0 | 14.37 Comm | 0.022053 | 0.022053 | 0.022053 | 0.0 | 3.82 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.06 Other | | 0.04552 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 95776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95776 -2321.6383 -2321.6383 -637.19116 580.05465 -820.29649 -1671.3316 -2321.6383 0 95800 -2321.6392 -2321.6392 -139.72193 -3.6218825 -294.10547 -121.43843 -2321.6392 0 95900 -2321.6393 -2321.6393 -1.2071906 -13.529957 4.4932794 5.415106 -2321.6393 0 96000 -2321.6393 -2321.6393 -2.6679081 -1.992554 -0.65027375 -5.3608967 -2321.6393 0 96100 -2321.6393 -2321.6393 -0.0020327989 -0.090642043 0.39670117 -0.31215752 -2321.6393 0 96200 -2321.6393 -2321.6393 -0.0015093682 0.0015412428 -0.00036381535 -0.005705532 -2321.6393 0 96300 -2321.6393 -2321.6393 -0.00054085764 -0.00042925429 -0.00048328485 -0.00071003377 -2321.6393 0 96400 -2321.6393 -2321.6393 -8.0742352e-06 -3.286532e-06 -1.0499118e-05 -1.0437056e-05 -2321.6393 0 96500 -2321.6393 -2321.6393 2.4806049e-08 3.3986671e-06 -4.3240272e-06 9.9977829e-07 -2321.6393 0 96528 -2321.6393 -2321.6393 4.4599945e-07 1.8088443e-07 7.1800841e-07 4.3910551e-07 -2321.6393 0 Loop time of 1.11774 on 1 procs for 752 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.63828247 -2321.63933341 -2321.63933341 Force two-norm initial, final = 2.17027 9.9734e-10 Force max component initial, final = 1.80343 7.74742e-10 Final line search alpha, max atom move = 1 7.74742e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86282 | 0.86282 | 0.86282 | 0.0 | 77.19 Neigh | 0.12128 | 0.12128 | 0.12128 | 0.0 | 10.85 Comm | 0.041415 | 0.041415 | 0.041415 | 0.0 | 3.71 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.06 Other | | 0.09138 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96528 -2321.7691 -2321.7691 -602.91179 622.00073 -841.48013 -1589.256 -2321.7691 0 96600 -2321.7701 -2321.7701 -128.00339 -108.28233 -112.9211 -162.80674 -2321.7701 0 96700 -2321.7701 -2321.7701 8.926646 10.009483 4.3722903 12.398164 -2321.7701 0 96759 -2321.7701 -2321.7701 -0.029551177 -0.032234559 -0.028386876 -0.028032095 -2321.7701 0 Loop time of 0.394273 on 1 procs for 231 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 = -2321.7690669 -2321.77009473 -2321.77009473 Force two-norm initial, final = 2.12021 5.58444e-05 Force max component initial, final = 1.7148 3.47788e-05 Final line search alpha, max atom move = 1 3.47788e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26514 | 0.26514 | 0.26514 | 0.0 | 67.25 Neigh | 0.08456 | 0.08456 | 0.08456 | 0.0 | 21.45 Comm | 0.016016 | 0.016016 | 0.016016 | 0.0 | 4.06 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.06 Other | | 0.02827 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 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 : 96759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96759 -2321.8995 -2321.8995 -600.86187 645.07964 -863.8539 -1583.8114 -2321.8995 0 96800 -2321.9005 -2321.9005 -20.861804 24.917062 12.878807 -100.38128 -2321.9005 0 96900 -2321.9006 -2321.9006 3.0623486 5.0796979 -6.8832216 10.990569 -2321.9006 0 97000 -2321.9006 -2321.9006 -0.01287929 -0.076778619 0.63703118 -0.59889043 -2321.9006 0 97100 -2321.9006 -2321.9006 -0.34892741 -0.4517598 -0.18382755 -0.41119489 -2321.9006 0 97200 -2321.9006 -2321.9006 0.00060161711 0.0011407668 -0.0016428618 0.0023069463 -2321.9006 0 97300 -2321.9006 -2321.9006 0.0006201708 0.00084618849 -3.3221797e-05 0.0010475457 -2321.9006 0 97352 -2321.9006 -2321.9006 8.1655523e-06 -1.1439476e-05 -6.4611242e-05 0.00010054737 -2321.9006 0 Loop time of 0.890076 on 1 procs for 593 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2321.89954923 -2321.90057392 -2321.90057392 Force two-norm initial, final = 2.13356 1.35705e-07 Force max component initial, final = 1.70887 1.08487e-07 Final line search alpha, max atom move = 1 1.08487e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67873 | 0.67873 | 0.67873 | 0.0 | 76.26 Neigh | 0.10502 | 0.10502 | 0.10502 | 0.0 | 11.80 Comm | 0.033128 | 0.033128 | 0.033128 | 0.0 | 3.72 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.06 Other | | 0.0725 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97352 -2322.0292 -2322.0292 -578.74856 664.9401 -934.14385 -1467.0419 -2322.0292 0 97400 -2322.0302 -2322.0302 -3.900251 -9.8010013 -27.408867 25.509116 -2322.0302 0 97500 -2322.0302 -2322.0302 -2.9688082 -18.075278 6.5613638 2.6074901 -2322.0302 0 97600 -2322.0302 -2322.0302 -0.064229851 0.19667253 -0.63601138 0.2466493 -2322.0302 0 97700 -2322.0302 -2322.0302 0.012098997 0.1147267 0.002403937 -0.080833646 -2322.0302 0 97786 -2322.0302 -2322.0302 -0.00048312843 0.0025198212 -0.0028080899 -0.0011611166 -2322.0302 0 Loop time of 0.671242 on 1 procs for 434 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.02922776 -2322.03024184 -2322.03024184 Force two-norm initial, final = 2.07624 4.43373e-06 Force max component initial, final = 1.58282 3.02966e-06 Final line search alpha, max atom move = 1 3.02966e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49692 | 0.49692 | 0.49692 | 0.0 | 74.03 Neigh | 0.096016 | 0.096016 | 0.096016 | 0.0 | 14.30 Comm | 0.025251 | 0.025251 | 0.025251 | 0.0 | 3.76 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.06 Other | | 0.05256 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 105 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 : 97786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97786 -2322.1576 -2322.1576 -536.54798 723.24371 -906.22386 -1426.6638 -2322.1576 0 97800 -2322.1584 -2322.1584 -11.06283 -15.787853 -347.84806 330.44742 -2322.1584 0 97900 -2322.1585 -2322.1585 17.115527 34.152439 16.483773 0.71036869 -2322.1585 0 98000 -2322.1585 -2322.1585 0.38222029 -0.083585271 0.82166483 0.40858131 -2322.1585 0 98100 -2322.1585 -2322.1585 0.074480734 0.24958985 0.172858 -0.19900565 -2322.1585 0 98200 -2322.1585 -2322.1585 0.00097609126 0.0020423294 0.0020222631 -0.0011363188 -2322.1585 0 98224 -2322.1585 -2322.1585 1.2938423e-05 0.00038527929 -0.00025809209 -8.8371938e-05 -2322.1585 0 Loop time of 0.662429 on 1 procs for 438 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.15755054 -2322.15850337 -2322.15850337 Force two-norm initial, final = 2.04957 5.29112e-07 Force max component initial, final = 1.5392 4.15643e-07 Final line search alpha, max atom move = 1 4.15643e-07 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50275 | 0.50275 | 0.50275 | 0.0 | 75.89 Neigh | 0.08101 | 0.08101 | 0.08101 | 0.0 | 12.23 Comm | 0.024774 | 0.024774 | 0.024774 | 0.0 | 3.74 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.06 Other | | 0.05337 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 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 : 98224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98224 -2322.2836 -2322.2836 -577.92522 715.06636 -925.28412 -1523.5579 -2322.2836 0 98300 -2322.2846 -2322.2846 -27.112706 34.970094 -195.51564 79.207424 -2322.2846 0 98400 -2322.2846 -2322.2846 -5.0110733 -3.5212226 -9.403582 -2.1084152 -2322.2846 0 98500 -2322.2846 -2322.2846 -0.022213571 -0.0073237098 -0.053116559 -0.0062004441 -2322.2846 0 98600 -2322.2846 -2322.2846 -0.00017088542 -0.00017367738 -0.00015766457 -0.00018131432 -2322.2846 0 98685 -2322.2846 -2322.2846 -1.0148963e-06 -3.1713561e-07 -1.4157381e-06 -1.3118152e-06 -2322.2846 0 Loop time of 0.713366 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 = -2322.28364374 -2322.28460415 -2322.28460415 Force two-norm initial, final = 2.13371 2.11343e-09 Force max component initial, final = 1.64368 1.52735e-09 Final line search alpha, max atom move = 1 1.52735e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52847 | 0.52847 | 0.52847 | 0.0 | 74.08 Neigh | 0.10102 | 0.10102 | 0.10102 | 0.0 | 14.16 Comm | 0.027294 | 0.027294 | 0.027294 | 0.0 | 3.83 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.06 Other | | 0.05609 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98685 -2322.4069 -2322.4069 -563.93097 738.55201 -943.42448 -1486.9204 -2322.4069 0 98700 -2322.4076 -2322.4076 22.212598 228.22475 -143.06813 -18.518825 -2322.4076 0 98800 -2322.4078 -2322.4078 5.6378547 6.081604 6.6172195 4.2147404 -2322.4078 0 98900 -2322.4078 -2322.4078 0.8706408 0.69063534 0.38558607 1.535701 -2322.4078 0 99000 -2322.4078 -2322.4078 0.32631832 0.40145743 0.11848252 0.45901499 -2322.4078 0 99089 -2322.4078 -2322.4078 0.00032140577 0.00059377558 7.640016e-05 0.00029404156 -2322.4078 0 Loop time of 0.642624 on 1 procs for 404 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.40687562 -2322.40779538 -2322.40779538 Force two-norm initial, final = 2.11931 1.35377e-06 Force max component initial, final = 1.6041 6.40526e-07 Final line search alpha, max atom move = 1 6.40526e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46406 | 0.46406 | 0.46406 | 0.0 | 72.21 Neigh | 0.10516 | 0.10516 | 0.10516 | 0.0 | 16.36 Comm | 0.023995 | 0.023995 | 0.023995 | 0.0 | 3.73 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.06 Other | | 0.04895 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 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 : 99089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99089 -2322.5264 -2322.5264 -546.50727 761.99431 -960.20751 -1441.3086 -2322.5264 0 99100 -2322.5272 -2322.5272 388.64939 374.93077 221.85115 569.16625 -2322.5272 0 99200 -2322.5273 -2322.5273 2.3424992 -1.8214134 1.1970528 7.6518582 -2322.5273 0 99300 -2322.5273 -2322.5273 -0.17256079 0.037801994 -0.34055478 -0.2149296 -2322.5273 0 99400 -2322.5273 -2322.5273 -0.0016487064 -0.034205679 0.0028073196 0.026452241 -2322.5273 0 99497 -2322.5273 -2322.5273 -1.7547847e-05 1.3640253e-05 -4.6165095e-05 -2.0118701e-05 -2322.5273 0 Loop time of 0.623374 on 1 procs for 408 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 = -2322.52644418 -2322.52731373 -2322.52731373 Force two-norm initial, final = 2.09749 5.80024e-08 Force max component initial, final = 1.55484 4.98014e-08 Final line search alpha, max atom move = 1 4.98014e-08 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46764 | 0.46764 | 0.46764 | 0.0 | 75.02 Neigh | 0.081199 | 0.081199 | 0.081199 | 0.0 | 13.03 Comm | 0.023666 | 0.023666 | 0.023666 | 0.0 | 3.80 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.06 Other | | 0.05041 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99497 -2322.6416 -2322.6416 -560.4875 703.24775 -993.1389 -1391.5713 -2322.6416 0 99500 -2322.6417 -2322.6417 159.32287 -584.42749 725.93955 336.45656 -2322.6417 0 99600 -2322.6424 -2322.6424 5.672976 9.442284 1.9857632 5.5908808 -2322.6424 0 99700 -2322.6425 -2322.6425 -0.34265612 -0.83346541 -0.96409847 0.76959553 -2322.6425 0 99800 -2322.6425 -2322.6425 -0.0027736227 -0.0075844902 -0.0052676253 0.0045312474 -2322.6425 0 99900 -2322.6425 -2322.6425 8.9108378e-05 8.5339321e-05 8.1105931e-05 0.00010087988 -2322.6425 0 99932 -2322.6425 -2322.6425 -3.1053504e-07 2.4901072e-07 -1.0669523e-06 -1.1366355e-07 -2322.6425 0 Loop time of 0.66593 on 1 procs for 435 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.64163863 -2322.64245205 -2322.64245205 Force two-norm initial, final = 2.04806 2.49166e-09 Force max component initial, final = 1.50114 1.15096e-09 Final line search alpha, max atom move = 1 1.15096e-09 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49658 | 0.49658 | 0.49658 | 0.0 | 74.57 Neigh | 0.09029 | 0.09029 | 0.09029 | 0.0 | 13.56 Comm | 0.025274 | 0.025274 | 0.025274 | 0.0 | 3.80 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.06 Other | | 0.05328 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 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 : 99932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99932 -2322.7516 -2322.7516 -501.00725 807.85017 -989.41163 -1321.4603 -2322.7516 0 100000 -2322.7523 -2322.7523 -11.575733 -13.003439 -17.266194 -4.4575653 -2322.7523 0 100100 -2322.7523 -2322.7523 2.733079 4.9510001 -1.357869 4.6061061 -2322.7523 0 100200 -2322.7523 -2322.7523 -0.20285685 -1.1473417 -0.37963478 0.91840593 -2322.7523 0 100300 -2322.7523 -2322.7523 -0.00069073074 0.0013255075 -0.0037472086 0.00034950883 -2322.7523 0 100344 -2322.7523 -2322.7523 -0.00011477929 -0.00053921896 -0.00038737303 0.00058225412 -2322.7523 0 Loop time of 0.648932 on 1 procs for 412 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 = -2322.75159537 -2322.75233779 -2322.75233779 Force two-norm initial, final = 2.03157 9.59097e-07 Force max component initial, final = 1.42546 6.28084e-07 Final line search alpha, max atom move = 1 6.28084e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47266 | 0.47266 | 0.47266 | 0.0 | 72.84 Neigh | 0.099882 | 0.099882 | 0.099882 | 0.0 | 15.39 Comm | 0.025062 | 0.025062 | 0.025062 | 0.0 | 3.86 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.06 Other | | 0.05085 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 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 : 100344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100344 -2322.8554 -2322.8554 -472.3214 830.64386 -1001.3092 -1246.2988 -2322.8554 0 100400 -2322.856 -2322.856 11.620328 64.012454 -11.859511 -17.29196 -2322.856 0 100500 -2322.856 -2322.856 1.3800091 2.5413592 -0.27628547 1.8749537 -2322.856 0 100600 -2322.856 -2322.856 0.13767846 0.0767272 -0.081645997 0.41795418 -2322.856 0 100638 -2322.856 -2322.856 0.16182552 -0.11828642 0.28503354 0.31872944 -2322.856 0 Loop time of 0.488258 on 1 procs for 294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2322.85536408 -2322.85603137 -2322.85603137 Force two-norm initial, final = 1.98799 0.000533875 Force max component initial, final = 1.34435 0.000343807 Final line search alpha, max atom move = 1 0.000343807 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33647 | 0.33647 | 0.33647 | 0.0 | 68.91 Neigh | 0.095985 | 0.095985 | 0.095985 | 0.0 | 19.66 Comm | 0.019426 | 0.019426 | 0.019426 | 0.0 | 3.98 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.06 Other | | 0.03602 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100638 -2322.952 -2322.952 -439.44188 852.88801 -1011.0073 -1160.2063 -2322.952 0 100700 -2322.9526 -2322.9526 9.2909608 -2.704162 27.190712 3.3863326 -2322.9526 0 100800 -2322.9526 -2322.9526 -7.3734789 -25.7953 -0.39299387 4.067857 -2322.9526 0 100900 -2322.9526 -2322.9526 -0.12271508 0.013341747 0.21851557 -0.60000255 -2322.9526 0 101000 -2322.9526 -2322.9526 0.0074956129 0.002297314 0.0031709805 0.017018544 -2322.9526 0 101100 -2322.9526 -2322.9526 -2.0941636e-07 -5.6560503e-05 -1.1926879e-06 5.7124942e-05 -2322.9526 0 101173 -2322.9526 -2322.9526 -1.6219243e-08 -7.2861887e-08 -6.6090753e-08 9.029491e-08 -2322.9526 0 Loop time of 0.814601 on 1 procs for 535 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 = -2322.95204126 -2322.95262803 -2322.95262803 Force two-norm initial, final = 1.93757 2.08172e-10 Force max component initial, final = 1.25145 9.73965e-11 Final line search alpha, max atom move = 1 9.73965e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61178 | 0.61178 | 0.61178 | 0.0 | 75.10 Neigh | 0.10684 | 0.10684 | 0.10684 | 0.0 | 13.12 Comm | 0.03006 | 0.03006 | 0.03006 | 0.0 | 3.69 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.06 Other | | 0.06533 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101173 -2323.0407 -2323.0407 -402.75997 874.81859 -1019.2397 -1063.8588 -2323.0407 0 101200 -2323.0412 -2323.0412 16.917585 67.074003 -5.3735868 -10.947662 -2323.0412 0 101300 -2323.0412 -2323.0412 4.0354681 6.6966122 0.95519437 4.4545978 -2323.0412 0 101400 -2323.0412 -2323.0412 -0.0051486241 -0.015884012 -0.0013317088 0.0017698481 -2323.0412 0 101443 -2323.0412 -2323.0412 0.00057085092 0.0016265131 -0.00027325355 0.00035929319 -2323.0412 0 Loop time of 0.438392 on 1 procs for 270 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 = -2323.04069835 -2323.04119982 -2323.04119982 Force two-norm initial, final = 1.88256 1.88688e-06 Force max component initial, final = 1.14749 1.75426e-06 Final line search alpha, max atom move = 1 1.75426e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30978 | 0.30978 | 0.30978 | 0.0 | 70.66 Neigh | 0.07758 | 0.07758 | 0.07758 | 0.0 | 17.70 Comm | 0.017287 | 0.017287 | 0.017287 | 0.0 | 3.94 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.06 Other | | 0.03342 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 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 : 101443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101443 -2323.1204 -2323.1204 -361.71406 895.9263 -1025.0036 -956.06489 -2323.1204 0 101500 -2323.1208 -2323.1208 16.504911 47.700591 5.9170892 -4.1029491 -2323.1208 0 101600 -2323.1208 -2323.1208 2.2624236 12.509134 0.99779497 -6.7196577 -2323.1208 0 101700 -2323.1208 -2323.1208 0.18733973 0.40864635 -0.48128532 0.63465815 -2323.1208 0 101800 -2323.1208 -2323.1208 1.0017257 1.6668311 0.63908649 0.69925959 -2323.1208 0 101900 -2323.1208 -2323.1208 -0.00025967749 0.00035154448 -0.0010354526 -9.5124399e-05 -2323.1208 0 101950 -2323.1208 -2323.1208 -2.5696782e-07 6.3363645e-06 -5.5406275e-06 -1.5666405e-06 -2323.1208 0 Loop time of 0.772186 on 1 procs for 507 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 = -2323.12038781 -2323.12080292 -2323.12080292 Force two-norm initial, final = 1.82297 1.411e-08 Force max component initial, final = 1.10556 6.83388e-09 Final line search alpha, max atom move = 1 6.83388e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58081 | 0.58081 | 0.58081 | 0.0 | 75.22 Neigh | 0.099721 | 0.099721 | 0.099721 | 0.0 | 12.91 Comm | 0.029014 | 0.029014 | 0.029014 | 0.0 | 3.76 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.06 Other | | 0.06209 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 108 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 : 101950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101950 -2323.1902 -2323.1902 -316.43578 916.17087 -1028.4637 -837.01453 -2323.1902 0 102000 -2323.1905 -2323.1905 7.3899546 -4.2563398 45.605724 -19.17952 -2323.1905 0 102100 -2323.1905 -2323.1905 -2.8242934 -3.2708424 -1.801884 -3.4001539 -2323.1905 0 102110 -2323.1905 -2323.1905 0.4502105 -0.70458524 0.69271367 1.3625031 -2323.1905 0 Loop time of 0.297594 on 1 procs for 160 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 = -2323.19015633 -2323.19048629 -2323.19048629 Force two-norm initial, final = 1.76113 0.00218323 Force max component initial, final = 1.10927 0.00146956 Final line search alpha, max atom move = 1 0.00146956 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18344 | 0.18344 | 0.18344 | 0.0 | 61.64 Neigh | 0.081265 | 0.081265 | 0.081265 | 0.0 | 27.31 Comm | 0.012691 | 0.012691 | 0.012691 | 0.0 | 4.26 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.05 Other | | 0.02002 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 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 : 102110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102110 -2323.2491 -2323.2491 -266.47445 934.65479 -1028.7854 -705.29279 -2323.2491 0 102200 -2323.2493 -2323.2493 -3.1552916 -2.2004595 -0.83497862 -6.4304369 -2323.2493 0 102300 -2323.2493 -2323.2493 -0.93345316 -1.2695861 -0.93812404 -0.5926493 -2323.2493 0 102391 -2323.2493 -2323.2493 -0.0033516942 -0.018496691 0.0074527833 0.00098882542 -2323.2493 0 Loop time of 0.446986 on 1 procs for 281 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 = -2323.24905094 -2323.24930226 -2323.24930226 Force two-norm initial, final = 1.69785 2.17196e-05 Force max component initial, final = 1.10959 1.99483e-05 Final line search alpha, max atom move = 1 1.99483e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32145 | 0.32145 | 0.32145 | 0.0 | 71.91 Neigh | 0.073557 | 0.073557 | 0.073557 | 0.0 | 16.46 Comm | 0.017319 | 0.017319 | 0.017319 | 0.0 | 3.87 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.06 Other | | 0.03434 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 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 : 102391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102391 -2323.2961 -2323.2961 -213.25936 953.36934 -1028.0299 -565.1175 -2323.2961 0 102400 -2323.2963 -2323.2963 39.092787 3.0619267 63.916067 50.300367 -2323.2963 0 102500 -2323.2963 -2323.2963 -1.1509454 -1.6582708 -1.524377 -0.27018845 -2323.2963 0 102600 -2323.2963 -2323.2963 -3.7249369 -1.7177607 -6.3739746 -3.0830754 -2323.2963 0 102690 -2323.2963 -2323.2963 -0.043527138 -0.039993051 -0.032248542 -0.058339823 -2323.2963 0 Loop time of 0.464281 on 1 procs for 299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.29613929 -2323.29631674 -2323.29631674 Force two-norm initial, final = 1.6415 8.48571e-05 Force max component initial, final = 1.10876 6.29215e-05 Final line search alpha, max atom move = 1 6.29215e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34485 | 0.34485 | 0.34485 | 0.0 | 74.28 Neigh | 0.064428 | 0.064428 | 0.064428 | 0.0 | 13.88 Comm | 0.017685 | 0.017685 | 0.017685 | 0.0 | 3.81 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.06 Other | | 0.03698 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 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 : 102690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102690 -2323.3305 -2323.3305 -155.5602 969.94346 -1024.0053 -412.61874 -2323.3305 0 102700 -2323.3306 -2323.3306 -16.57957 81.540768 7.4052374 -138.68471 -2323.3306 0 102800 -2323.3306 -2323.3306 1.9091326 1.1836694 2.6840584 1.8596699 -2323.3306 0 102900 -2323.3306 -2323.3306 -0.05686823 -0.028326029 -0.077130845 -0.065147816 -2323.3306 0 103000 -2323.3306 -2323.3306 -0.00013379298 0.00013554065 -0.0003354676 -0.00020145198 -2323.3306 0 103100 -2323.3306 -2323.3306 -1.7090324e-07 -6.5191149e-07 -5.5639904e-07 6.9560082e-07 -2323.3306 0 103137 -2323.3306 -2323.3306 8.1783695e-07 1.3884731e-07 4.9262598e-07 1.8220376e-06 -2323.3306 0 Loop time of 0.640987 on 1 procs for 447 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 = -2323.3305052 -2323.33062271 -2323.33062271 Force two-norm initial, final = 1.59107 2.0474e-09 Force max component initial, final = 1.10441 1.9651e-09 Final line search alpha, max atom move = 1 1.9651e-09 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51143 | 0.51143 | 0.51143 | 0.0 | 79.79 Neigh | 0.051427 | 0.051427 | 0.051427 | 0.0 | 8.02 Comm | 0.023134 | 0.023134 | 0.023134 | 0.0 | 3.61 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.07 Other | | 0.05447 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 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 : 103137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103137 -2323.3513 -2323.3513 -93.875904 984.973 -1017.2571 -249.34361 -2323.3513 0 103200 -2323.3514 -2323.3514 7.3298882 0.11618499 15.142955 6.7305248 -2323.3514 0 103300 -2323.3514 -2323.3514 -0.40474889 0.25129416 -1.383988 -0.08155286 -2323.3514 0 103352 -2323.3514 -2323.3514 -0.11717164 0.5900121 -0.49657097 -0.44495604 -2323.3514 0 Loop time of 0.312962 on 1 procs for 215 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.35127897 -2323.35135295 -2323.35135295 Force two-norm initial, final = 1.55292 0.00113134 Force max component initial, final = 1.09712 0.000636299 Final line search alpha, max atom move = 1 0.000636299 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24193 | 0.24193 | 0.24193 | 0.0 | 77.30 Neigh | 0.032744 | 0.032744 | 0.032744 | 0.0 | 10.46 Comm | 0.011717 | 0.011717 | 0.011717 | 0.0 | 3.74 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.06 Other | | 0.02633 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103352 -2323.3576 -2323.3576 -28.672629 998.76273 -1008.3741 -76.406543 -2323.3576 0 103400 -2323.3577 -2323.3577 0.98298164 0.6252892 2.0219843 0.30167145 -2323.3577 0 103464 -2323.3577 -2323.3577 -0.013285266 -0.025940162 -0.02071648 0.0068008429 -2323.3577 0 Loop time of 0.150286 on 1 procs for 112 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 = -2323.357643 -2323.35769415 -2323.35769415 Force two-norm initial, final = 1.53312 5.45704e-05 Force max component initial, final = 1.08753 2.79752e-05 Final line search alpha, max atom move = 1 2.79752e-05 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12585 | 0.12585 | 0.12585 | 0.0 | 83.74 Neigh | 0.0054901 | 0.0054901 | 0.0054901 | 0.0 | 3.65 Comm | 0.0052378 | 0.0052378 | 0.0052378 | 0.0 | 3.49 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.07 Other | | 0.01359 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 6 Dangerous builds = 3 All done Total wall time: 0:02:35 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.90574 3.90574 3.90574 Created orthogonal box = (0 0 0) to (4.78353 2.76178 130.789) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.37805 5.52355 6.76494 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 = 12.1206 ghost atom cutoff = 12.1206 binsize = 6.0603, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2278.9159 -2278.9159 190106.97 -15004.282 -15004.282 600329.47 -2278.9159 0 100 -2314.0589 -2314.0589 304.68649 536.23297 2.4191611 375.40734 -2314.0589 0 200 -2314.2885 -2314.2885 564.42125 1598.8966 -2576.7226 2671.0898 -2314.2885 0 300 -2314.3161 -2314.3161 998.19385 1003.0741 403.84421 1587.6632 -2314.3161 0 400 -2314.3508 -2314.3508 39.585476 7.0412442 95.399939 16.315244 -2314.3508 0 500 -2314.3553 -2314.3553 25.260377 14.171309 51.551424 10.058397 -2314.3553 0 600 -2314.3553 -2314.3553 6.5044123 13.82967 -10.271936 15.955503 -2314.3553 0 700 -2314.7075 -2314.7075 1328.9755 1060.7457 4038.0938 -1111.9128 -2314.7075 0 800 -2320.5781 -2320.5781 4843.4143 8054.1469 12998.421 -6522.3248 -2320.5781 0 900 -2321.6992 -2321.6992 7661.6657 15303.426 -5234.4017 12915.973 -2321.6992 0 1000 -2322.1063 -2322.1063 -1289.624 -3674.9529 -2761.7656 2567.8466 -2322.1063 0 1100 -2322.3794 -2322.3794 -3343.2572 -963.02301 -6455.3635 -2611.3852 -2322.3794 0 1200 -2322.5963 -2322.5963 -2866.4686 -8850.218 2372.0662 -2121.254 -2322.5963 0 1300 -2322.7426 -2322.7426 681.99661 -1528.8499 1894.6741 1680.1656 -2322.7426 0 1400 -2322.7567 -2322.7567 -169.22897 248.50084 -547.47706 -208.71069 -2322.7567 0 1500 -2322.7656 -2322.7656 85.35202 174.67677 -1053.2537 1134.6329 -2322.7656 0 1600 -2322.7703 -2322.7703 -43.723614 -40.467565 20.798104 -111.50138 -2322.7703 0 1700 -2322.7775 -2322.7775 -119.1209 247.72491 -696.4753 91.387686 -2322.7775 0 1800 -2322.7781 -2322.7781 9.1465588 11.4552 -1.0326391 17.017116 -2322.7781 0 1900 -2322.7781 -2322.7781 -6.5474241 -3.6585695 -11.452603 -4.5311001 -2322.7781 0 2000 -2322.7781 -2322.7781 -8.0567078 -23.402133 1.2919942 -2.0599842 -2322.7781 0 2100 -2322.7781 -2322.7781 3.9986207 5.1367421 2.2577249 4.6013951 -2322.7781 0 2200 -2322.7781 -2322.7781 18.163758 34.811402 -7.9744678 27.65434 -2322.7781 0 2300 -2322.7781 -2322.7781 -4.8241576 -2.5699659 -2.547163 -9.3553438 -2322.7781 0 2400 -2322.7781 -2322.7781 2.1633037 0.51602785 -0.29162463 6.265508 -2322.7781 0 2500 -2322.7781 -2322.7781 -0.3168698 -0.53170507 -0.20353394 -0.2153704 -2322.7781 0 2600 -2322.7781 -2322.7781 -0.38549902 -0.42924593 -0.64233589 -0.084915245 -2322.7781 0 2700 -2322.7781 -2322.7781 -0.12585246 -0.090767772 -0.1242507 -0.16253892 -2322.7781 0 2800 -2322.7781 -2322.7781 -0.32771346 -0.27738953 -0.37470541 -0.33104545 -2322.7781 0 2846 -2322.7781 -2322.7781 0.25974455 0.24315051 0.13567019 0.40041295 -2322.7781 0 Loop time of 5.06636 on 1 procs for 2846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2278.91594814 -2322.77813379 -2322.77813379 Force two-norm initial, final = 708.501 0.0005447 Force max component initial, final = 647.422 0.000431824 Final line search alpha, max atom move = 1 0.000431824 Iterations, force evaluations = 2846 5687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1888 | 3.1888 | 3.1888 | 0.0 | 62.94 Neigh | 1.3115 | 1.3115 | 1.3115 | 0.0 | 25.89 Comm | 0.21259 | 0.21259 | 0.21259 | 0.0 | 4.20 Output | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3529 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1436 Dangerous builds = 894 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2846 -2278.6574 -2278.6574 189138.62 39450.291 -67872.312 595837.88 -2278.6574 0 2900 -2312.7102 -2312.7102 2155.4232 2491.0452 791.26277 3183.9616 -2312.7102 0 3000 -2313.4928 -2313.4928 -8472.3286 -6813.0632 -17975.215 -628.70779 -2313.4928 0 3100 -2314.2034 -2314.2034 2686.7435 -7261.1734 15421.908 -100.50396 -2314.2034 0 3200 -2320.6628 -2320.6628 511.68873 1432.8076 1317.3838 -1215.1252 -2320.6628 0 3300 -2322.2236 -2322.2236 783.1328 102.35377 3120.3342 -873.28959 -2322.2236 0 3400 -2322.6111 -2322.6111 -201.65886 1325.1292 -1092.5665 -837.53929 -2322.6111 0 3500 -2322.878 -2322.878 2612.6416 4537.1653 -2041.124 5341.8834 -2322.878 0 3600 -2323.0894 -2323.0894 508.46799 237.84652 189.18154 1098.3759 -2323.0894 0 3700 -2323.1588 -2323.1588 -522.17695 -495.203 -614.34645 -456.98141 -2323.1588 0 3800 -2323.1979 -2323.1979 1024.9861 654.68074 2056.05 364.22772 -2323.1979 0 3900 -2323.2987 -2323.2987 -11.786121 -133.66238 -92.869996 191.17401 -2323.2987 0 4000 -2323.301 -2323.301 -50.307721 38.065587 12.455693 -201.44444 -2323.301 0 4100 -2323.3018 -2323.3018 63.845267 -132.89761 -164.95355 489.38696 -2323.3018 0 4200 -2323.3028 -2323.3028 -62.687952 -60.086144 -11.904533 -116.07318 -2323.3028 0 4300 -2323.3028 -2323.3028 -11.494588 -6.8192192 -1.1190287 -26.545515 -2323.3028 0 4400 -2323.3028 -2323.3028 -7.9948573 -21.870594 -13.635966 11.521988 -2323.3028 0 4500 -2323.3028 -2323.3028 -4.4315681 -8.5492619 -0.53469064 -4.2107518 -2323.3028 0 4600 -2323.3028 -2323.3028 15.266384 18.881754 24.381562 2.5358367 -2323.3028 0 4700 -2323.3028 -2323.3028 -4.2707161 0.16003812 -4.1274851 -8.8447014 -2323.3028 0 4800 -2323.3028 -2323.3028 0.17331376 0.62776029 -0.28135727 0.17353825 -2323.3028 0 4900 -2323.3028 -2323.3028 -1.0132375 -0.58366107 -1.0004125 -1.4556388 -2323.3028 0 5000 -2323.3028 -2323.3028 0.024864817 0.051366885 -0.13621057 0.15943813 -2323.3028 0 5100 -2323.3028 -2323.3028 0.018187864 0.023956771 0.01956124 0.011045581 -2323.3028 0 5200 -2323.3028 -2323.3028 0.00012478278 0.00048424906 -0.00041067992 0.0003007792 -2323.3028 0 5300 -2323.3028 -2323.3028 0.0010899168 0.0015932627 0.0010282528 0.00064823484 -2323.3028 0 5400 -2323.3028 -2323.3028 -1.6793906e-07 -7.7851174e-06 6.6499422e-06 6.3135802e-07 -2323.3028 0 5434 -2323.3028 -2323.3028 -8.1960485e-06 -3.3753881e-05 1.0094793e-05 -9.2905774e-07 -2323.3028 0 Loop time of 4.3394 on 1 procs for 2588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2278.65743188 -2323.30281456 -2323.30281456 Force two-norm initial, final = 707.224 4.02487e-08 Force max component initial, final = 642.667 3.63207e-08 Final line search alpha, max atom move = 1 3.63207e-08 Iterations, force evaluations = 2588 5172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8687 | 2.8687 | 2.8687 | 0.0 | 66.11 Neigh | 0.97174 | 0.97174 | 0.97174 | 0.0 | 22.39 Comm | 0.1802 | 0.1802 | 0.1802 | 0.0 | 4.15 Output | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3181 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1079 Dangerous builds = 688 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5434 -2317.9656 -2317.9656 25142.828 -29286.794 39636.621 65078.659 -2317.9656 0 5500 -2319.1877 -2319.1877 2592.3286 2293.664 4691.6963 791.62561 -2319.1877 0 5600 -2319.2119 -2319.2119 74.3283 916.81868 -408.91945 -284.91433 -2319.2119 0 5700 -2319.2124 -2319.2124 -74.897062 -60.07345 -46.598866 -118.01887 -2319.2124 0 5800 -2319.2124 -2319.2124 1.7020695 -16.865662 10.116003 11.855867 -2319.2124 0 5900 -2319.2125 -2319.2125 -6.4363235 -4.6214742 -10.198981 -4.4885154 -2319.2125 0 6000 -2319.2125 -2319.2125 -0.073652041 -0.15115338 -0.33534699 0.26554425 -2319.2125 0 6100 -2319.2125 -2319.2125 -0.058013661 -0.091418479 -0.083107864 0.00048536171 -2319.2125 0 6200 -2319.2125 -2319.2125 5.4083702e-05 0.0010967522 -0.0012028901 0.00026838906 -2319.2125 0 6292 -2319.2125 -2319.2125 -7.2417591e-08 -8.0649024e-07 -4.5162641e-07 1.0408639e-06 -2319.2125 0 Loop time of 1.43384 on 1 procs for 858 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2317.96558884 -2319.21245795 -2319.21245795 Force two-norm initial, final = 90.6946 1.51564e-09 Force max component initial, final = 70.1847 1.12224e-09 Final line search alpha, max atom move = 1 1.12224e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98892 | 0.98892 | 0.98892 | 0.0 | 68.97 Neigh | 0.27955 | 0.27955 | 0.27955 | 0.0 | 19.50 Comm | 0.057442 | 0.057442 | 0.057442 | 0.0 | 4.01 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.06 Other | | 0.1069 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 304 Dangerous builds = 191 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6292 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6292 -2319.2108 -2319.2108 9.2283366 -6.5377329 9.854057 24.368686 -2319.2108 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 6292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6292 -2319.2108 -2319.2108 9.2283366 -6.5377329 9.854057 24.368686 -2319.2108 0 6300 -2319.2108 -2319.2108 -1.8316897 4.7389298 -4.0037254 -6.2302737 -2319.2108 0 6338 -2319.2108 -2319.2108 -0.091790046 -0.010464475 -0.16181066 -0.103095 -2319.2108 0 Loop time of 0.066781 on 1 procs for 46 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 = -2319.21079909 -2319.21079933 -2319.21079933 Force two-norm initial, final = 0.0304434 0.00041922 Force max component initial, final = 0.0263119 0.000174714 Final line search alpha, max atom move = 1 0.000174714 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05323 | 0.05323 | 0.05323 | 0.0 | 79.71 Neigh | 0.0055041 | 0.0055041 | 0.0055041 | 0.0 | 8.24 Comm | 0.0024233 | 0.0024233 | 0.0024233 | 0.0 | 3.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.06 Other | | 0.005569 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6338 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6338 -2319.2105 -2319.2105 2.5072487 -2.0339811 2.8635696 6.6921575 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 6338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6338 -2319.2105 -2319.2105 2.5072487 -2.0339811 2.8635696 6.6921575 -2319.2105 0 6364 -2319.2105 -2319.2105 -0.35292221 0.32043534 -1.3904539 0.011251918 -2319.2105 0 Loop time of 0.0344789 on 1 procs for 26 steps with 116 atoms 104.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21052257 -2319.2105226 -2319.2105226 Force two-norm initial, final = 0.00859833 0.00157846 Force max component initial, final = 0.00722581 0.00150133 Final line search alpha, max atom move = 1 0.00150133 Iterations, force evaluations = 26 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030171 | 0.030171 | 0.030171 | 0.0 | 87.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.07 Other | | 0.003139 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6364 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6364 -2319.2116 -2319.2116 -4.3831693 2.8098695 -5.1925306 -10.766847 -2319.2116 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59707 ave 59707 max 59707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59707 Ave neighs/atom = 514.716 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 : 6364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6364 -2319.2116 -2319.2116 -4.3831693 2.8098695 -5.1925306 -10.766847 -2319.2116 0 6400 -2319.2116 -2319.2116 0.35892419 0.60147095 0.40162245 0.073679162 -2319.2116 0 6500 -2319.2116 -2319.2116 0.0042249741 0.063259927 0.020756859 -0.071341864 -2319.2116 0 6579 -2319.2116 -2319.2116 -0.028429411 -0.023752238 -0.041706065 -0.01982993 -2319.2116 0 Loop time of 0.283887 on 1 procs for 215 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21162789 -2319.21162793 -2319.21162793 Force two-norm initial, final = 0.0136299 6.25155e-05 Force max component initial, final = 0.0116254 4.50318e-05 Final line search alpha, max atom move = 1 4.50318e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24628 | 0.24628 | 0.24628 | 0.0 | 86.75 Neigh | 0.0018358 | 0.0018358 | 0.0018358 | 0.0 | 0.65 Comm | 0.0095785 | 0.0095785 | 0.0095785 | 0.0 | 3.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.08 Other | | 0.02593 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59707 ave 59707 max 59707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59707 Ave neighs/atom = 514.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6579 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6579 -2319.2109 -2319.2109 2.8155028 -1.8327159 2.7129516 7.5662726 -2319.2109 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 6579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6579 -2319.2109 -2319.2109 2.8155028 -1.8327159 2.7129516 7.5662726 -2319.2109 0 6600 -2319.2109 -2319.2109 -0.084564751 0.45428543 -1.0239115 0.31593183 -2319.2109 0 6700 -2319.2109 -2319.2109 0.0073138413 -0.013781207 0.041380867 -0.0056581358 -2319.2109 0 6800 -2319.2109 -2319.2109 0.011690074 0.014759125 0.012954472 0.0073566238 -2319.2109 0 6900 -2319.2109 -2319.2109 0.00062464094 0.0012366753 0.00082681483 -0.00018956735 -2319.2109 0 7000 -2319.2109 -2319.2109 -0.00010906659 -0.00028636889 4.7184364e-05 -8.8015245e-05 -2319.2109 0 7100 -2319.2109 -2319.2109 -7.8771907e-09 -1.354914e-07 -1.8348619e-07 2.9534601e-07 -2319.2109 0 7123 -2319.2109 -2319.2109 2.7003273e-08 -2.0004809e-07 -1.583032e-07 4.393611e-07 -2319.2109 0 Loop time of 0.71394 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21090249 -2319.21090251 -2319.21090251 Force two-norm initial, final = 0.00917838 5.54483e-10 Force max component initial, final = 0.00816962 4.74397e-10 Final line search alpha, max atom move = 1 4.74397e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62152 | 0.62152 | 0.62152 | 0.0 | 87.05 Neigh | 0.001822 | 0.001822 | 0.001822 | 0.0 | 0.26 Comm | 0.02407 | 0.02407 | 0.02407 | 0.0 | 3.37 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.07 Other | | 0.0659 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7123 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7123 -2319.2105 -2319.2105 1.1865518 -0.6806632 1.047688 3.1926306 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 7123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7123 -2319.2105 -2319.2105 1.1865518 -0.6806632 1.047688 3.1926306 -2319.2105 0 7200 -2319.2105 -2319.2105 0.057634606 0.11691725 0.03632582 0.019660751 -2319.2105 0 7300 -2319.2105 -2319.2105 0.0041632772 -0.0023678929 -0.009598544 0.024456268 -2319.2105 0 7366 -2319.2105 -2319.2105 0.0015277404 -0.0030684459 0.011165528 -0.0035138605 -2319.2105 0 Loop time of 0.317889 on 1 procs for 243 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 = -2319.2105226 -2319.2105226 -2319.2105226 Force two-norm initial, final = 0.00378699 1.33173e-05 Force max component initial, final = 0.00344722 1.20559e-05 Final line search alpha, max atom move = 1 1.20559e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27775 | 0.27775 | 0.27775 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010654 | 0.010654 | 0.010654 | 0.0 | 3.35 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.07 Other | | 0.02923 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7366 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7366 -2319.2105 -2319.2105 -0.46928059 0.44450757 -0.6480111 -1.2043382 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 7366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7366 -2319.2105 -2319.2105 -0.46928059 0.44450757 -0.6480111 -1.2043382 -2319.2105 0 7400 -2319.2105 -2319.2105 -0.02201489 -0.061466456 0.11495198 -0.11953019 -2319.2105 0 7500 -2319.2105 -2319.2105 -2.5625893e-06 9.5519462e-05 -8.8776046e-05 -1.4431184e-05 -2319.2105 0 7580 -2319.2105 -2319.2105 -5.1760157e-07 -6.0115403e-07 -5.0485106e-07 -4.4679963e-07 -2319.2105 0 Loop time of 0.280334 on 1 procs for 214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21048821 -2319.21048822 -2319.21048822 Force two-norm initial, final = 0.00168087 1.43821e-09 Force max component initial, final = 0.00130038 6.49091e-10 Final line search alpha, max atom move = 1 6.49091e-10 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24493 | 0.24493 | 0.24493 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093527 | 0.0093527 | 0.0093527 | 0.0 | 3.34 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.07 Other | | 0.02582 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7580 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7580 -2319.2108 -2319.2108 -2.128035 1.5757998 -2.3659567 -5.5939481 -2319.2108 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 7580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7580 -2319.2108 -2319.2108 -2.128035 1.5757998 -2.3659567 -5.5939481 -2319.2108 0 7600 -2319.2108 -2319.2108 -0.67482429 -1.2214744 0.10321216 -0.90621067 -2319.2108 0 7700 -2319.2108 -2319.2108 -0.016376649 0.012056717 -0.036331405 -0.024855258 -2319.2108 0 7800 -2319.2108 -2319.2108 -6.5086067e-06 -1.3742966e-05 -1.8926364e-06 -3.8902175e-06 -2319.2108 0 7842 -2319.2108 -2319.2108 -2.2470135e-05 1.9611502e-05 -2.6424089e-05 -6.0597819e-05 -2319.2108 0 Loop time of 0.343245 on 1 procs for 262 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21079932 -2319.21079934 -2319.21079934 Force two-norm initial, final = 0.00708579 7.4589e-08 Force max component initial, final = 0.00604002 6.543e-08 Final line search alpha, max atom move = 1 6.543e-08 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29978 | 0.29978 | 0.29978 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011535 | 0.011535 | 0.011535 | 0.0 | 3.36 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.07 Other | | 0.03162 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7842 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7842 -2319.2106 -2319.2106 1.2712027 -0.92895991 1.3963772 3.346191 -2319.2106 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 7842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7842 -2319.2106 -2319.2106 1.2712027 -0.92895991 1.3963772 3.346191 -2319.2106 0 7900 -2319.2106 -2319.2106 0.049484457 0.049516619 0.013913645 0.085023106 -2319.2106 0 8000 -2319.2106 -2319.2106 0.0029400371 0.0041382356 -0.00075071705 0.0054325926 -2319.2106 0 8100 -2319.2106 -2319.2106 4.7480561e-05 0.00010438961 -7.3788248e-05 0.00011184032 -2319.2106 0 8168 -2319.2106 -2319.2106 9.2533439e-07 -1.5412968e-07 2.7842365e-07 2.6517092e-06 -2319.2106 0 Loop time of 0.426464 on 1 procs for 326 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 = -2319.21060058 -2319.21060059 -2319.21060059 Force two-norm initial, final = 0.00422063 6.00148e-09 Force max component initial, final = 0.00361302 2.86316e-09 Final line search alpha, max atom move = 1 2.86316e-09 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37232 | 0.37232 | 0.37232 | 0.0 | 87.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014402 | 0.014402 | 0.014402 | 0.0 | 3.38 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.07 Other | | 0.03937 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8168 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8168 -2319.2105 -2319.2105 0.85691037 -0.64689537 0.96967592 2.2479506 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 8168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8168 -2319.2105 -2319.2105 0.85691037 -0.64689537 0.96967592 2.2479506 -2319.2105 0 8200 -2319.2105 -2319.2105 -0.10061575 -0.18447202 -0.037940115 -0.079435124 -2319.2105 0 8300 -2319.2105 -2319.2105 -0.0040825214 -0.0024724342 -0.0059177267 -0.0038574035 -2319.2105 0 8400 -2319.2105 -2319.2105 -0.0028048533 -0.0018218081 -0.0047519106 -0.0018408411 -2319.2105 0 8500 -2319.2105 -2319.2105 -2.5203599e-05 -3.2644432e-05 -1.7360628e-05 -2.5605738e-05 -2319.2105 0 8584 -2319.2105 -2319.2105 -2.4674457e-06 -3.9787405e-06 -2.0615836e-06 -1.362013e-06 -2319.2105 0 Loop time of 0.544476 on 1 procs for 416 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 = -2319.21048821 -2319.21048822 -2319.21048822 Force two-norm initial, final = 0.00286569 5.11214e-09 Force max component initial, final = 0.00242721 4.29601e-09 Final line search alpha, max atom move = 1 4.29601e-09 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47551 | 0.47551 | 0.47551 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018262 | 0.018262 | 0.018262 | 0.0 | 3.35 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.07 Other | | 0.05024 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8584 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8584 -2319.2105 -2319.2105 0.44257602 -0.36482695 0.54295129 1.1496037 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 8584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8584 -2319.2105 -2319.2105 0.44257602 -0.36482695 0.54295129 1.1496037 -2319.2105 0 8600 -2319.2105 -2319.2105 0.223743 0.18248507 0.41282061 0.07592333 -2319.2105 0 8700 -2319.2105 -2319.2105 0.0015643063 0.0013801999 0.0022697463 0.0010429727 -2319.2105 0 8800 -2319.2105 -2319.2105 9.7787431e-06 2.2415056e-05 3.8508611e-05 -3.1587438e-05 -2319.2105 0 8829 -2319.2105 -2319.2105 -2.9827422e-06 -3.0116104e-06 3.6868872e-06 -9.6235034e-06 -2319.2105 0 Loop time of 0.318868 on 1 procs for 245 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 = -2319.21046222 -2319.21046222 -2319.21046222 Force two-norm initial, final = 0.00151324 1.16435e-08 Force max component initial, final = 0.00124128 1.03909e-08 Final line search alpha, max atom move = 1 1.03909e-08 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27829 | 0.27829 | 0.27829 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010669 | 0.010669 | 0.010669 | 0.0 | 3.35 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.07 Other | | 0.02963 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8829 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8829 -2319.2105 -2319.2105 0.028236492 -0.082762862 0.11623922 0.051233116 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 8829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8829 -2319.2105 -2319.2105 0.028236492 -0.082762862 0.11623922 0.051233116 -2319.2105 0 8900 -2319.2105 -2319.2105 -3.393089e-06 -5.043054e-05 -1.7549335e-05 5.7800609e-05 -2319.2105 0 9000 -2319.2105 -2319.2105 4.3977547e-08 -9.4803559e-08 9.9348153e-09 2.1680138e-07 -2319.2105 0 9100 -2319.2105 -2319.2105 -4.8617258e-08 -1.2149567e-07 2.2374647e-08 -4.6730749e-08 -2319.2105 0 9200 -2319.2105 -2319.2105 -1.9991082e-08 -1.7712196e-08 -1.9404314e-08 -2.2856735e-08 -2319.2105 0 9215 -2319.2105 -2319.2105 -5.1870241e-08 -9.1622543e-08 -2.2611529e-08 -4.1376651e-08 -2319.2105 0 Loop time of 0.504212 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.2105226 -2319.2105226 -2319.2105226 Force two-norm initial, final = 0.000218696 1.13899e-10 Force max component initial, final = 0.000125508 9.89287e-11 Final line search alpha, max atom move = 1 9.89287e-11 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44038 | 0.44038 | 0.44038 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017011 | 0.017011 | 0.017011 | 0.0 | 3.37 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.07 Other | | 0.04642 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9215 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9215 -2319.2105 -2319.2105 0.037672789 0.0061224189 -0.0047783262 0.11167427 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 9215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9215 -2319.2105 -2319.2105 0.037672789 0.0061224189 -0.0047783262 0.11167427 -2319.2105 0 9253 -2319.2105 -2319.2105 -0.00033880085 -0.00023049236 -0.00034206946 -0.00044384074 -2319.2105 0 Loop time of 0.0511141 on 1 procs for 38 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21048161 -2319.21048161 -2319.21048161 Force two-norm initial, final = 0.000124856 1.40136e-06 Force max component initial, final = 0.000120579 5.77847e-07 Final line search alpha, max atom move = 1 5.77847e-07 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044679 | 0.044679 | 0.044679 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017025 | 0.0017025 | 0.0017025 | 0.0 | 3.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.07 Other | | 0.004697 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9253 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9253 -2319.2105 -2319.2105 -0.066250633 0.076406556 -0.11179863 -0.16335983 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 9253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9253 -2319.2105 -2319.2105 -0.066250633 0.076406556 -0.11179863 -0.16335983 -2319.2105 0 9269 -2319.2105 -2319.2105 0.00020475983 -0.0050143962 0.0066305294 -0.0010018538 -2319.2105 0 Loop time of 0.0215461 on 1 procs for 16 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21046222 -2319.21046222 -2319.21046222 Force two-norm initial, final = 0.000256951 1.0668e-05 Force max component initial, final = 0.000176387 7.15926e-06 Final line search alpha, max atom move = 1 7.15926e-06 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01884 | 0.01884 | 0.01884 | 0.0 | 87.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2983e-06 | 9.2983e-06 | 9.2983e-06 | 0.0 | 0.04 Other | | 0.001977 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9269 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9269 -2319.2105 -2319.2105 -0.16929061 0.14213744 -0.21150378 -0.4385055 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 9269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9269 -2319.2105 -2319.2105 -0.16929061 0.14213744 -0.21150378 -0.4385055 -2319.2105 0 9300 -2319.2105 -2319.2105 0.0050964998 -0.051917565 0.0085935842 0.05861348 -2319.2105 0 9400 -2319.2105 -2319.2105 8.9570586e-05 0.00036512816 -0.0002770439 0.0001806275 -2319.2105 0 9500 -2319.2105 -2319.2105 3.1266382e-07 4.1058367e-07 2.0832699e-07 3.190808e-07 -2319.2105 0 9524 -2319.2105 -2319.2105 -2.3042133e-07 -3.3752292e-07 4.0763854e-07 -7.6137962e-07 -2319.2105 0 Loop time of 0.333873 on 1 procs for 255 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 = -2319.21046442 -2319.21046442 -2319.21046442 Force two-norm initial, final = 0.000585021 1.0135e-09 Force max component initial, final = 0.000473473 8.22094e-10 Final line search alpha, max atom move = 1 8.22094e-10 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29144 | 0.29144 | 0.29144 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011268 | 0.011268 | 0.011268 | 0.0 | 3.37 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.07 Other | | 0.03088 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9524 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9524 -2319.2105 -2319.2105 0.097695895 -0.08239104 0.122403 0.25307572 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 9524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9524 -2319.2105 -2319.2105 0.097695895 -0.08239104 0.122403 0.25307572 -2319.2105 0 9566 -2319.2105 -2319.2105 8.2498336e-06 -0.0050208686 -0.00014116069 0.0051867787 -2319.2105 0 Loop time of 0.055567 on 1 procs for 42 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 = -2319.21046062 -2319.21046062 -2319.21046062 Force two-norm initial, final = 0.000336187 8.01213e-06 Force max component initial, final = 0.000273257 5.60039e-06 Final line search alpha, max atom move = 1 5.60039e-06 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048585 | 0.048585 | 0.048585 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018744 | 0.0018744 | 0.0018744 | 0.0 | 3.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.08 Other | | 0.005066 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9566 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9566 -2319.2105 -2319.2105 0.071808448 -0.069782669 0.095591779 0.18961623 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 9566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9566 -2319.2105 -2319.2105 0.071808448 -0.069782669 0.095591779 0.18961623 -2319.2105 0 9600 -2319.2105 -2319.2105 -7.1530586e-05 6.624141e-05 2.2608375e-05 -0.00030344154 -2319.2105 0 9700 -2319.2105 -2319.2105 -6.900513e-07 5.6913571e-06 -6.6711827e-06 -1.0903282e-06 -2319.2105 0 9706 -2319.2105 -2319.2105 1.762574e-07 3.7620162e-07 -3.1603437e-09 1.5573093e-07 -2319.2105 0 Loop time of 0.182639 on 1 procs for 140 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 = -2319.21046222 -2319.21046222 -2319.21046222 Force two-norm initial, final = 0.000258213 1.75102e-09 Force max component initial, final = 0.000204737 4.08986e-10 Final line search alpha, max atom move = 1 4.08986e-10 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15944 | 0.15944 | 0.15944 | 0.0 | 87.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061429 | 0.0061429 | 0.0061429 | 0.0 | 3.36 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.06 Other | | 0.0169 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9706 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9706 -2319.2105 -2319.2105 -0.032662842 0.030177615 -0.04453266 -0.083633481 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9706 -2319.2105 -2319.2105 -0.032662842 0.030177615 -0.04453266 -0.083633481 -2319.2105 0 9800 -2319.2105 -2319.2105 7.3412315e-06 9.8802e-05 0.00010311432 -0.00017989262 -2319.2105 0 9877 -2319.2105 -2319.2105 1.0553039e-07 1.7902931e-07 1.3378287e-07 3.7789806e-09 -2319.2105 0 Loop time of 0.22426 on 1 procs for 171 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21046075 -2319.21046075 -2319.21046075 Force two-norm initial, final = 0.000115659 2.72827e-10 Force max component initial, final = 9.03026e-05 1.93306e-10 Final line search alpha, max atom move = 1 1.93306e-10 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19585 | 0.19585 | 0.19585 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075195 | 0.0075195 | 0.0075195 | 0.0 | 3.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.07 Other | | 0.02072 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9877 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9877 -2319.2105 -2319.2105 -0.03913689 0.034584614 -0.051199907 -0.10079538 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 9877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9877 -2319.2105 -2319.2105 -0.03913689 0.034584614 -0.051199907 -0.10079538 -2319.2105 0 9900 -2319.2105 -2319.2105 -0.0016824637 0.00012893836 -0.0035851378 -0.0015911915 -2319.2105 0 9958 -2319.2105 -2319.2105 -3.005019e-05 6.9838694e-06 -4.1907847e-06 -9.2943656e-05 -2319.2105 0 Loop time of 0.106439 on 1 procs for 81 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 = -2319.21046062 -2319.21046062 -2319.21046062 Force two-norm initial, final = 0.000136582 1.80114e-07 Force max component initial, final = 0.000108833 1.00355e-07 Final line search alpha, max atom move = 1 1.00355e-07 Iterations, force evaluations = 81 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093027 | 0.093027 | 0.093027 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035851 | 0.0035851 | 0.0035851 | 0.0 | 3.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.06 Other | | 0.009743 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9958 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9958 -2319.2105 -2319.2105 -0.045641002 0.038998627 -0.057871615 -0.11805002 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 9958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9958 -2319.2105 -2319.2105 -0.045641002 0.038998627 -0.057871615 -0.11805002 -2319.2105 0 10000 -2319.2105 -2319.2105 -0.00093538497 -0.0042923845 0.0033183313 -0.0018321017 -2319.2105 0 10100 -2319.2105 -2319.2105 6.0136233e-07 1.7273471e-07 1.9124547e-06 -2.8110236e-07 -2319.2105 0 10121 -2319.2105 -2319.2105 -3.124808e-07 2.405345e-07 -1.1667188e-06 -1.1258126e-08 -2319.2105 0 Loop time of 0.215285 on 1 procs for 163 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21046185 -2319.21046185 -2319.21046185 Force two-norm initial, final = 0.000157637 1.30011e-09 Force max component initial, final = 0.000127464 1.25976e-09 Final line search alpha, max atom move = 1 1.25976e-09 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18819 | 0.18819 | 0.18819 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071917 | 0.0071917 | 0.0071917 | 0.0 | 3.34 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.07 Other | | 0.01971 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10121 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10121 -2319.2105 -2319.2105 0.023614441 -0.020046506 0.029766011 0.061123817 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 10121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10121 -2319.2105 -2319.2105 0.023614441 -0.020046506 0.029766011 0.061123817 -2319.2105 0 10200 -2319.2105 -2319.2105 7.4843938e-05 6.3417108e-05 8.5841371e-05 7.5273336e-05 -2319.2105 0 10257 -2319.2105 -2319.2105 -1.1199815e-07 -1.138074e-07 -1.5216191e-07 -7.002515e-08 -2319.2105 0 Loop time of 0.180057 on 1 procs for 136 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21046106 -2319.21046106 -2319.21046106 Force two-norm initial, final = 8.14165e-05 3.71974e-10 Force max component initial, final = 6.5998e-05 1.64296e-10 Final line search alpha, max atom move = 1 1.64296e-10 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1575 | 0.1575 | 0.1575 | 0.0 | 87.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059853 | 0.0059853 | 0.0059853 | 0.0 | 3.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.07 Other | | 0.01643 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10257 -2319.2105 -2319.2105 0.021996152 -0.018945055 0.028100177 0.056833333 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 10257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10257 -2319.2105 -2319.2105 0.021996152 -0.018945055 0.028100177 0.056833333 -2319.2105 0 10300 -2319.2105 -2319.2105 1.0491921e-05 -1.3034061e-05 -4.0991768e-05 8.5501591e-05 -2319.2105 0 10369 -2319.2105 -2319.2105 1.5632266e-06 5.3689863e-07 2.6408054e-06 1.5119759e-06 -2319.2105 0 Loop time of 0.148432 on 1 procs for 112 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21046062 -2319.21046062 -2319.21046062 Force two-norm initial, final = 7.61616e-05 4.3059e-09 Force max component initial, final = 6.13654e-05 2.85139e-09 Final line search alpha, max atom move = 1 2.85139e-09 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12976 | 0.12976 | 0.12976 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049725 | 0.0049725 | 0.0049725 | 0.0 | 3.35 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.07 Other | | 0.01358 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10369 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10369 -2319.2105 -2319.2105 0.020379335 -0.0178426 0.02643612 0.052544483 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 10369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10369 -2319.2105 -2319.2105 0.020379335 -0.0178426 0.02643612 0.052544483 -2319.2105 0 10400 -2319.2105 -2319.2105 0.005868542 0.006644433 0.0047271381 0.0062340549 -2319.2105 0 10500 -2319.2105 -2319.2105 8.7475204e-07 4.0251911e-06 -3.4203123e-06 2.0193774e-06 -2319.2105 0 10566 -2319.2105 -2319.2105 -3.3651446e-09 -4.475848e-08 2.9852818e-08 4.8102282e-09 -2319.2105 0 Loop time of 0.260265 on 1 procs for 197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21046051 -2319.21046051 -2319.21046051 Force two-norm initial, final = 7.09146e-05 7.41899e-11 Force max component initial, final = 5.67345e-05 4.83276e-11 Final line search alpha, max atom move = 1 4.83276e-11 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22753 | 0.22753 | 0.22753 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086277 | 0.0086277 | 0.0086277 | 0.0 | 3.31 Output | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.01 Modify | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.07 Other | | 0.02388 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10566 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10566 -2319.2105 -2319.2105 0.018759272 -0.01674138 0.024766659 0.048252538 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 10566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10566 -2319.2105 -2319.2105 0.018759272 -0.01674138 0.024766659 0.048252538 -2319.2105 0 10600 -2319.2105 -2319.2105 -0.0023787789 -0.0030487187 -0.0015547154 -0.0025329025 -2319.2105 0 10700 -2319.2105 -2319.2105 -2.8887332e-07 -1.6558888e-06 -3.9356535e-07 1.1828342e-06 -2319.2105 0 10746 -2319.2105 -2319.2105 4.6998718e-08 1.2949187e-07 1.9993147e-08 -8.4888598e-09 -2319.2105 0 Loop time of 0.238678 on 1 procs for 180 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 = -2319.21046075 -2319.21046075 -2319.21046075 Force two-norm initial, final = 6.56716e-05 2.08326e-10 Force max component initial, final = 5.21003e-05 1.39818e-10 Final line search alpha, max atom move = 1 1.39818e-10 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20863 | 0.20863 | 0.20863 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079963 | 0.0079963 | 0.0079963 | 0.0 | 3.35 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.06 Other | | 0.02187 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10746 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10746 -2319.2105 -2319.2105 -0.0091772732 0.0082330676 -0.012174932 -0.023589955 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 10746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10746 -2319.2105 -2319.2105 -0.0091772732 0.0082330676 -0.012174932 -0.023589955 -2319.2105 0 10800 -2319.2105 -2319.2105 -0.00018129889 -0.00010917865 -0.00010354278 -0.00033117523 -2319.2105 0 10900 -2319.2105 -2319.2105 9.7794478e-07 1.0738515e-06 1.9363926e-06 -7.6409806e-08 -2319.2105 0 10914 -2319.2105 -2319.2105 -5.3677301e-08 3.1936165e-08 -7.9396095e-08 -1.1357197e-07 -2319.2105 0 Loop time of 0.22033 on 1 procs for 168 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21046059 -2319.21046059 -2319.21046059 Force two-norm initial, final = 3.21814e-05 2.54673e-10 Force max component initial, final = 2.54711e-05 1.22628e-10 Final line search alpha, max atom move = 1 1.22628e-10 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19245 | 0.19245 | 0.19245 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073886 | 0.0073886 | 0.0073886 | 0.0 | 3.35 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.07 Other | | 0.0203 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10914 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10914 -2319.2105 -2319.2105 -0.0095819977 0.0085084207 -0.012591742 -0.024662672 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 10914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10914 -2319.2105 -2319.2105 -0.0095819977 0.0085084207 -0.012591742 -0.024662672 -2319.2105 0 10926 -2319.2105 -2319.2105 2.0904093e-05 -0.0011316649 -0.00059514227 0.0017895195 -2319.2105 0 Loop time of 0.0162718 on 1 procs for 12 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 = -2319.21046051 -2319.21046051 -2319.21046051 Force two-norm initial, final = 3.34906e-05 2.57063e-06 Force max component initial, final = 2.66293e-05 1.93222e-06 Final line search alpha, max atom move = 1 1.93222e-06 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014267 | 0.014267 | 0.014267 | 0.0 | 87.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 3.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.08 Other | | 0.001448 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10926 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10926 -2319.2105 -2319.2105 -0.0099656625 0.0076521739 -0.013603516 -0.023945645 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 10926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10926 -2319.2105 -2319.2105 -0.0099656625 0.0076521739 -0.013603516 -0.023945645 -2319.2105 0 11000 -2319.2105 -2319.2105 3.7273077e-05 0.00016321696 -0.00013812968 8.6731951e-05 -2319.2105 0 11072 -2319.2105 -2319.2105 -8.9574278e-08 -8.11893e-08 -1.7735739e-07 -1.0176144e-08 -2319.2105 0 Loop time of 0.192404 on 1 procs for 146 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.21046053 -2319.21046053 -2319.21046053 Force two-norm initial, final = 3.32349e-05 2.22817e-10 Force max component initial, final = 2.58551e-05 1.915e-10 Final line search alpha, max atom move = 1 1.915e-10 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16822 | 0.16822 | 0.16822 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063753 | 0.0063753 | 0.0063753 | 0.0 | 3.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.07 Other | | 0.01765 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11072 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11072 -2319.2105 -2319.2105 0.0050437736 -0.0044264332 0.0065561014 0.013001653 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 11072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11072 -2319.2105 -2319.2105 0.0050437736 -0.0044264332 0.0065561014 0.013001653 -2319.2105 0 11100 -2319.2105 -2319.2105 -1.6098997e-06 0.00015780254 -0.00015452404 -8.1082017e-06 -2319.2105 0 11200 -2319.2105 -2319.2105 1.163307e-07 7.839815e-08 1.3669302e-07 1.3390094e-07 -2319.2105 0 11213 -2319.2105 -2319.2105 -1.8912373e-07 6.9962621e-08 -5.8217223e-07 -5.5161564e-08 -2319.2105 0 Loop time of 0.185022 on 1 procs for 141 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 = -2319.21046051 -2319.21046051 -2319.21046051 Force two-norm initial, final = 1.75642e-05 6.5159e-10 Force max component initial, final = 1.40384e-05 6.28596e-10 Final line search alpha, max atom move = 1 6.28596e-10 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16158 | 0.16158 | 0.16158 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061765 | 0.0061765 | 0.0061765 | 0.0 | 3.34 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.07 Other | | 0.01709 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11213 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11213 -2319.2105 -2319.2105 0.0049425185 -0.0043574191 0.006451519 0.012733456 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 11213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11213 -2319.2105 -2319.2105 0.0049425185 -0.0043574191 0.006451519 0.012733456 -2319.2105 0 11300 -2319.2105 -2319.2105 -3.4584677e-08 6.2207074e-08 -1.7508881e-07 9.1277068e-09 -2319.2105 0 11389 -2319.2105 -2319.2105 -4.9554672e-08 -7.0179536e-08 1.2174302e-09 -7.9701911e-08 -2319.2105 0 Loop time of 0.230116 on 1 procs for 176 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 = -2319.21046051 -2319.21046051 -2319.21046051 Force two-norm initial, final = 1.72362e-05 1.62611e-10 Force max component initial, final = 1.37489e-05 8.60575e-11 Final line search alpha, max atom move = 1 8.60575e-11 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20082 | 0.20082 | 0.20082 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078087 | 0.0078087 | 0.0078087 | 0.0 | 3.39 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.07 Other | | 0.02131 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11389 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11389 -2319.2105 -2319.2105 -0.0024587583 0.002170066 -0.0032130256 -0.0063333151 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 11389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11389 -2319.2105 -2319.2105 -0.0024587583 0.002170066 -0.0032130256 -0.0063333151 -2319.2105 0 11400 -2319.2105 -2319.2105 7.4166879e-07 -2.6506408e-05 -6.9917249e-06 3.5723139e-05 -2319.2105 0 11500 -2319.2105 -2319.2105 2.7641352e-07 2.3700901e-07 2.2194018e-07 3.7029136e-07 -2319.2105 0 11516 -2319.2105 -2319.2105 -6.0683699e-08 -5.1235423e-08 -1.0075616e-07 -3.0059512e-08 -2319.2105 0 Loop time of 0.167129 on 1 procs for 127 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 = -2319.21046051 -2319.21046051 -2319.21046051 Force two-norm initial, final = 8.57736e-06 1.75417e-10 Force max component initial, final = 6.83835e-06 1.08791e-10 Final line search alpha, max atom move = 1 1.08791e-10 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14598 | 0.14598 | 0.14598 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056145 | 0.0056145 | 0.0056145 | 0.0 | 3.36 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.07 Other | | 0.01537 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11516 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11516 -2319.2105 -2319.2105 -0.0024840584 0.0021873006 -0.0032391726 -0.0064003031 -2319.2105 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 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 : 11516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11516 -2319.2105 -2319.2105 -0.0024840584 0.0021873006 -0.0032391726 -0.0064003031 -2319.2105 0 11600 -2319.2105 -2319.2105 7.4087096e-08 5.0740729e-07 4.5444587e-07 -7.3959187e-07 -2319.2105 0 11700 -2319.2105 -2319.2105 -7.1905281e-08 -2.0430259e-07 2.3718027e-07 -2.4859352e-07 -2319.2105 0 11711 -2319.2105 -2319.2105 -2.7178293e-07 -1.5331266e-07 -2.1465524e-07 -4.4738088e-07 -2319.2105 0 Loop time of 0.254995 on 1 procs for 195 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 = -2319.21046051 -2319.21046051 -2319.21046051 Force two-norm initial, final = 8.65927e-06 5.64748e-10 Force max component initial, final = 6.91068e-06 4.83056e-10 Final line search alpha, max atom move = 1 4.83056e-10 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22269 | 0.22269 | 0.22269 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085876 | 0.0085876 | 0.0085876 | 0.0 | 3.37 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.06 Other | | 0.02351 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:18 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.90574 3.90574 3.90574 Created orthogonal box = (0 0 0) to (4.78353 2.76178 130.789) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.37805 5.52355 6.76494 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 = 12.1206 ghost atom cutoff = 12.1206 binsize = 6.0603, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -2278.9159 -2278.9159 190106.97 -15004.282 -15004.282 600329.47 -2278.9159 0 100 -2314.0589 -2314.0589 304.68649 536.23297 2.4191611 375.40734 -2314.0589 0 200 -2314.2885 -2314.2885 564.42125 1598.8966 -2576.7226 2671.0898 -2314.2885 0 300 -2314.3161 -2314.3161 998.19385 1003.0741 403.84421 1587.6632 -2314.3161 0 400 -2314.3508 -2314.3508 39.585476 7.0412442 95.399939 16.315244 -2314.3508 0 500 -2314.3553 -2314.3553 25.260377 14.171309 51.551424 10.058397 -2314.3553 0 600 -2314.3553 -2314.3553 6.5044123 13.82967 -10.271936 15.955503 -2314.3553 0 700 -2314.7075 -2314.7075 1328.9755 1060.7457 4038.0938 -1111.9128 -2314.7075 0 800 -2320.5781 -2320.5781 4843.4143 8054.1469 12998.421 -6522.3248 -2320.5781 0 900 -2321.6992 -2321.6992 7661.6657 15303.426 -5234.4017 12915.973 -2321.6992 0 1000 -2322.1063 -2322.1063 -1289.624 -3674.9529 -2761.7656 2567.8466 -2322.1063 0 1100 -2322.3794 -2322.3794 -3343.2572 -963.02301 -6455.3635 -2611.3852 -2322.3794 0 1200 -2322.5963 -2322.5963 -2866.4686 -8850.218 2372.0662 -2121.254 -2322.5963 0 1300 -2322.7426 -2322.7426 681.99661 -1528.8499 1894.6741 1680.1656 -2322.7426 0 1400 -2322.7567 -2322.7567 -169.22897 248.50084 -547.47706 -208.71069 -2322.7567 0 1500 -2322.7656 -2322.7656 85.35202 174.67677 -1053.2537 1134.6329 -2322.7656 0 1600 -2322.7703 -2322.7703 -43.723614 -40.467565 20.798104 -111.50138 -2322.7703 0 1700 -2322.7775 -2322.7775 -119.1209 247.72491 -696.4753 91.387686 -2322.7775 0 1800 -2322.7781 -2322.7781 9.1465588 11.4552 -1.0326391 17.017116 -2322.7781 0 1900 -2322.7781 -2322.7781 -6.5474241 -3.6585695 -11.452603 -4.5311001 -2322.7781 0 2000 -2322.7781 -2322.7781 -8.0567078 -23.402133 1.2919942 -2.0599842 -2322.7781 0 2100 -2322.7781 -2322.7781 3.9986207 5.1367421 2.2577249 4.6013951 -2322.7781 0 2200 -2322.7781 -2322.7781 18.163758 34.811402 -7.9744678 27.65434 -2322.7781 0 2300 -2322.7781 -2322.7781 -4.8241576 -2.5699659 -2.547163 -9.3553438 -2322.7781 0 2400 -2322.7781 -2322.7781 2.1633037 0.51602785 -0.29162463 6.265508 -2322.7781 0 2500 -2322.7781 -2322.7781 -0.3168698 -0.53170507 -0.20353394 -0.2153704 -2322.7781 0 2600 -2322.7781 -2322.7781 -0.38549902 -0.42924593 -0.64233589 -0.084915245 -2322.7781 0 2700 -2322.7781 -2322.7781 -0.12585246 -0.090767772 -0.1242507 -0.16253892 -2322.7781 0 2800 -2322.7781 -2322.7781 -0.32771346 -0.27738953 -0.37470541 -0.33104545 -2322.7781 0 2846 -2322.7781 -2322.7781 0.25974455 0.24315051 0.13567019 0.40041295 -2322.7781 0 Loop time of 5.04474 on 1 procs for 2846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2278.91594814 -2322.77813379 -2322.77813379 Force two-norm initial, final = 708.501 0.0005447 Force max component initial, final = 647.422 0.000431824 Final line search alpha, max atom move = 1 0.000431824 Iterations, force evaluations = 2846 5687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1591 | 3.1591 | 3.1591 | 0.0 | 62.62 Neigh | 1.3215 | 1.3215 | 1.3215 | 0.0 | 26.20 Comm | 0.21349 | 0.21349 | 0.21349 | 0.0 | 4.23 Output | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.35 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1436 Dangerous builds = 894 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2846 -2278.6574 -2278.6574 189138.62 39450.291 -67872.312 595837.88 -2278.6574 0 2900 -2312.7102 -2312.7102 2155.4232 2491.0452 791.26277 3183.9616 -2312.7102 0 3000 -2313.4928 -2313.4928 -8472.3286 -6813.0632 -17975.215 -628.70779 -2313.4928 0 3100 -2314.2034 -2314.2034 2686.7435 -7261.1734 15421.908 -100.50396 -2314.2034 0 3200 -2320.6628 -2320.6628 511.68873 1432.8076 1317.3838 -1215.1252 -2320.6628 0 3300 -2322.2236 -2322.2236 783.1328 102.35377 3120.3342 -873.28959 -2322.2236 0 3400 -2322.6111 -2322.6111 -201.65886 1325.1292 -1092.5665 -837.53929 -2322.6111 0 3500 -2322.878 -2322.878 2612.6416 4537.1653 -2041.124 5341.8834 -2322.878 0 3600 -2323.0894 -2323.0894 508.46799 237.84652 189.18154 1098.3759 -2323.0894 0 3700 -2323.1588 -2323.1588 -522.17695 -495.203 -614.34645 -456.98141 -2323.1588 0 3800 -2323.1979 -2323.1979 1024.9861 654.68074 2056.05 364.22772 -2323.1979 0 3900 -2323.2987 -2323.2987 -11.786121 -133.66238 -92.869996 191.17401 -2323.2987 0 4000 -2323.301 -2323.301 -50.307721 38.065587 12.455693 -201.44444 -2323.301 0 4100 -2323.3018 -2323.3018 63.845267 -132.89761 -164.95355 489.38696 -2323.3018 0 4200 -2323.3028 -2323.3028 -62.687952 -60.086144 -11.904533 -116.07318 -2323.3028 0 4300 -2323.3028 -2323.3028 -11.494588 -6.8192192 -1.1190287 -26.545515 -2323.3028 0 4400 -2323.3028 -2323.3028 -7.9948573 -21.870594 -13.635966 11.521988 -2323.3028 0 4500 -2323.3028 -2323.3028 -4.4315681 -8.5492619 -0.53469064 -4.2107518 -2323.3028 0 4600 -2323.3028 -2323.3028 15.266384 18.881754 24.381562 2.5358367 -2323.3028 0 4700 -2323.3028 -2323.3028 -4.2707161 0.16003812 -4.1274851 -8.8447014 -2323.3028 0 4800 -2323.3028 -2323.3028 0.17331376 0.62776029 -0.28135727 0.17353825 -2323.3028 0 4900 -2323.3028 -2323.3028 -1.0132375 -0.58366107 -1.0004125 -1.4556388 -2323.3028 0 5000 -2323.3028 -2323.3028 0.024864817 0.051366885 -0.13621057 0.15943813 -2323.3028 0 5100 -2323.3028 -2323.3028 0.018187864 0.023956771 0.01956124 0.011045581 -2323.3028 0 5200 -2323.3028 -2323.3028 0.00012478278 0.00048424906 -0.00041067992 0.0003007792 -2323.3028 0 5300 -2323.3028 -2323.3028 0.0010899168 0.0015932627 0.0010282528 0.00064823484 -2323.3028 0 5400 -2323.3028 -2323.3028 -1.6793906e-07 -7.7851174e-06 6.6499422e-06 6.3135802e-07 -2323.3028 0 5434 -2323.3028 -2323.3028 -8.1960485e-06 -3.3753881e-05 1.0094793e-05 -9.2905774e-07 -2323.3028 0 Loop time of 4.3391 on 1 procs for 2588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2278.65743188 -2323.30281456 -2323.30281456 Force two-norm initial, final = 707.224 4.02487e-08 Force max component initial, final = 642.667 3.63207e-08 Final line search alpha, max atom move = 1 3.63207e-08 Iterations, force evaluations = 2588 5172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.858 | 2.858 | 2.858 | 0.0 | 65.87 Neigh | 0.98152 | 0.98152 | 0.98152 | 0.0 | 22.62 Comm | 0.18185 | 0.18185 | 0.18185 | 0.0 | 4.19 Output | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3171 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1079 Dangerous builds = 688 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5434 -2323.3542 -2323.3542 298.3612 402.99757 403.92126 88.164769 -2323.3542 0 5500 -2323.3542 -2323.3542 1.5995248 0.98704466 0.63999187 3.1715379 -2323.3542 0 5600 -2323.3542 -2323.3542 -0.11548809 -0.20284246 0.35155027 -0.49517208 -2323.3542 0 5700 -2323.3542 -2323.3542 0.078693067 0.047677075 -0.052652952 0.24105508 -2323.3542 0 5800 -2323.3542 -2323.3542 -0.0015808508 0.0019967147 -0.0025251435 -0.0042141237 -2323.3542 0 5900 -2323.3542 -2323.3542 4.9195529e-06 3.666944e-06 4.8173547e-06 6.2743601e-06 -2323.3542 0 5998 -2323.3542 -2323.3542 1.5004161e-08 -4.9595037e-08 -1.4458019e-07 2.3918771e-07 -2323.3542 0 Loop time of 0.755607 on 1 procs for 564 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2323.35416014 -2323.35416474 -2323.35416474 Force two-norm initial, final = 0.622707 4.09918e-10 Force max component initial, final = 0.435613 2.57959e-10 Final line search alpha, max atom move = 1 2.57959e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6461 | 0.6461 | 0.6461 | 0.0 | 85.51 Neigh | 0.014771 | 0.014771 | 0.014771 | 0.0 | 1.95 Comm | 0.026088 | 0.026088 | 0.026088 | 0.0 | 3.45 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.07 Other | | 0.06802 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 5998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5998 -2317.9916 -2317.9916 24921.575 -29551.761 39380.292 64936.193 -2317.9916 0 6000 -2318.1366 -2318.1366 659.26162 10236.981 1442.2292 -9701.4256 -2318.1366 0 6100 -2319.2304 -2319.2304 -660.10327 233.86262 -819.00426 -1395.1682 -2319.2304 0 6200 -2319.2372 -2319.2372 120.74326 213.56054 114.27988 34.389356 -2319.2372 0 6300 -2319.2373 -2319.2373 0.87853166 -1.5254182 1.870286 2.2907271 -2319.2373 0 6400 -2319.2373 -2319.2373 0.078018793 -0.10451784 0.10406066 0.23451355 -2319.2373 0 6496 -2319.2373 -2319.2373 -0.0021457609 -0.0028589237 -0.0023775749 -0.001200784 -2319.2373 0 Loop time of 0.882022 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 = -2317.99158237 -2319.23728777 -2319.23728777 Force two-norm initial, final = 90.5464 5.79358e-06 Force max component initial, final = 70.0323 3.09023e-06 Final line search alpha, max atom move = 1 3.09023e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56859 | 0.56859 | 0.56859 | 0.0 | 64.46 Neigh | 0.21515 | 0.21515 | 0.21515 | 0.0 | 24.39 Comm | 0.036366 | 0.036366 | 0.036366 | 0.0 | 4.12 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.05 Other | | 0.06137 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 232 Dangerous builds = 149 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6496 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6496 -2319.2353 -2319.2353 9.8100193 -6.7074705 10.115216 26.022313 -2319.2353 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 6496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6496 -2319.2353 -2319.2353 9.8100193 -6.7074705 10.115216 26.022313 -2319.2353 0 6500 -2319.2353 -2319.2353 -17.942068 -33.512551 -28.407442 8.0937877 -2319.2353 0 6600 -2319.2353 -2319.2353 0.069439067 -0.28112005 -0.24275602 0.73219327 -2319.2353 0 6700 -2319.2353 -2319.2353 -0.05001238 0.05222817 -0.05541553 -0.14684978 -2319.2353 0 6800 -2319.2353 -2319.2353 -0.032719313 -0.034156028 -0.060781035 -0.0032208761 -2319.2353 0 6900 -2319.2353 -2319.2353 -2.4618493e-05 -2.7517951e-05 -1.8567329e-05 -2.77702e-05 -2319.2353 0 7000 -2319.2353 -2319.2353 -7.2048189e-07 -5.7979906e-08 -1.6578185e-06 -4.4564721e-07 -2319.2353 0 7016 -2319.2353 -2319.2353 -4.7731364e-07 -4.185706e-07 -9.6482874e-07 -4.8541585e-08 -2319.2353 0 Loop time of 0.68415 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 = -2319.23528289 -2319.23528316 -2319.23528316 Force two-norm initial, final = 0.0321726 1.18561e-09 Force max component initial, final = 0.0280977 1.04178e-09 Final line search alpha, max atom move = 1 1.04178e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59175 | 0.59175 | 0.59175 | 0.0 | 86.49 Neigh | 0.0055573 | 0.0055573 | 0.0055573 | 0.0 | 0.81 Comm | 0.023514 | 0.023514 | 0.023514 | 0.0 | 3.44 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.07 Other | | 0.06276 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7016 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7016 -2319.2347 -2319.2347 3.1851297 -2.1923103 3.2919756 8.4557237 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 7016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7016 -2319.2347 -2319.2347 3.1851297 -2.1923103 3.2919756 8.4557237 -2319.2347 0 7100 -2319.2347 -2319.2347 -0.091086379 -0.084280706 -0.17517936 -0.013799067 -2319.2347 0 7200 -2319.2347 -2319.2347 -0.0043603614 -0.0029653757 -0.0032558506 -0.0068598578 -2319.2347 0 7300 -2319.2347 -2319.2347 -6.0016883e-05 -2.5351082e-05 0.00013200186 -0.00028670142 -2319.2347 0 7400 -2319.2347 -2319.2347 1.9714477e-07 1.4573351e-07 -3.3766476e-08 4.7946729e-07 -2319.2347 0 7472 -2319.2347 -2319.2347 -1.5352766e-07 -8.0780963e-08 -4.4168251e-08 -3.3563376e-07 -2319.2347 0 Loop time of 0.597079 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.23466005 -2319.23466007 -2319.23466007 Force two-norm initial, final = 0.0104777 3.78321e-10 Force max component initial, final = 0.0091301 3.62402e-10 Final line search alpha, max atom move = 1 3.62402e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51917 | 0.51917 | 0.51917 | 0.0 | 86.95 Neigh | 0.001864 | 0.001864 | 0.001864 | 0.0 | 0.31 Comm | 0.020477 | 0.020477 | 0.020477 | 0.0 | 3.43 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.07 Other | | 0.05506 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7472 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7472 -2319.2354 -2319.2354 -3.4417821 2.3188144 -3.5322607 -9.1119001 -2319.2354 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 7472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7472 -2319.2354 -2319.2354 -3.4417821 2.3188144 -3.5322607 -9.1119001 -2319.2354 0 7500 -2319.2354 -2319.2354 0.29214121 0.2878398 0.46967548 0.11890836 -2319.2354 0 7600 -2319.2354 -2319.2354 -0.029878453 0.039172968 -0.013804209 -0.11500412 -2319.2354 0 7700 -2319.2354 -2319.2354 -0.0024393315 -0.0053903671 -0.001742317 -0.0001853103 -2319.2354 0 7779 -2319.2354 -2319.2354 0.00044590184 -0.00086286377 0.00035430042 0.0018462689 -2319.2354 0 Loop time of 0.403124 on 1 procs for 307 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 = -2319.23541866 -2319.23541869 -2319.23541869 Force two-norm initial, final = 0.0112228 3.19087e-06 Force max component initial, final = 0.00983861 1.99352e-06 Final line search alpha, max atom move = 1 1.99352e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35011 | 0.35011 | 0.35011 | 0.0 | 86.85 Neigh | 0.001878 | 0.001878 | 0.001878 | 0.0 | 0.47 Comm | 0.013738 | 0.013738 | 0.013738 | 0.0 | 3.41 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.06 Other | | 0.03709 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7779 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7779 -2319.2349 -2319.2349 2.549829 -1.724277 2.6196854 6.7540787 -2319.2349 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 7779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7779 -2319.2349 -2319.2349 2.549829 -1.724277 2.6196854 6.7540787 -2319.2349 0 7800 -2319.2349 -2319.2349 -1.1693426 -1.9908944 -0.44667895 -1.0704544 -2319.2349 0 7888 -2319.2349 -2319.2349 -0.0046384318 -0.0082374338 -0.020282427 0.014604565 -2319.2349 0 Loop time of 0.143605 on 1 procs for 109 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.23486665 -2319.23486667 -2319.23486667 Force two-norm initial, final = 0.0083257 2.93579e-05 Force max component initial, final = 0.00729274 2.19e-05 Final line search alpha, max atom move = 1 2.19e-05 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1253 | 0.1253 | 0.1253 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048766 | 0.0048766 | 0.0048766 | 0.0 | 3.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.07 Other | | 0.0133 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7888 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7888 -2319.2347 -2319.2347 0.88797671 -0.6038059 0.89290326 2.3748328 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 7888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7888 -2319.2347 -2319.2347 0.88797671 -0.6038059 0.89290326 2.3748328 -2319.2347 0 7900 -2319.2347 -2319.2347 0.094115862 -0.048709855 0.24846613 0.082591314 -2319.2347 0 8000 -2319.2347 -2319.2347 0.00011915107 0.00019529986 0.00010335826 5.8795082e-05 -2319.2347 0 8100 -2319.2347 -2319.2347 6.7088305e-06 4.8476101e-06 6.3436715e-06 8.9352098e-06 -2319.2347 0 8147 -2319.2347 -2319.2347 -4.0435152e-08 7.3125882e-09 -1.7042064e-07 4.1802594e-08 -2319.2347 0 Loop time of 0.340402 on 1 procs for 259 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.23466007 -2319.23466007 -2319.23466007 Force two-norm initial, final = 0.00290954 2.15812e-10 Force max component initial, final = 0.00256424 1.84012e-10 Final line search alpha, max atom move = 1 1.84012e-10 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29732 | 0.29732 | 0.29732 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011542 | 0.011542 | 0.011542 | 0.0 | 3.39 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.07 Other | | 0.03124 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8147 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8147 -2319.2348 -2319.2348 -0.76414323 0.53220219 -0.79287113 -2.0317607 -2319.2348 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 8147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8147 -2319.2348 -2319.2348 -0.76414323 0.53220219 -0.79287113 -2.0317607 -2319.2348 0 8200 -2319.2348 -2319.2348 0.002761323 0.0075301586 -0.0057358159 0.0064896262 -2319.2348 0 8300 -2319.2348 -2319.2348 2.0525191e-05 -1.3066172e-05 3.3184762e-05 4.1456983e-05 -2319.2348 0 8400 -2319.2348 -2319.2348 5.6532803e-07 8.5267931e-07 -5.5580865e-08 8.9888564e-07 -2319.2348 0 8440 -2319.2348 -2319.2348 -1.9341867e-07 -3.9211604e-08 -3.4108543e-07 -1.9995897e-07 -2319.2348 0 Loop time of 0.38543 on 1 procs for 293 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 = -2319.23479891 -2319.23479891 -2319.23479891 Force two-norm initial, final = 0.00252775 4.58317e-10 Force max component initial, final = 0.0021938 3.68288e-10 Final line search alpha, max atom move = 1 3.68288e-10 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33681 | 0.33681 | 0.33681 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013066 | 0.013066 | 0.013066 | 0.0 | 3.39 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.06 Other | | 0.03525 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8440 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8440 -2319.2347 -2319.2347 0.58917356 -0.40707933 0.6097021 1.5648979 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 8440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8440 -2319.2347 -2319.2347 0.58917356 -0.40707933 0.6097021 1.5648979 -2319.2347 0 8500 -2319.2347 -2319.2347 -0.00015158246 -0.0007285886 -0.00081628124 0.0010901225 -2319.2347 0 8600 -2319.2347 -2319.2347 -0.00017215592 -0.00015777445 -0.00012920943 -0.00022948389 -2319.2347 0 8691 -2319.2347 -2319.2347 5.8306306e-09 5.3074614e-08 4.5470805e-08 -8.1053527e-08 -2319.2347 0 Loop time of 0.32881 on 1 procs for 251 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 = -2319.23468631 -2319.23468631 -2319.23468631 Force two-norm initial, final = 0.00194153 1.438e-10 Force max component initial, final = 0.0016897 8.75179e-11 Final line search alpha, max atom move = 1 8.75179e-11 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28664 | 0.28664 | 0.28664 | 0.0 | 87.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011281 | 0.011281 | 0.011281 | 0.0 | 3.43 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.07 Other | | 0.03062 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8691 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8691 -2319.2347 -2319.2347 0.17498229 -0.12513298 0.18318369 0.46689617 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 8691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8691 -2319.2347 -2319.2347 0.17498229 -0.12513298 0.18318369 0.46689617 -2319.2347 0 8700 -2319.2347 -2319.2347 -0.0056088099 0.0040237163 -0.019897033 -0.00095311339 -2319.2347 0 8733 -2319.2347 -2319.2347 0.0018357283 0.021476141 -0.0011313096 -0.014837646 -2319.2347 0 Loop time of 0.055294 on 1 procs for 42 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 = -2319.23466007 -2319.23466007 -2319.23466007 Force two-norm initial, final = 0.000587167 2.88892e-05 Force max component initial, final = 0.000504133 2.3189e-05 Final line search alpha, max atom move = 1 2.3189e-05 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048232 | 0.048232 | 0.048232 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019331 | 0.0019331 | 0.0019331 | 0.0 | 3.50 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.03 Modify | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.07 Other | | 0.005072 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8733 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8733 -2319.2347 -2319.2347 -0.23737311 0.17828488 -0.24446126 -0.64594294 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 8733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8733 -2319.2347 -2319.2347 -0.23737311 0.17828488 -0.24446126 -0.64594294 -2319.2347 0 8782 -2319.2347 -2319.2347 0.0035712034 -0.011673285 0.035038792 -0.012651896 -2319.2347 0 Loop time of 0.0644429 on 1 procs for 49 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 = -2319.23472019 -2319.23472019 -2319.23472019 Force two-norm initial, final = 0.00079297 4.32755e-05 Force max component initial, final = 0.00069746 3.78333e-05 Final line search alpha, max atom move = 1 3.78333e-05 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05636 | 0.05636 | 0.05636 | 0.0 | 87.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021825 | 0.0021825 | 0.0021825 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3617e-05 | 3.3617e-05 | 3.3617e-05 | 0.0 | 0.05 Other | | 0.005867 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8782 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8782 -2319.2347 -2319.2347 0.17495005 -0.12532087 0.21001865 0.44015235 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 8782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8782 -2319.2347 -2319.2347 0.17495005 -0.12532087 0.21001865 0.44015235 -2319.2347 0 8800 -2319.2347 -2319.2347 0.00017654694 -0.0049569336 0.006982673 -0.0014960986 -2319.2347 0 8900 -2319.2347 -2319.2347 1.3538113e-05 -3.597705e-06 -1.6125089e-05 6.0337134e-05 -2319.2347 0 8909 -2319.2347 -2319.2347 -1.3594013e-06 1.4101922e-05 -1.788493e-05 -2.9519535e-07 -2319.2347 0 Loop time of 0.166078 on 1 procs for 127 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.23467934 -2319.23467934 -2319.23467934 Force two-norm initial, final = 0.000561096 5.05251e-08 Force max component initial, final = 0.000475256 1.93113e-08 Final line search alpha, max atom move = 1 1.93113e-08 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14501 | 0.14501 | 0.14501 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056581 | 0.0056581 | 0.0056581 | 0.0 | 3.41 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.07 Other | | 0.01526 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8909 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8909 -2319.2347 -2319.2347 0.067829522 -0.04314777 0.068333214 0.17830312 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 8909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8909 -2319.2347 -2319.2347 0.067829522 -0.04314777 0.068333214 0.17830312 -2319.2347 0 8937 -2319.2347 -2319.2347 0.00073416004 -0.0017053726 -0.006443894 0.010351747 -2319.2347 0 Loop time of 0.0368869 on 1 procs for 28 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 = -2319.23466007 -2319.23466007 -2319.23466007 Force two-norm initial, final = 0.000217759 1.37337e-05 Force max component initial, final = 0.000192524 1.11773e-05 Final line search alpha, max atom move = 1 1.11773e-05 Iterations, force evaluations = 28 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032232 | 0.032232 | 0.032232 | 0.0 | 87.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7643e-05 | 1.7643e-05 | 1.7643e-05 | 0.0 | 0.05 Other | | 0.003381 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8937 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8937 -2319.2347 -2319.2347 -0.034982879 0.025618172 -0.044721208 -0.085845602 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 8937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8937 -2319.2347 -2319.2347 -0.034982879 0.025618172 -0.044721208 -0.085845602 -2319.2347 0 9000 -2319.2347 -2319.2347 2.9142686e-05 -0.00096709558 0.00083501039 0.00021951325 -2319.2347 0 9059 -2319.2347 -2319.2347 -1.8381735e-07 -1.9003763e-07 -1.4090977e-07 -2.2050466e-07 -2319.2347 0 Loop time of 0.159621 on 1 procs for 122 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.2346624 -2319.2346624 -2319.2346624 Force two-norm initial, final = 0.000118878 7.14659e-10 Force max component initial, final = 9.26921e-05 2.38091e-10 Final line search alpha, max atom move = 1 2.38091e-10 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13941 | 0.13941 | 0.13941 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054908 | 0.0054908 | 0.0054908 | 0.0 | 3.44 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.07 Other | | 0.0146 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9059 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9059 -2319.2347 -2319.2347 0.030801851 -0.022472667 0.032467096 0.082411122 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 9059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9059 -2319.2347 -2319.2347 0.030801851 -0.022472667 0.032467096 0.082411122 -2319.2347 0 9100 -2319.2347 -2319.2347 -0.00023233 0.00068353023 -0.0012265018 -0.00015401848 -2319.2347 0 9200 -2319.2347 -2319.2347 5.5052939e-07 5.3698056e-07 9.5006689e-08 1.0196009e-06 -2319.2347 0 9231 -2319.2347 -2319.2347 -1.6841287e-07 5.3998015e-07 -2.639026e-07 -7.8131616e-07 -2319.2347 0 Loop time of 0.224723 on 1 procs for 172 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 = -2319.23465854 -2319.23465854 -2319.23465854 Force two-norm initial, final = 0.00010466 1.06989e-09 Force max component initial, final = 8.89837e-05 8.43629e-10 Final line search alpha, max atom move = 1 8.43629e-10 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1962 | 0.1962 | 0.1962 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076365 | 0.0076365 | 0.0076365 | 0.0 | 3.40 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.07 Other | | 0.02068 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9231 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9231 -2319.2347 -2319.2347 0.0049148829 -0.0048505737 0.0058098573 0.013785365 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 9231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9231 -2319.2347 -2319.2347 0.0049148829 -0.0048505737 0.0058098573 0.013785365 -2319.2347 0 9300 -2319.2347 -2319.2347 -3.0595912e-05 -2.2159327e-05 -3.9799848e-05 -2.982856e-05 -2319.2347 0 9395 -2319.2347 -2319.2347 1.1042138e-07 3.3599848e-08 1.8958984e-07 1.0807446e-07 -2319.2347 0 Loop time of 0.21695 on 1 procs for 164 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.23466007 -2319.23466007 -2319.23466007 Force two-norm initial, final = 2.32381e-05 2.70825e-10 Force max component initial, final = 1.48848e-05 2.0471e-10 Final line search alpha, max atom move = 1 2.0471e-10 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18906 | 0.18906 | 0.18906 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074573 | 0.0074573 | 0.0074573 | 0.0 | 3.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.07 Other | | 0.02026 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9395 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9395 -2319.2347 -2319.2347 0.00077845797 0.00022291873 0.00042726502 0.0016851901 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 9395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9395 -2319.2347 -2319.2347 0.00077845797 0.00022291873 0.00042726502 0.0016851901 -2319.2347 0 9400 -2319.2347 -2319.2347 0.00031957235 0.00027148781 0.00026007926 0.00042714998 -2319.2347 0 9488 -2319.2347 -2319.2347 2.1043469e-07 6.744067e-08 4.057618e-07 1.5810161e-07 -2319.2347 0 Loop time of 0.121557 on 1 procs for 93 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 = -2319.23465863 -2319.23465863 -2319.23465863 Force two-norm initial, final = 6.73319e-06 6.79761e-10 Force max component initial, final = 2.35867e-06 4.38123e-10 Final line search alpha, max atom move = 1 4.38123e-10 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10598 | 0.10598 | 0.10598 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041671 | 0.0041671 | 0.0041671 | 0.0 | 3.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.07 Other | | 0.01131 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9488 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9488 -2319.2347 -2319.2347 -0.0056931854 0.0046282901 -0.0062367904 -0.015471056 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 9488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9488 -2319.2347 -2319.2347 -0.0056931854 0.0046282901 -0.0062367904 -0.015471056 -2319.2347 0 9500 -2319.2347 -2319.2347 -1.4418807e-05 0.00013167958 1.9382428e-05 -0.00019431843 -2319.2347 0 9598 -2319.2347 -2319.2347 -3.8678744e-07 -5.1813279e-07 -8.5930476e-07 2.1707522e-07 -2319.2347 0 Loop time of 0.144071 on 1 procs for 110 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.23465854 -2319.23465854 -2319.23465854 Force two-norm initial, final = 2.1193e-05 1.16047e-09 Force max component initial, final = 1.67049e-05 9.27838e-10 Final line search alpha, max atom move = 1 9.27838e-10 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12572 | 0.12572 | 0.12572 | 0.0 | 87.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049286 | 0.0049286 | 0.0049286 | 0.0 | 3.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.06 Other | | 0.01333 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9598 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9598 -2319.2347 -2319.2347 -0.012165524 0.0090330406 -0.012902329 -0.032627284 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 9598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9598 -2319.2347 -2319.2347 -0.012165524 0.0090330406 -0.012902329 -0.032627284 -2319.2347 0 9600 -2319.2347 -2319.2347 -0.0053389709 -0.014155391 -0.0058772198 0.0040156979 -2319.2347 0 9700 -2319.2347 -2319.2347 -5.3730886e-08 8.6963311e-08 9.6857883e-08 -3.4501385e-07 -2319.2347 0 9784 -2319.2347 -2319.2347 -6.9938388e-08 -6.5065159e-08 -7.5983071e-08 -6.8766935e-08 -2319.2347 0 Loop time of 0.243308 on 1 procs for 186 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.23465979 -2319.23465979 -2319.23465979 Force two-norm initial, final = 4.18432e-05 1.96142e-10 Force max component initial, final = 3.52294e-05 8.2043e-11 Final line search alpha, max atom move = 1 8.2043e-11 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21244 | 0.21244 | 0.21244 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082908 | 0.0082908 | 0.0082908 | 0.0 | 3.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.07 Other | | 0.02237 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9784 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9784 -2319.2347 -2319.2347 0.0068914682 -0.0050675143 0.0072836948 0.018458224 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 9784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9784 -2319.2347 -2319.2347 0.0068914682 -0.0050675143 0.0072836948 0.018458224 -2319.2347 0 9800 -2319.2347 -2319.2347 0.0002010314 -0.0024460511 -0.0014792171 0.0045283624 -2319.2347 0 9900 -2319.2347 -2319.2347 -4.66696e-06 -5.29119e-06 -6.8253227e-06 -1.8843674e-06 -2319.2347 0 9939 -2319.2347 -2319.2347 2.4108178e-07 -9.4612163e-09 2.2754722e-07 5.0515933e-07 -2319.2347 0 Loop time of 0.202105 on 1 procs for 155 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 = -2319.234659 -2319.234659 -2319.234659 Force two-norm initial, final = 2.35402e-05 6.01886e-10 Force max component initial, final = 1.99303e-05 5.45448e-10 Final line search alpha, max atom move = 1 5.45448e-10 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17644 | 0.17644 | 0.17644 | 0.0 | 87.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069149 | 0.0069149 | 0.0069149 | 0.0 | 3.42 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.07 Other | | 0.01857 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9939 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9939 -2319.2347 -2319.2347 0.0052738438 -0.0039661238 0.0056179295 0.014169726 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 9939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9939 -2319.2347 -2319.2347 0.0052738438 -0.0039661238 0.0056179295 0.014169726 -2319.2347 0 10000 -2319.2347 -2319.2347 -3.5102865e-07 -2.8527125e-06 -2.5334631e-06 4.3330896e-06 -2319.2347 0 10071 -2319.2347 -2319.2347 9.40449e-08 5.6239227e-07 -4.1923497e-07 1.3897741e-07 -2319.2347 0 Loop time of 0.173701 on 1 procs for 132 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 = -2319.23465854 -2319.23465854 -2319.23465854 Force two-norm initial, final = 1.83121e-05 8.214e-10 Force max component initial, final = 1.52998e-05 6.07245e-10 Final line search alpha, max atom move = 1 6.07245e-10 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15168 | 0.15168 | 0.15168 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059488 | 0.0059488 | 0.0059488 | 0.0 | 3.42 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.07 Other | | 0.01593 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10071 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10071 -2319.2347 -2319.2347 0.0036557607 -0.0028642172 0.0039512137 0.0098802855 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 10071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10071 -2319.2347 -2319.2347 0.0036557607 -0.0028642172 0.0039512137 0.0098802855 -2319.2347 0 10100 -2319.2347 -2319.2347 0.00025083414 0.00059060954 -0.00015625197 0.00031814486 -2319.2347 0 10192 -2319.2347 -2319.2347 1.9050845e-06 1.9347121e-06 1.7132021e-06 2.0673393e-06 -2319.2347 0 Loop time of 0.158554 on 1 procs for 121 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 = -2319.23465842 -2319.23465842 -2319.23465842 Force two-norm initial, final = 1.31376e-05 4.0534e-09 Force max component initial, final = 1.06683e-05 2.23222e-09 Final line search alpha, max atom move = 1 2.23222e-09 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13855 | 0.13855 | 0.13855 | 0.0 | 87.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053821 | 0.0053821 | 0.0053821 | 0.0 | 3.39 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.07 Other | | 0.0145 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10192 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10192 -2319.2347 -2319.2347 0.0020396357 -0.0017615106 0.0022872775 0.0055931402 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 10192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10192 -2319.2347 -2319.2347 0.0020396357 -0.0017615106 0.0022872775 0.0055931402 -2319.2347 0 10200 -2319.2347 -2319.2347 -6.1747386e-05 0.0015886301 -0.0041108904 0.0023370182 -2319.2347 0 10300 -2319.2347 -2319.2347 2.9785432e-07 -3.9019913e-07 1.3058771e-06 -2.2114995e-08 -2319.2347 0 10302 -2319.2347 -2319.2347 8.5883154e-08 9.2149745e-08 7.1641566e-08 9.3858152e-08 -2319.2347 0 Loop time of 0.144286 on 1 procs for 110 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.23465863 -2319.23465863 -2319.23465863 Force two-norm initial, final = 8.12601e-06 2.41221e-10 Force max component initial, final = 6.03922e-06 1.01344e-10 Final line search alpha, max atom move = 1 1.01344e-10 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12586 | 0.12586 | 0.12586 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004981 | 0.004981 | 0.004981 | 0.0 | 3.45 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.03 Modify | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.06 Other | | 0.01333 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10302 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10302 -2319.2347 -2319.2347 -0.00081653761 0.00074414724 -0.0009344527 -0.0022593074 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 10302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10302 -2319.2347 -2319.2347 -0.00081653761 0.00074414724 -0.0009344527 -0.0022593074 -2319.2347 0 10400 -2319.2347 -2319.2347 1.9835193e-06 3.7815954e-06 1.8022858e-06 3.666766e-07 -2319.2347 0 10443 -2319.2347 -2319.2347 -1.8101442e-08 1.5767307e-08 -3.0328865e-08 -3.9742768e-08 -2319.2347 0 Loop time of 0.184811 on 1 procs for 141 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.23465848 -2319.23465848 -2319.23465848 Force two-norm initial, final = 3.46855e-06 1.25502e-10 Force max component initial, final = 2.4395e-06 4.29124e-11 Final line search alpha, max atom move = 1 4.29124e-11 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16126 | 0.16126 | 0.16126 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063276 | 0.0063276 | 0.0063276 | 0.0 | 3.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.06 Other | | 0.01709 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10443 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10443 -2319.2347 -2319.2347 -0.0012211252 0.001019405 -0.001351071 -0.0033317097 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 10443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10443 -2319.2347 -2319.2347 -0.0012211252 0.001019405 -0.001351071 -0.0033317097 -2319.2347 0 10500 -2319.2347 -2319.2347 3.1224199e-06 5.6837516e-06 4.1613137e-06 -4.7780553e-07 -2319.2347 0 10600 -2319.2347 -2319.2347 -1.0033802e-07 -2.2999858e-07 -4.666595e-09 -6.6348886e-08 -2319.2347 0 Loop time of 0.204882 on 1 procs for 157 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.23465842 -2319.23465842 -2319.23465842 Force two-norm initial, final = 4.67428e-06 2.63453e-10 Force max component initial, final = 3.59743e-06 2.48342e-10 Final line search alpha, max atom move = 1 2.48342e-10 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17873 | 0.17873 | 0.17873 | 0.0 | 87.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070596 | 0.0070596 | 0.0070596 | 0.0 | 3.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.07 Other | | 0.01893 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10600 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10600 -2319.2347 -2319.2347 -0.0016256917 0.0012944922 -0.0017675629 -0.0044040045 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 10600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10600 -2319.2347 -2319.2347 -0.0016256917 0.0012944922 -0.0017675629 -0.0044040045 -2319.2347 0 10687 -2319.2347 -2319.2347 -2.5865269e-07 -1.7509329e-07 -3.347956e-07 -2.660692e-07 -2319.2347 0 Loop time of 0.114122 on 1 procs for 87 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 = -2319.23465844 -2319.23465844 -2319.23465844 Force two-norm initial, final = 5.93067e-06 6.34195e-10 Force max component initial, final = 4.75524e-06 3.61497e-10 Final line search alpha, max atom move = 1 3.61497e-10 Iterations, force evaluations = 87 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099679 | 0.099679 | 0.099679 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039129 | 0.0039129 | 0.0039129 | 0.0 | 3.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.06 Other | | 0.01046 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10687 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10687 -2319.2347 -2319.2347 0.00086309754 -0.00068195305 0.00093550919 0.0023357365 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10687 -2319.2347 -2319.2347 0.00086309754 -0.00068195305 0.00093550919 0.0023357365 -2319.2347 0 10700 -2319.2347 -2319.2347 2.7900229e-06 0.00011772169 -0.00015300959 4.3657961e-05 -2319.2347 0 10800 -2319.2347 -2319.2347 -1.1822358e-07 -5.8007436e-07 -7.7634225e-07 1.0017459e-06 -2319.2347 0 10827 -2319.2347 -2319.2347 -2.8831678e-07 -2.7216609e-07 2.2507366e-07 -8.178579e-07 -2319.2347 0 Loop time of 0.184181 on 1 procs for 140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2319.23465842 -2319.23465842 -2319.23465842 Force two-norm initial, final = 3.12428e-06 9.68234e-10 Force max component initial, final = 2.52202e-06 8.83085e-10 Final line search alpha, max atom move = 1 8.83085e-10 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16069 | 0.16069 | 0.16069 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062642 | 0.0062642 | 0.0062642 | 0.0 | 3.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.07 Other | | 0.01707 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10827 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10827 -2319.2347 -2319.2347 0.00076194732 -0.00061321582 0.00083193928 0.0020671185 -2319.2347 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 10827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10827 -2319.2347 -2319.2347 0.00076194732 -0.00061321582 0.00083193928 0.0020671185 -2319.2347 0 10900 -2319.2347 -2319.2347 -9.0441097e-06 1.6897025e-06 -1.6225266e-05 -1.2596766e-05 -2319.2347 0 11000 -2319.2347 -2319.2347 3.9422612e-07 -2.4840835e-06 1.557474e-06 2.1092878e-06 -2319.2347 0 11030 -2319.2347 -2319.2347 -4.2528634e-08 -1.6490817e-08 -1.3037225e-08 -9.8057861e-08 -2319.2347 0 Loop time of 0.265045 on 1 procs for 203 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 = -2319.23465842 -2319.23465842 -2319.23465842 Force two-norm initial, final = 2.80627e-06 1.44552e-10 Force max component initial, final = 2.23198e-06 1.05878e-10 Final line search alpha, max atom move = 1 1.05878e-10 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23153 | 0.23153 | 0.23153 | 0.0 | 87.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089395 | 0.0089395 | 0.0089395 | 0.0 | 3.37 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.06 Other | | 0.02436 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:17 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 ***********************************************************